methyl (1S,4aS,6aR,6bR,9R,10R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 5319746
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | COC=O)[C@]CCC[C@@H][C@H]6C=CC=O)C[C@@][C@]6CC%14))C))C)CCC[C@]6C)CC[C@@H][C@@]6C)CO)))O))O)))))))))))))C))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,4aS,6aR,6bR,9R,10R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H48O6 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHXPEHGCODITSU-ZRSNAMJCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.407 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.666 |
| Synonyms | methyl 11-oxoasiatate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=C(C)C, CO, COC(C)=O |
| Compound Name | methyl (1S,4aS,6aR,6bR,9R,10R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 516.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.970457800000001 |
| Inchi | InChI=1S/C31H48O6/c1-17-8-11-31(26(36)37-7)13-12-29(5)19(23(31)18(17)2)14-20(33)24-27(3)15-21(34)25(35)28(4,16-32)22(27)9-10-30(24,29)6/h14,17-18,21-25,32,34-35H,8-13,15-16H2,1-7H3/t17?,18-,21?,22?,23-,24?,25-,27-,28-,29-,30+,31-/m0/s1 |
| Smiles | C[C@@H]1[C@H]2C3=CC(=O)C4[C@]([C@]3(CC[C@]2(CCC1C)C(=O)OC)C)(CCC5[C@@]4(CC([C@@H]([C@@]5(C)CO)O)O)C)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 Dryobalanops Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dryobalanops Sumatrensis (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Lindera Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients