Chebulic acid
PubChem CID: 71308174
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| Compound Synonyms | Chebulic acid, 23725-05-5, (2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid, (2S)-2-[(3S)-3,4-Dihydro-3alpha-carboxy-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4beta-yl]butanedioic acid, (S)-2-((3S,4S)-3-Carboxy-5,6,7-trihydroxy-1-oxoisochroman-4-yl)succinic acid, Chebulate, (2S)-2-((3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl)butanedioic acid, CHEMBL4129076, HY-N4170, AKOS040760120, (2S)-[(3S,4S)-3-CARBOXY-3,4-DIHYDRO-5,6,7-TRIHYDROXY-1-OXO-1H-2-BENZOPYRAN-4-YL]BUTANEDIOIC ACID, DA-51825, MS-25570, CS-0032300, Q5089008, 4-ISOCHROMANSUCCINIC ACID, 3-CARBOXY-5,6,7-TRIHYDROXY-1-OXO-, (2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-isochroman-4-yl]butanedioic acid, BUTANEDIOIC ACID, ((3S,4S)-3-CARBOXY-3,4-DIHYDRO-5,6,7-TRIHYDROXY-1-OXO-1H-2-BENZOPYRAN-4-YL)-, (2S)-, BUTANEDIOIC ACID, (3-CARBOXY-3,4-DIHYDRO-5,6,7-TRIHYDROXY-1-OXO-1H-2-BENZOPYRAN-4-YL)-, (3S-(3.ALPHA.,4.BETA.(R*)))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Deep Smiles | OC=O)C[C@@H][C@@H][C@H]OC=O)cc6cO)ccc6)O))O)))))))C=O)O))))C=O)O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O11 |
| Scaffold Graph Node Bond Level | O=C1OCCc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COZMWVAACFYLBI-XJEVXTIOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.185 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.175 |
| Synonyms | chebulic acid, chebulic-acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, cC(=O)OC, cO |
| Compound Name | Chebulic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.038 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 356.24 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.3859818000000002 |
| Inchi | InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8-,11-/m0/s1 |
| Smiles | C1=C2C(=C(C(=C1O)O)O)[C@@H]([C@H](OC2=O)C(=O)O)[C@H](CC(=O)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Anogeissus Latifolia (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Coriaria (Plant) Rel Props:Reference:ISBN:9788172363178 - 3. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Terminalia Bellirica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all