(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione
PubChem CID: 14632968
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CC(C)C2C4CCCCC4CCC32)C1 |
| Np Classifier Class | Friedelane triterpenoids |
| Deep Smiles | OC[C@@]C=O)C[C@@][C@@H][C@@]6C)CC[C@@][C@H]%10CCC)C)CC6)))))C)))))CC[C@][C@H]6CCC=O)[C@@H]6C))))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CC(O)C2C4CCCCC4CCC32)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CC(=O)C2C4CCCCC4CCC32)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDNIUMXDORXCSF-FZBZDSEXSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.861 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.569 |
| Synonyms | pristimeronol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione |
| 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 | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.311708200000003 |
| Inchi | InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)17-24(33)30(18-31)23-16-25(2,3)12-13-26(23,4)14-15-29(22,30)7/h19,21-23,31H,8-18H2,1-7H3/t19-,21+,22-,23+,26+,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC(=O)[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)CO)C)C |
| 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 Goniothalamus Cheliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pristimera Grahamii (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Reissantia Grahamii (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients