delta(7)-Stigmastenol
PubChem CID: 12315376
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | delta(7)-Stigmastenol, Stigmast-7-en-3-ol, (9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, 22,23-Dihydrospinasterol, SCHEMBL1446268 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | 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)CCCC6)O)))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | imppat_phytochem;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-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H50O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Inchi Key | YSKVBPGQYRAUQO-MNMXQYNKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 5-alpha-stigmasta-7-enol, stigmast-7-en-3-ol, stigmast-7-enol, stigmasta-7-en-3-ol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | delta(7)-Stigmastenol |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H50O/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/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22?,23?,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(C4)O)C)C)C(C)C |
| 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 Ageratum Conyzoides (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788172361792; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Alternanthera Sessilis (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Launaea Procumbens (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Reference:ISBN:9788172361150 - 6. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Reference:ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Saussurea Gossypiphora (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042145 - 9. Outgoing r'ship
FOUND_INto/from Sida Acuta (Plant) Rel Props:Reference:ISBN:9788185042138 - 10. Outgoing r'ship
FOUND_INto/from Tricholepis Glaberrima (Plant) Rel Props:Reference:ISBN:9788185042084 - 11. Outgoing r'ship
FOUND_INto/from Vittadinia Australis (Plant) Rel Props:Reference:ISBN:9788185042084