(+)-Cucurbic acid
PubChem CID: 5281159
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| Compound Synonyms | (+)-cucurbic acid, 58240-50-9, (3R,6S,7S)-cucurbic acid, CHEBI:18446, 2-[(1R,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid, {(1R,2S,3S)-3-hydroxy-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid, 131488-83-0, (+/-)-Cucurbic Acid, ((1R,2S,3S)-3-hydroxy-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetic acid, 2-((1R,2S,3S)-3-hydroxy-2-((Z)-pent-2-enyl)cyclopentyl)acetic acid, 3alpha-HYDROXY-2beta-(2Z-PENTENYL)-CYCLOPENTANE-1beta-ACETIC ACID, (+/-)-Cucurbic acid (5mg/ml in Acetonitrile), CHEMBL2272539, DTXSID401316529, LMFA02020013, CS-0444515, C08482, T70206, Q1143102, (+/-)-Cucurbic acid, Cyclopentaneacetic acid, 3-hydroxy-2-(2-pentenyl)-,, 2-((1R,2S,3S)-3-Hydroxy-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Jasmonic acids |
| Deep Smiles | CC/C=CC[C@@H][C@@H]O)CC[C@@H]5CC=O)O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(1R,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O3 |
| Scaffold Graph Node Bond Level | C1CCCC1 |
| Inchi Key | LYSGIJUGUGJIPS-UOMVISFLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cucurbic acid |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, CC(=O)O, CO |
| Compound Name | (+)-Cucurbic acid |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1 |
| Smiles | CC/C=C\C[C@H]1[C@H](CC[C@@H]1O)CC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16180811