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(+)-abscisic acid
- Family: Fungi - Uberculariaceae
- Kingdom: Fungi
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | OC(=O)/C=C(\C=C\[C@@]1(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-/t15-/m1/s1 |
| InChIKey | JLIDBLDQVAYHNE-YKALOCIXSA-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 | Fusarium verticillioides | Uberculariaceae | Fungi | 117187 |
Showing of synonyms
(+)-abscisic acid
ABSCISIC ACID
21293-29-8
(+)-cis,trans-Abscisic Acid
(S)-(+)-Abscisic acid
Abscisin II
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Dormin
ABA
2-cis,4-trans-Abscisic acid
72S9A8J5GW
CHEBI:2365
(+)-(S)-ABA
Dormin (VAN)
(+)-S-ABA
Dormin (abscission factor)
Cis-trans-(+)-Abscissic acid
(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
MFCD00066545
Abscisate
NSC 146877
NSC 148832
(+)-(S)-Abscisic Acid
Abscisic Acid (Dormin)
2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (S-(Z,E))-
Acide abscisique [French]
Absicic Acid
Acide abscisique
NSC-146877
NSC-148832
A8S
EINECS 244-319-5
(+)-cis,trans-Abscisic Acid, 98%
BRN 2698956
(+)-cis,trans ABA
3w9r
Abscisic acid (Standard)
ABSCISIC ACID [MI]
UNII-72S9A8J5GW
SCHEMBL33612
CHEMBL288040
DTXSID0036766
BDBM85037
HB4674
NSC790860
S7594
AKOS016010487
CCG-267087
CCG-267088
FA16900
HY-100560R
NSC-790860
SMP2_000105
(+)-Abscisic acid, >=98% (HPLC)
(.+/-.)-2-cis-4-trans-Abscisic acid
(S-(Z,E))-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
2,4-Pentadienoic acid, 5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-, (2Z,4E)-
AS-10063
CAS_14375-45-2
HY-100560
A1698
CS-0019706
C06082
C74025
M01286
(+)-Abscisic acid, analytical reference material
EN300-7421332
Q332211
BRD-K80342836-001-01-2
660B2F57-E391-4B41-B607-EDDC95482FD0
(2Z,4E)-5-((1S)-1-HYDROXY-2,6,6-TRIMETHYL-4-OXO-2-CYCLOHEXEN-1-YL)-3-METHYL-2,4-PENTADIENOIC ACID
(2Z,4E)-5-((S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid
(S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-[2Z,4E]-pentadienoic acid
(S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid
- Ebrahim W, Özkaya F, et al. (2020). Antifungal metabolites from endophytic fungus Fusarium verticillioides strain WF18. South African Journal of Botany, 2020,133,40–44. [View]
Pubchem:
5280896
Cas:
21293-29-8
Gnps:
CCMSLIB00006673806
Zinc:
ZINC000004492870
Kegg Ligand:
C06082
Chebi:
2365
Nmrshiftdb2:
60026285
Metabolights:
MTBLC2365
Chembl:
CHEMBL288040
Comptox:
DTXSID0036766
Drugbank:
DB16829
Pdb Ligand:
A8S
CPRiL:
1716
SMILES: O=C1C=CCCC1
Level: 0
Mol. Weight: 264.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.9
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.88
- Human Oral Bioavailability 50%
- Non-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
- 48.17
- 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
- 4.46
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.45
- 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
- 1.05
- Rat (Acute)
- 1.97
- Rat (Chronic Oral)
- 1.83
- Fathead Minnow
- 4.02
- 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
- 367.34
- Hydration Free Energy
- -10.72
- Log(D) at pH=7.4
- -1.0
- Log(P)
- 1.56
- Log S
- -2.05
- Log(Vapor Pressure)
- -6.77
- Melting Point
- 171.0
- pKa Acid
- 5.28
- pKa Basic
- 5.77
| 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 |