Kaneric acid
PubChem CID: 183863
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| Compound Synonyms | Kaneric acid, 107693-87-8, (+)-Kaneric acid, 1beta,3beta-Dihydroxyurs-12-en-28-oic acid, DTXSID00910493, Urs-12-en-28-oic acid, 1,3-dihydroxy-, (1beta,3beta)-, 1,3-Dihydroxyurs-12-en-28-oic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | C[C@@H]CC[C@][C@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CCC[C@]6C)[C@H]O)C[C@@H]C6C)C))O))))))))))))))C=O)O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4aS,6aS,6aS,6bR,10S,12R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O4 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IONFWKSMWBHQIK-IIJUFBHKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9 |
| Logs | -4.361 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.523 |
| Synonyms | kaneric acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | Kaneric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.717902000000001 |
| Inchi | InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-27(5)19(24(30)18(17)2)8-9-21-28(27,6)12-11-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21+,22+,23-,24-,27-,28-,29+,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)[C@H]2[C@H]1C)C)C(=O)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 Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all