(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid
PubChem CID: 11409156
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC=O)[C@@]CC[C@@][C@H]C6=CC[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))CCCC6))C)C))))C=O)O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O5 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGAUATZUWHZXEK-NLCQKWKWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.697 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.59 |
| Synonyms | cincholic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.256997400000003 |
| Inchi | InChI=1S/C30H46O5/c1-25(2)13-14-29(23(32)33)15-16-30(24(34)35)18(19(29)17-25)7-8-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,30)6/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21+,22-,27-,28+,29-,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C(=O)O)C)(C)C)O |
| Nring | 5.0 |
| 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 Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinchona Cuprea (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cinchona Excelsa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cinchona Hybrida (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cinchona Ledgeriana (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cinchona Officinalis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cinchona Pubescens (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cinchona Robusta (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Cinchona Succirubra (Plant) Rel Props:Reference: