Gibberellin A36



Compound IDCDAMM00416
Common nameGibberellin A36
IUPAC name(1R,2S,3S,4S,5S,8R,9R,12R)-8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
Molecular formulaC20H26O6

Experimental data

Retention time38.62
Adduct[M+H]+
Actual mz363.184
Theoretical mz363.18
Error9.59
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.56

Identifiers and class information

Inchi keyJZBLVVPDEDCVQA-WUAMTQAGNA-N
SmilesC[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)O)C(=O)O
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)2
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)362.422
Computed dipole moment(dipole)4.69
Total solvent accessible surface area (SASA)543.156
Hydrophobic component of SASA (FOSA)317.408
Hydrophilic component of SASA (FISA)195.899
Pie component of the SASA (PISA)29.849
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1034.88
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)6.7
Free energy of solvation of dipole (dip^2/V)0.0212573
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0174448
Globularity descriptor (glob)0.910965
Predicted polarizability in cubic angstroms (QPpolrz)32.979
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.118
Predicted octanol/gas partition coefficient (QPlogPoct)17.774
Predicted water/gas partition coefficient (QPlogPw)11.208
Predicted octanol/water partition coefficient (QPlogPo/w)2.668
Predicted aqueous solubility (QPlogS)-3.291
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.883
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)0.5
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)8.818
Predicted brain/blood partition coefficient (QPlogBB)-1.251
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)4.813
Predicted skin permeability, log Kp (QPlogKp)-4.641
PM3 calculated ionization potential (IP(ev))10.212
PM3 calculated electron affinity (EA(eV))-0.426
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-0.275
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)59.49
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)127.702
Number of nitrogen and oxygen atoms (#NandO)6
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
P09874PARP1Poly [ADP-ribose] polymerase-1T06273SwissTargetPrediction
P12821ACEAngiotensin-converting enzymeT98311SwissTargetPrediction
P00797RENReninT61622SwissTargetPrediction
P02766TTRTransthyretinT86462SwissTargetPrediction
Q96RI1NR1H4Bile acid receptor FXRT51426SwissTargetPrediction
P08473MMENeprilysinT05409SwissTargetPrediction
Q9ULX7CA14Carbonic anhydrase XIVT31992SwissTargetPrediction
P22748CA4Carbonic anhydrase IVT53378SwissTargetPrediction
P15121AKR1B1Aldose reductaseT26623SwissTargetPrediction
P35354PTGS2Cyclooxygenase-2T66665SwissTargetPrediction
P10275ARAndrogen ReceptorT11211SwissTargetPrediction
O14684PTGESProstaglandin E synthaseT02562SwissTargetPrediction
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P28845HSD11B111-beta-hydroxysteroid dehydrogenase 1T65200SwissTargetPrediction
P06746POLBDNA polymerase beta (by homology)T06958SwissTargetPrediction
P16662UGT2B7UDP-glucuronosyltransferase 2B7T62815SwissTargetPrediction
P09467FBP1Fructose-1,6-bisphosphataseT83391SwissTargetPrediction
P21964COMTCatechol O-methyltransferase (by homology)T76904SwissTargetPrediction
P11309PIM1Serine/threonine-protein kinase PIM1T50594SwissTargetPrediction
Q9P1W9PIM2Serine/threonine-protein kinase PIM2T07279SwissTargetPrediction
P48147PREPProlyl endopeptidaseT86161SwissTargetPrediction
Q96S37SLC22A12Solute carrier family 22 member 12T86057SwissTargetPrediction
P49356FNTBFarnesyl protein transferaseT13127SwissTargetPrediction
P20701ITGALIntercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2T35640SwissTargetPrediction
