Gibberellin A87



Compound IDCDAMM02849
Common nameGibberellin A87
IUPAC name4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
Molecular formulaC19H22O7

Experimental data

Retention time2.52
Adduct[M+H]+
Actual mz363.141
Theoretical mz363.144
Error9.02
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.1112

Identifiers and class information

Inchi keyDBCALXGMWSCZIP-UHFFFAOYNA-N
SmilesO=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CC(O)C5(O)C(=C)CC14C5
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)362.379
Computed dipole moment(dipole)6.469
Total solvent accessible surface area (SASA)533.521
Hydrophobic component of SASA (FOSA)213.693
Hydrophilic component of SASA (FISA)232.507
Pie component of the SASA (PISA)87.321
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)998.122
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)9.15
Free energy of solvation of dipole (dip^2/V)0.0419293
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0343004
Globularity descriptor (glob)0.905321
Predicted polarizability in cubic angstroms (QPpolrz)32.056
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.878
Predicted octanol/gas partition coefficient (QPlogPoct)22.208
Predicted water/gas partition coefficient (QPlogPw)17.167
Predicted octanol/water partition coefficient (QPlogPo/w)0.682
Predicted aqueous solubility (QPlogS)-2.708
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.181
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.673
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)15.655
Predicted brain/blood partition coefficient (QPlogBB)-1.569
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)7.037
Predicted skin permeability, log Kp (QPlogKp)-5.113
PM3 calculated ionization potential (IP(ev))10.148
PM3 calculated electron affinity (EA(eV))-0.118
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-0.514
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)52.318
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)140.104
Number of nitrogen and oxygen atoms (#NandO)7
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P12821ACEAngiotensin-converting enzymeT98311SwissTargetPrediction
P15144ANPEPAminopeptidase NT67272SwissTargetPrediction
P00734F2ThrombinT94033SwissTargetPrediction
P09960LTA4HLeukotriene A4 hydrolaseT03691SwissTargetPrediction
P08473MMENeprilysinT05409SwissTargetPrediction
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction
P15121AKR1B1Aldose reductaseT26623SwissTargetPrediction
Q5T7T8COX1Prostaglandin G/H synthase 1T60529SwissTargetPrediction
P35354PTGS2Cyclooxygenase-2T66665SwissTargetPrediction
P10275ARAndrogen ReceptorT11211SwissTargetPrediction
P08235NR3C2Mineralocorticoid receptorT72168SwissTargetPrediction
P04150NR3C1Glucocorticoid receptorT40016SwissTargetPrediction
P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
P14902IDO1Indoleamine 2,3-dioxygenaseT89697SwissTargetPrediction
P09467FBP1Fructose-1,6-bisphosphataseT83391SwissTargetPrediction
Q07817BCL2L1Apoptosis regulator Bcl-XT56510SwissTargetPrediction
P30291WEE1Serine/threonine-protein kinase WEE1T69991SwissTargetPrediction
Q9HAN5TRP1Cationic trypsinogenT27602SwissTargetPrediction
O14746TERTTelomerase reverse transcriptaseT86052SwissTargetPrediction
Q08499PDE4DPhosphodiesterase 4DT02001SwissTargetPrediction
Q96S37SLC22A12Solute carrier family 22 member 12T86057SwissTargetPrediction
P04035HMGCRHMG-CoA reductaseT53585SwissTargetPrediction
P16581SELESelectin ET72835SwissTargetPrediction
Q05655PRKCDProtein kinase C deltaT44861SwissTargetPrediction
P42892ECE1Endothelin-converting enzyme 1T50970SwissTargetPrediction
P23109AMPD1AMP deaminase 1T84553SwissTargetPrediction
P25024CXCR1Interleukin-8 receptor AT00884SwissTargetPrediction
P55085F2RL1Proteinase-activated receptor 2T62841SwissTargetPrediction
P67775PPP2CASerine/threonine protein phosphatase 2A, catalytic subunit, alpha isoformT40491SwissTargetPrediction
Q99895CTRCChymotrypsin CT10118SwissTargetPrediction
P10619CTSALysosomal protective proteinT37154SwissTargetPrediction
P16109SELPP-selectinT10965SwissTargetPrediction
P14151SELLLeukocyte adhesion molecule-1T60526SwissTargetPrediction
P12268IMPDH2Inosine-5'-monophosphate dehydrogenase 2T89360SwissTargetPrediction
P68400CSNK2A1Casein kinase II alphaT51565SwissTargetPrediction
P00390GSRGlutathione reductaseT30803SwissTargetPrediction
P23109AMPD1AMP deaminase 1T84553SwissTargetPrediction
P01584IL1BInterleukin-1 betaT42000SwissTargetPrediction
Q16549PCSK7Subtilisin/kexin type 7T33211SwissTargetPrediction
P22001KCNA3Voltage-gated potassium channel subunit Kv1.3T76914SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction
P53396ACLYATP-citrate synthaseT52189SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T98311DI0175Heart failure[ICD-11: BD10-BD1Z]P12821ACE
T98311DI0190Hypertension[ICD-11: BA00-BA04]P12821ACE
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
T94033DI0052Bleeding disorder[ICD-11: GA20-GA21]P00734F2
T94033DI0091Coagulation defect[ICD-11: 3B10]P00734F2
T94033DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P00734F2
T94033DI0275Multiple sclerosis[ICD-11: 8A40]P00734F2
T94033DI0287Myocardial infarction[ICD-11: BA41-BA43]P00734F2
T94033DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P00734F2
T94033DI0403Thrombocytopenia[ICD-11: 3B64]P00734F2
T94033DI0405Thrombosis[ICD-11: DB61-GB90]P00734F2
T03691DI0012Acute myeloid leukaemia[ICD-11: 2A60]P09960LTA4H
T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
T60529DI0141Eye anterior segment structural developmental anomaly[ICD-11: LA11]Q5T7T8COX1
T60529DI0145Female pelvic pain[ICD-11: GA34]Q5T7T8COX1
T60529DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q5T7T8COX1
T60529DI0207Indeterminate colitis[ICD-11: DD72]Q5T7T8COX1
T60529DI0306Nutritional deficiency[ICD-11: 5B50-5B71]Q5T7T8COX1
T60529DI0320Osteoarthritis[ICD-11: FA00-FA05]Q5T7T8COX1
T60529DI0324Pain[ICD-11: MG30-MG3Z]Q5T7T8COX1
T60529DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q5T7T8COX1
T60529DI0366Rheumatoid arthritis[ICD-11: FA20]Q5T7T8COX1
T60529DI0372Seborrhoeic dermatitis[ICD-11: EA81]Q5T7T8COX1
T60529DI0416Tuberculosis[ICD-11: 1B10-1B12]Q5T7T8COX1
T60529DI0419Ulcerative colitis[ICD-11: DD71]Q5T7T8COX1
T66665DI0087Chronic pain[ICD-11: MG30]P35354PTGS2
T66665DI0145Female pelvic pain[ICD-11: GA34]P35354PTGS2
T66665DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P35354PTGS2
T66665DI0207Indeterminate colitis[ICD-11: DD72]P35354PTGS2
T66665DI0227Knee osteoarthritis[ICD-11: FA01]P35354PTGS2
T66665DI0320Osteoarthritis[ICD-11: FA00-FA05]P35354PTGS2
T66665DI0324Pain[ICD-11: MG30-MG3Z]P35354PTGS2
T66665DI0366Rheumatoid arthritis[ICD-11: FA20]P35354PTGS2
T66665DI0416Tuberculosis[ICD-11: 1B10-1B12]P35354PTGS2
T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR
T72168DI0018Adrenocortical insufficiency[ICD-11: 5A74]P08235NR3C2
T72168DI0083Chronic kidney disease[ICD-11: GB61]P08235NR3C2
T72168DI0100Contraceptive management[ICD-11: QA21]P08235NR3C2
T72168DI0175Heart failure[ICD-11: BD10-BD1Z]P08235NR3C2
T72168DI0190Hypertension[ICD-11: BA00-BA04]P08235NR3C2
T72168DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P08235NR3C2
T40016DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P04150NR3C1
T40016DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P04150NR3C1
T40016DI0037Asthma[ICD-11: CA23]P04150NR3C1
T40016DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P04150NR3C1
T40016DI0108Cushing syndrome[ICD-11: 5A70]P04150NR3C1
T40016DI0280Muscular dystrophy[ICD-11: 8C70]P04150NR3C1
T40016DI0314Oesophagitis[ICD-11: DA24]P04150NR3C1
T40016DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P04150NR3C1
T40016DI0366Rheumatoid arthritis[ICD-11: FA20]P04150NR3C1
T40016DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04150NR3C1
T40016DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]P04150NR3C1
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T89697DI0117Depression[ICD-11: 6A70-6A7Z]P14902IDO1
T83391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P09467FBP1
T56510DI0286Myeloproliferative neoplasm[ICD-11: 2A20]Q07817BCL2L1
T69991DI0321Ovarian cancer[ICD-11: 2C73]P30291WEE1
T69991DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P30291WEE1
T69991DI0429Uterine ligament/parametrium/uterine adnexa neoplasm[ICD-11: 2C72]P30291WEE1
T27602DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q9HAN5TRP1
T27602DI0274Multiple myeloma[ICD-11: 2A83]Q9HAN5TRP1
T86052DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]O14746TERT
T86052DI0284Myelodysplastic syndrome[ICD-11: 2A37]O14746TERT
T86052DI0326Pancreatic cancer[ICD-11: 2C10]O14746TERT
T02001DI0411Tonus and reflex abnormality[ICD-11: MB47]Q08499PDE4D
T86057DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q96S37SLC22A12
T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
T72835DI0012Acute myeloid leukaemia[ICD-11: 2A60]P16581SELE
T72835DI0037Asthma[ICD-11: CA23]P16581SELE
T72835DI0039Atopic eczema[ICD-11: EA80]P16581SELE
T72835DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P16581SELE
T72835DI0088Circulatory system disease[ICD-11: BE2Z]P16581SELE
T72835DI0190Hypertension[ICD-11: BA00-BA04]P16581SELE
T72835DI0351Psoriasis[ICD-11: EA90]P16581SELE
T44861DI0287Myocardial infarction[ICD-11: BA41-BA43]Q05655PRKCD
T00884DI0324Pain[ICD-11: MG30-MG3Z]P25024CXCR1
T62841DI0087Chronic pain[ICD-11: MG30]P55085F2RL1
T40491DI0268Molluscum contagiosum[ICD-11: 1E76]P67775PPP2CA
T37154DI0009Acute diabete complication[ICD-11: 5A2Y]P10619CTSA
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T60526DI0037Asthma[ICD-11: CA23]P14151SELL
T60526DI0088Circulatory system disease[ICD-11: BE2Z]P14151SELL
T89360DI0413Transplant rejection[ICD-11: NE84]P12268IMPDH2
T51565DI0104Coronavirus infection[ICD-11: 1D92]P68400CSNK2A1
T51565DI0235Liver cancer[ICD-11: 2C12]P68400CSNK2A1
T51565DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P68400CSNK2A1
T30803DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00390GSR
T42000DI0267Mineral excesses[ICD-11: 5B91]P01584IL1B
T42000DI0269Monogenic autoinflammatory syndrome[ICD-11: 4A60]P01584IL1B
T42000DI0320Osteoarthritis[ICD-11: FA00-FA05]P01584IL1B
T42000DI0366Rheumatoid arthritis[ICD-11: FA20]P01584IL1B
T76914DI0198Idiopathic inflammatory myopathy[ICD-11: 4A41]P22001KCNA3
T76914DI0351Psoriasis[ICD-11: EA90]P22001KCNA3
T76914DI0352Psoriatic arthritis[ICD-11: FA21]P22001KCNA3
T52189DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P53396ACLY

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