(S)-Abscisic acid



Compound IDCDAMM02129
Common name(S)-Abscisic acid
IUPAC name5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
Molecular formulaC15H20O4

Experimental data

Retention time8.78
Adduct[M+H]+
Actual mz265.143
Theoretical mz265.143
Error0.84
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9033

Identifiers and class information

Inchi keyJLIDBLDQVAYHNE-VHGGIAACNA-N
SmilesO=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C
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)5
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)264.321
Computed dipole moment(dipole)7.623
Total solvent accessible surface area (SASA)509.592
Hydrophobic component of SASA (FOSA)298.066
Hydrophilic component of SASA (FISA)181.357
Pie component of the SASA (PISA)30.169
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)908.223
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)4.75
Free energy of solvation of dipole (dip^2/V)0.0639834
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0131821
Globularity descriptor (glob)0.890029
Predicted polarizability in cubic angstroms (QPpolrz)27.271
Predicted hexadecane/gas partition coefficient (QPlogPC16)8.745
Predicted octanol/gas partition coefficient (QPlogPoct)15.097
Predicted water/gas partition coefficient (QPlogPw)8.889
Predicted octanol/water partition coefficient (QPlogPo/w)2.188
Predicted aqueous solubility (QPlogS)-3.087
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.86
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.648
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)47.829
Predicted brain/blood partition coefficient (QPlogBB)-1.264
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)23.534
Predicted skin permeability, log Kp (QPlogKp)-4.276
PM3 calculated ionization potential (IP(ev))10.105
PM3 calculated electron affinity (EA(eV))0.681
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-0.187
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)69.819
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)95.161
Number of nitrogen and oxygen atoms (#NandO)4
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P35228NOS2Nitric oxide synthase, inducibleT02703SwissTargetPrediction
P09874PARP1Poly [ADP-ribose] polymerase-1T06273SwissTargetPrediction
P12821ACEAngiotensin-converting enzymeT98311SwissTargetPrediction
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SwissTargetPrediction
O75762TRPA1Transient receptor potential cation channel subfamily A member 1T84040SwissTargetPrediction
P08235NR3C2Mineralocorticoid receptorT72168SwissTargetPrediction
P04150NR3C1Glucocorticoid receptorT40016SwissTargetPrediction
P06401PGRProgesterone receptorT22939SwissTargetPrediction
P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
P09467FBP1Fructose-1,6-bisphosphataseT83391SwissTargetPrediction
P09917ALOX5Arachidonate 5-lipoxygenaseT00140SwissTargetPrediction
P11309PIM1Serine/threonine-protein kinase PIM1T50594SwissTargetPrediction
P24941CDK2Cyclin-dependent kinase 2T70176SwissTargetPrediction
Q9P1W9PIM2Serine/threonine-protein kinase PIM2T07279SwissTargetPrediction
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SwissTargetPrediction
P18054ALOX12Arachidonate 12-lipoxygenaseT35527SwissTargetPrediction
P37231PPARGPeroxisome proliferator-activated receptor gammaT58921SwissTargetPrediction
Q96S37SLC22A12Solute carrier family 22 member 12T86057SwissTargetPrediction
P20701ITGALIntercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2T35640SwissTargetPrediction
P10276RARARetinoic acid receptor alphaT94085SwissTargetPrediction and SEA
P35222CTNNB1Axin1/beta-cateninT82795SwissTargetPrediction
P15085CPA1Carboxypeptidase A1T33966SwissTargetPrediction
