(1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID: 5316315
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| Compound Synonyms | Daturilinol, CHEBI:229093, (1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC(C3CCC4C3CCC3C4CCC4CCCC(C)C43)C(C1)C2 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OCCC=O)O[C@H]C[C@]6C)OCC6CCCC[C@]5C)CCCC6CC=C[C@]6C)C=O)C=CC6 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2CC(O1)C(C1CCC3C1CCC1C3CCC3CCCC(O)C31)CO2 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(O1)C(C1CCC3C4CC=C5CC=CC(=O)C5C4CCC13)CO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSAQSLOWFUCUJI-PCFFNNTQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.313 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.641 |
| Synonyms | daturilinol |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CC=CC(C)=O, CO, COC |
| Compound Name | (1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.6 |
| 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 | -5.525363400000002 |
| Inchi | InChI=1S/C28H38O5/c1-26-12-11-21-17(8-7-16-5-4-6-24(30)28(16,21)3)19(26)9-10-20(26)18-15-32-27(2)13-23(18)33-25(31)22(27)14-29/h4,6-7,17-23,29H,5,8-15H2,1-3H3/t17?,18?,19?,20?,21?,22?,23-,26-,27-,28-/m0/s1 |
| Smiles | C[C@]12CCC3C(C1CCC2C4CO[C@]5(C[C@@H]4OC(=O)C5CO)C)CC=C6[C@@]3(C(=O)C=CC6)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients