(3S,10R,13R,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 160083086
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| Compound Synonyms | SCHEMBL23915918 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Description | Present in oats (Avena sativa). Isofucosterol is found in many foods, some of which are elderberry, nuts, chickpea, and cumin. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Enzyme Uniprot Id | Q9UBM7 |
| Iupac Name | (3S,10R,13R,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Stigmastanes and derivatives |
| Molecular Formula | C29H48O |
| Inchi Key | OSELKOCHBMDKEJ-OEDNIQHTSA-N |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | (24Z)-Ethylidenecholesterol, (24Z)-Stigmasta-5,24(28)-dien-3-ol, (3.beta.,24Z)-stigmasta-5,24(28)-dien-3-ol, (3b,24Z)-Stigmasta-5,24(28)-dien-3-ol, (Z)-24-Ethylidenecholesterol, (Z)-Stigmasta-5,24(28)-dien-3&beta, -ol, (Z)-Stigmasta-5,24(28)-dien-3b-ol, 29-Isofucosterol, 29-Isofucosterol (7CI), cis-24-Ethylidenecholesterol, cis-D5-Avenosterol, Isofucosterol, Stigmasta-5,24(28)-dien-3&beta, -ol, (Z)-, δ5-avenasterol |
| Substituent Name | Polycyclic triterpenoid, Triterpenoid, Stigmastane-skeleton, C24-propyl-sterol-skeleton, 3-beta-hydroxysteroid, 3-beta-hydroxy-delta-5-steroid, Hydroxysteroid, 3-hydroxysteroid, 3-hydroxy-delta-5-steroid, Delta-5-steroid, Cyclic alcohol, Secondary alcohol, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aliphatic homopolycyclic compound |
| Compound Name | (3S,10R,13R,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Kingdom | Organic compounds |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| 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/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24?,25-,26?,27?,28+,29-/m1/s1 |
| Smiles | C/C=C(/CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:fooddb_chem_all