P24557TBXAS1Thromboxane-A synthaseT78356SwissTargetPrediction
P19793RXRARetinoid X receptor alpha (by homology)T13726SwissTargetPrediction and SEA
P12268IMPDH2Inosine-5'-monophosphate dehydrogenase 2T89360SwissTargetPrediction
P23109AMPD1AMP deaminase 1T84553SwissTargetPrediction
Q9NS86LANCL2LanC-like protein 2T63207SEA
P28702RXRBRetinoid X receptor betaT60077SEA
P13631RARGRetinoic acid receptor gammaT82146SwissTargetPrediction and SEA
P48443RXRGRetinoid X receptor gammaT46456SwissTargetPrediction and SEA
P10826RARBRetinoic acid receptor betaT61657SwissTargetPrediction and SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T02703DI0083Chronic kidney disease[ICD-11: GB61]P35228NOS2
T02703DI0320Osteoarthritis[ICD-11: FA00-FA05]P35228NOS2
T02703DI0375Sepsis[ICD-11: 1G40-1G41]P35228NOS2
T02703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35228NOS2
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
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
T84040DI0422Upper respiratory tract disorder[ICD-11: CA0Z]O75762TRPA1
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
T22939DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06401PGR
T22939DI0100Contraceptive management[ICD-11: QA21]P06401PGR
T22939DI0255Menstrual cycle bleeding disorder[ICD-11: GA20]P06401PGR
T22939DI0344Preterm labour/delivery[ICD-11: JB00]P06401PGR
T22939DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06401PGR
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T83391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P09467FBP1
T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
T50594DI0012Acute myeloid leukaemia[ICD-11: 2A60]P11309PIM1
T50594DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11309PIM1
T70176DI0060Brain cancer[ICD-11: 2A00]P24941CDK2
T70176DI0062Breast cancer[ICD-11: 2C60-2C6Y]P24941CDK2
T70176DI0238Lung cancer[ICD-11: 2C25]P24941CDK2
T70176DI0241Lymphoma[ICD-11: 2A80-2A86]P24941CDK2
T70176DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P24941CDK2
T70176DI0303Non-small-cell lung cancer[ICD-11: 2C25]P24941CDK2
T70176DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P24941CDK2
T70176DI0406Thymoma[ICD-11: 2C27]P24941CDK2
T07279DI0274Multiple myeloma[ICD-11: 2A83]Q9P1W9PIM2
T07279DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9P1W9PIM2
T58921DI0009Acute diabete complication[ICD-11: 5A2Y]P37231PPARG
T58921DI0025Alzheimer disease[ICD-11: 8A20]P37231PPARG
T58921DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P37231PPARG
T86057DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q96S37SLC22A12
T35640DI0351Psoriasis[ICD-11: EA90]P20701ITGAL
T35640DI0436Visual system disease[ICD-11: 9E1Z]P20701ITGAL
T94085DI0025Alzheimer disease[ICD-11: 8A20]P10276RARA
T94085DI0251Mature T-cell lymphoma[ICD-11: 2A90]P10276RARA
T82795DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35222CTNNB1
T78356DI0030Angina pectoris[ICD-11: BA40]P24557TBXAS1
T13726DI0225Kaposi sarcoma[ICD-11: 2B57]P19793RXRA
T13726DI0283Mycosis fungoides[ICD-11: 2B01]P19793RXRA
T89360DI0413Transplant rejection[ICD-11: NE84]P12268IMPDH2
T63207DI0366Rheumatoid arthritis[ICD-11: FA20]Q9NS86LANCL2
T63207DI0419Ulcerative colitis[ICD-11: DD71]Q9NS86LANCL2
T60077DI0225Kaposi sarcoma[ICD-11: 2B57]P28702RXRB
T82146DI0005Acne vulgaris[ICD-11: ED80]P13631RARG
T82146DI0012Acute myeloid leukaemia[ICD-11: 2A60]P13631RARG
T82146DI0225Kaposi sarcoma[ICD-11: 2B57]P13631RARG
T82146DI0277Muscle calcification/ossification[ICD-11: FB31]P13631RARG
T82146DI0351Psoriasis[ICD-11: EA90]P13631RARG
T46456DI0225Kaposi sarcoma[ICD-11: 2B57]P48443RXRG
T46456DI0232Light sensitivity impairment[ICD-11: 9D45]P48443RXRG
T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB

Copyright © 2025