(4R,4aS,5R,6aS,6aR,6bR,8aS,12aR,14aR,14bS)-5-hydroxy-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione
PubChem CID: 102117204
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCC(C)CC4CCC23)C1 |
| Np Classifier Class | Friedelane triterpenoids |
| Deep Smiles | OC[C@@]CC[C@@][C@@H][C@@]6C)CC[C@@][C@H]%10CCC)C)C=O)C6)))))C)))))C[C@H][C@][C@H]6CCC=O)[C@@H]6C))))))C))O))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCC(O)CC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4R,4aS,5R,6aS,6aR,6bR,8aS,12aR,14aR,14bS)-5-hydroxy-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CCC2C4CCC(=O)CC4CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYEKPJNJCNGCKS-QQDLNCHVSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.336 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.453 |
| Synonyms | kokzeylanonol |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | (4R,4aS,5R,6aS,6aR,6bR,8aS,12aR,14aR,14bS)-5-hydroxy-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.9808020000000015 |
| Inchi | InChI=1S/C30H48O4/c1-18-19(32)8-9-20-27(5)11-13-30(17-31)22-15-25(2,3)24(34)16-26(22,4)10-12-28(30,6)21(27)14-23(33)29(18,20)7/h18,20-23,31,33H,8-17H2,1-7H3/t18-,20-,21-,22+,23+,26-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C)C)CO)C)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Kokoona Zeylanica (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Litsea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sageretia Thea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all