(3S,4S,4Ar,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
PubChem CID: 12302285
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 14511-74-1, (3S,4S,4Ar,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde, 3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde, Camelliasapogenol II, 3b,16a,22a,28-Tetrahydroxy-12-oleanen-23-al |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=CCC)CO)CCCC6CCCC6CC=CC6C)CCO)CC6CCCC6O)))C)C))))CO))))))))))C)))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Description | Sapogenin from seeds of Camellia japonica and from Camellia sasanqua. Camelliagenin B is found in tea and fats and oils. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O5 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | RJEBVLDZINEMCO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 3b,16a,22a,28-Tetrahydroxy-12-oleanen-23-al, Camelliagenin B, Camelliasapogenol II, camelliagenin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CC=O, CO |
| Compound Name | (3S,4S,4Ar,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde |
| Kingdom | Organic compounds |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,16,19-24,32-35H,8-15,17H2,1-6H3 |
| Smiles | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)CO)O)C)C)(C)C=O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Reference:ISBN:9788172360481