P0DMV8HSPA1AHeat shock 70 kDa protein 1T49639SwissTargetPrediction
P11388TOP2ADNA topoisomerase II alphaT17048SwissTargetPrediction
P35222CTNNB1Axin1/beta-cateninT82795SwissTargetPrediction
P23109AMPD1AMP deaminase 1T84553SwissTargetPrediction
P15085CPA1Carboxypeptidase A1T33966SwissTargetPrediction
P68400CSNK2A1Casein kinase II alphaT51565SwissTargetPrediction
P14735IDEInsulin-degrading enzymeT81900SwissTargetPrediction
P23109AMPD1AMP deaminase 1T84553SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction
Q9NS86LANCL2LanC-like protein 2T63207SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T06273DI0006Acquired cutaneous blood vessel malformation[ICD-11: EF20]P09874PARP1
T06273DI0143Fallopian tube cancer[ICD-11: 2C74]P09874PARP1
T06273DI0321Ovarian cancer[ICD-11: 2C73]P09874PARP1
T06273DI0334Peritoneal cancer[ICD-11: 2C51]P09874PARP1
T98311DI0175Heart failure[ICD-11: BD10-BD1Z]P12821ACE
T98311DI0190Hypertension[ICD-11: BA00-BA04]P12821ACE
T61622DI0190Hypertension[ICD-11: BA00-BA04]P00797REN
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
T51426DI0043Autoimmune liver disease[ICD-11: DB96]Q96RI1NR1H4
T51426DI0077Cholelithiasis[ICD-11: DC11]Q96RI1NR1H4
T51426DI0320Osteoarthritis[ICD-11: FA00-FA05]Q96RI1NR1H4
T05409DI0175Heart failure[ICD-11: BD10-BD1Z]P08473MME
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
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
T02562DI0025Alzheimer disease[ICD-11: 8A20]O14684PTGES
T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
T65200DI0210Influenza[ICD-11: 1E30-1E32]P28845HSD11B1
T65200DI0239Lupus erythematosus[ICD-11: 4A40]P28845HSD11B1
T65200DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P28845HSD11B1
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T83391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P09467FBP1
T76904DI0331Parkinsonism[ICD-11: 8A00]P21964COMT
T50594DI0012Acute myeloid leukaemia[ICD-11: 2A60]P11309PIM1
T50594DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11309PIM1
T07279DI0274Multiple myeloma[ICD-11: 2A83]Q9P1W9PIM2
T07279DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9P1W9PIM2
T86161DI0092Coeliac disease[ICD-11: DA95]P48147PREP
T86161DI0210Influenza[ICD-11: 1E30-1E32]P48147PREP
T86161DI0238Lung cancer[ICD-11: 2C25]P48147PREP
T86161DI0265Mild neurocognitive disorder[ICD-11: 6D71]P48147PREP
T86057DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q96S37SLC22A12
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
T35640DI0351Psoriasis[ICD-11: EA90]P20701ITGAL
T35640DI0436Visual system disease[ICD-11: 9E1Z]P20701ITGAL
T49639DI0121Diabetic foot ulcer[ICD-11: BD54]P0DMV8HSPA1A
T49639DI0180Herpes simplex infection[ICD-11: 1F00]P0DMV8HSPA1A
T49639DI0231Leukaemia[ICD-11: 2A60-2B33]P0DMV8HSPA1A
T49639DI0244Malignant digestive organ neoplasm[ICD-11: 2C11]P0DMV8HSPA1A
T49639DI0260Metastatic malignant neoplasm[ICD-11: 2D50-2E09]P0DMV8HSPA1A
T49639DI0298Neuropathy[ICD-11: 8C0Z]P0DMV8HSPA1A
T49639DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMV8HSPA1A
T49639DI0395Stomach cancer[ICD-11: 2B72]P0DMV8HSPA1A
T17048DI0012Acute myeloid leukaemia[ICD-11: 2A60]P11388TOP2A
T17048DI0225Kaposi sarcoma[ICD-11: 2B57]P11388TOP2A
T17048DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11388TOP2A
T82795DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35222CTNNB1
T51565DI0104Coronavirus infection[ICD-11: 1D92]P68400CSNK2A1
T51565DI0235Liver cancer[ICD-11: 2C12]P68400CSNK2A1
T51565DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P68400CSNK2A1
T81900DI0383Skin and skin-structure infection[ICD-11: 1F28-1G0Z]P14735IDE
T63207DI0366Rheumatoid arthritis[ICD-11: FA20]Q9NS86LANCL2
T63207DI0419Ulcerative colitis[ICD-11: DD71]Q9NS86LANCL2

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