Lansiolic acid
PubChem CID: 70697930
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| Compound Synonyms | lansiolic acid, CHEBI:67483, 3-[(1S,2S,6S)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid, 3-((1S,2S,6S)-2-(2-((1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl)-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)propanoic acid, 3-((1S,2S,6S)-2-(2-((1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl)ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid, 3-((1S,2S,6S)-2-(2-((1S,4ar,6S,8as)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoate, 3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid, 3-[(1S,2S,6S)-2-{2-[(1S,4ar,6S,8as)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoate, CHEMBL4214854, Q27135952, 87453-40-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1CCC1CCCCC1 |
| Np Classifier Class | Onocerane triterpenoids |
| Deep Smiles | OC=O)CC[C@]C)[C@@H]CC[C@H]C=C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))C=CC[C@H]6C=C)C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1CCC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1CCC1C=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEQOUQWWEZDGIO-PIGJLUHJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.7666666666666667 |
| Logs | -5.071 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.796 |
| Synonyms | lansiolic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC=C(C)C, CO |
| Compound Name | Lansiolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.7897082000000015 |
| Inchi | InChI=1S/C30H48O3/c1-19(2)22-11-9-20(3)23(29(22,7)18-16-27(32)33)12-13-24-21(4)10-14-25-28(5,6)26(31)15-17-30(24,25)8/h9,22-26,31H,1,4,10-18H2,2-3,5-8H3,(H,32,33)/t22-,23-,24-,25-,26-,29-,30+/m0/s1 |
| Smiles | CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)(C)CCC(=O)O)C(=C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:ISBN:9788172362461