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Abscisic acid
- Family: Plantae - Arecaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | OC(=O)/C=C(\C=C\C1(O)C(=CC(=O)CC1(C)C)C)/C |
|---|---|
| InChI | InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- |
| InChIKey | JLIDBLDQVAYHNE-LXGGSRJLSA-N |
| Formula | C15H20O4 |
| HBA | 3 |
| HBD | 2 |
| MW | 264.32 |
| Rotatable Bonds | 3 |
| TPSA | 74.6 |
| LogP | 2.25 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.47 |
| Exact Mass | 264.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sabal palmetto | Arecaceae | Plantae | — |
Showing of synonyms
Abscisic acid
14375-45-2
PBI-57
3B18Y5RNGK
2,4-pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (2Z,4E)-
Abscisic acid, (+-)-(2Z,4E)-
(+-)-(CIS,TRANS)-ABSCISIC ACID
ABSCISIC ACID (+-)-CIS,TRANS-FORM
ABSCISIC ACID (+-)-CIS,TRANS-FORM [MI]
(+/-)-Abscisic acid
(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
Dormin
(RS)-Abscisic acid
Abscisinsaeure
Abszisinsaeure
Acido abscisico
Acide abscissique
( inverted exclamation markA)-Abscisic acid
(+/-)-(cis,Trans)-abscisic acid
2-cis-abscisic acid
(+/-)-Aba
(+)-Abscisic acid
ABSCISIC ACID (cis,trans
+/-)
Abscisic acid, (+/-)-(2Z,4E)-
Abscisic acid (+/-)-cis,trans-form [MI]
DTXSID1030604
CHEBI:22152
21293-29-8
2-cis,4-trans-Abscisic acid
ABA
UNII-3B18Y5RNGK
MFCD00066545
2,4-Pentadienoic acid,5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-,(2Z,4E)-
MFCD00075619
Spectrum5_000342
BSPBio_002916
SPECTRUM1502234
CHEMBL379808
DTXCID9010604
CHEBI:62431
GTPL10362
HMS1921N10
Pharmakon1600-01502234
(+/-)-(2Z,4E)-abscisic acid
(2Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
2-(cis),4-(trans)-Abscisic acid
HY-N2549
MSK24054
Tox21_201137
CCG-38879
NSC759648
AKOS015903032
AKOS037647713
(+/-)-2-cis-4-trans-Abscisic acid
FA45959
NSC-759648
SDCCGMLS-0066860.P001
(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-d ienoic acid
5-[1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-[2Z,4e]-pentadienoic acid
NCGC00017240-02
NCGC00017240-03
NCGC00017240-04
NCGC00017240-05
NCGC00017240-06
NCGC00017240-07
NCGC00091094-01
NCGC00091094-02
NCGC00091094-03
NCGC00091094-04
NCGC00258689-01
AC-34824
AS-74552
CAS-14375-45-2
A0792
CS-0022821
2-cis,4-trans-Abscisic acid, synthetic, 98%
Q27109429
13F617B4-6D52-4DAF-ADA1-A7FE2B84E828
(+/-)-Abscisic acid, BioReagent, plant cell culture tested, >=98.5% (HPLC)
(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid
(4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
(S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid
5-[(1S)-1-HYDROXY-2,6,6-TRIMETHYL-4-OXO-2-CYCLOHEXEN-1-YL]-3-METHYL-2Z,4E-PENTADIENOIC ACID
Pubchem:
5375199
Cas:
14375-45-2
Gnps:
CCMSLIB00010012160
Chebi:
22152
Nmrshiftdb2:
2477
Chembl:
CHEMBL379808
Comptox:
DTXSID1030604
CPRiL:
1716
SMILES: O=C1C=CCCC1
Level: 0
Mol. Weight: 264.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.88
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.88
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.41
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.37
- Plasma Protein Binding
- 30.15
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.5
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.39
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.45
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.21
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- 3.34
- Rat (Acute)
- 1.97
- Rat (Chronic Oral)
- 1.84
- Fathead Minnow
- 4.04
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 365.55
- Hydration Free Energy
- -10.7
- Log(D) at pH=7.4
- -0.98
- Log(P)
- 1.49
- Log S
- -2.02
- Log(Vapor Pressure)
- -6.68
- Melting Point
- 171.04
- pKa Acid
- 5.32
- pKa Basic
- 5.78
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.8511 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 3 | 0.8329 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 4 | 0.7844 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 4 | 0.7677 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7656 |
| Abscisic acid receptor PYL1 | Q8VZS8 | PYL1_ARATH | Arabidopsis thaliana | 4 | 0.7526 |
| FKBP-type peptidyl-prolyl cis-trans isomerase FkpA | P45523 | FKBA_ECOLI | Escherichia coli | 4 | 0.7338 |
| Abscisic acid receptor PYL9 | Q5Z8S0 | PYL9_ORYSJ | Oryza sativa subsp. japonica | 4 | 0.7324 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7209 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 3 | 0.7193 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7178 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 3 | 0.7119 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7054 |