(1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
PubChem CID: 21672218
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)CC2CC12 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | C[C@@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))[C@@H]OC=O)[C@@][C@@]C6)C)O3))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC2C3OC3C3C4CCC(CC5CC6OC6C(O)O5)C4CCC3C12 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O6 |
| Scaffold Graph Node Bond Level | O=C1OC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)CC2OC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HMAKYIOVUKVWAW-KIEDGMJVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.794 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.363 |
| Synonyms | daturalactone-4 |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC(C)=O, CO, C[C@@H]1O[C@@H]1C, C[C@]12CCOC(=O)[C@@]1(C)O2 |
| Compound Name | (1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.189857200000002 |
| Inchi | InChI=1S/C28H38O6/c1-14(18-13-25(3)27(5,34-25)23(30)32-18)15-8-9-16-20-17(10-12-24(15,16)2)26(4)19(29)7-6-11-28(26,31)22-21(20)33-22/h6-7,14-18,20-22,31H,8-13H2,1-5H3/t14-,15+,16-,17-,18+,20-,21-,22-,24+,25-,26-,27+,28-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]4[C@H](O4)[C@@]5([C@@]3(C(=O)C=CC5)C)O)C)[C@H]6C[C@]7([C@](O7)(C(=O)O6)C)C |
| Nring | 7.0 |
| 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 Quercifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Hyoscyamus Albus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Hyoscyamus Muticus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hyoscyamus Perforatum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Hyoscyamus Pusillus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Hyoscyamus Reticulatus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Lablab Niger (Plant) Rel Props:Reference: