beta-Simiarenol
PubChem CID: 623604
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| Compound Synonyms | .beta.-Simiarenol, D:B-Friedo-B':A'-neogammacer-5-en-3.beta.-ol, D:B-Friedo-B':A'-neogammacer-5-en-3-ol, (3.beta.)-, 1H-Cyclopenta[a]chrysene, D:B-friedo-B':A'-neogammacer-5-en-3-ol deriv., BAA61594, 3-Isopropyl-3a,5a,8,8,11b,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol # |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Description | Simiarenol belongs to steroids and steroid derivatives class of compounds. Those are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated, there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Simiarenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Simiarenol can be found in soy bean, which makes simiarenol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 9.0 |
| Superclass | Lipids and lipid-like molecules |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVXPXUMUGATHPD-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 1.0 |
| Synonyms | D:B-Friedo-B':A'-neogammacer-5-en-3-ol, (3beta)- |
| Compound Name | beta-Simiarenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -8.0960198 |
| Inchi | InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3 |
| Smiles | CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroids and steroid derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Emilia Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients