(4R,4aS,4bS,5R,7R,10aS)-1,1,4a,7-tetramethyl-7-[(2R)-oxiran-2-yl]-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,5-diol
PubChem CID: 102239745
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CC(C3CC3)CCC12 |
| Np Classifier Class | Cleistanthane diterpenoids |
| Deep Smiles | O[C@@H]C[C@]C)C=C[C@H]6[C@@]C)[C@H]O)CCC[C@@H]6CC%10)))C)C)))))))))[C@@H]CO3 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CC(C3CO3)CCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4R,4aS,4bS,5R,7R,10aS)-1,1,4a,7-tetramethyl-7-[(2R)-oxiran-2-yl]-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,5-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O3 |
| Scaffold Graph Node Bond Level | C1=C2CCC3CCCCC3C2CCC1C1CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PIJPBDSFAHXVGP-NGMKBNETSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -4.506 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.074 |
| Synonyms | leucophleoxol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO, C[C@@H]1CO1 |
| Compound Name | (4R,4aS,4bS,5R,7R,10aS)-1,1,4a,7-tetramethyl-7-[(2R)-oxiran-2-yl]-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,5-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6761326000000003 |
| Inchi | InChI=1S/C20H32O3/c1-18(2)8-7-15(22)20(4)14(18)6-5-12-9-19(3,16-11-23-16)10-13(21)17(12)20/h9,13-17,21-22H,5-8,10-11H2,1-4H3/t13-,14+,15-,16+,17-,19+,20-/m1/s1 |
| Smiles | C[C@]1(C[C@H]([C@H]2C(=C1)CC[C@@H]3[C@@]2([C@@H](CCC3(C)C)O)C)O)[C@@H]4CO4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Leucophloea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Cinchona Pubescens (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Symplocos Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all