delta(7)-Stigmastenone-3
PubChem CID: 5748344
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| Compound Synonyms | Stigmast-7-en-3-one, delta(7)-Stigmastenone-3, 18069-96-0, (9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, DTXSID90929832, (9R,10S,13R,14R,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one, DTXCID201358573 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Ergostane steroids, Stigmastane steroids |
| Deep Smiles | CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCC=O)C6)))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWANJDUXWSJWER-XOLJFFFDSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.896551724137931 |
| Logs | -6.797 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.99 |
| Synonyms | stigmast-7-en-3-one |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | delta(7)-Stigmastenone-3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.458552400000001 |
| Inchi | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-22,25-27H,7-10,12-18H2,1-6H3/t20-,21-,22?,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4)C)C)C(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Coccinia Grandis (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172361792; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all