5-Dehydroavenasterol
PubChem CID: 44263331
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| Compound Synonyms | 5-Dehydroavenasterol, 5-Dehydro-avenasterol, 24Z-ethylidene-cholesta-5,7-dien-3beta-ol, SCHEMBL4625891, DTXSID201344013, LMST01040155, (24z)-stigmasta-5,7,24(28)-tri-en-3b-ol |
|---|---|
| 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 | C/C=CCC)C))/CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC=C[C@]6C)CC[C@@H]C6)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 | 739.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | O75845, Q9UBM7 |
| Iupac Name | (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Stigmastanes and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2=C1 |
| Inchi Key | XPRWWANUPMYKMF-HVEGQNEHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | (24Z)-24-Ethylcholesta-5,7,24(28)-trien-3beta-ol, (24Z)-24-Ethylcholesta-5,7,24(28)-trien-3β-ol, (24Z)-Stigmasta-5,7,24(28)-trien-3beta-ol, (24Z)-Stigmasta-5,7,24(28)-trien-3β-ol, (3beta,24Z)-Stigmasta-5,7,24(28)-trien-3-ol, (3Β,24Z)-stigmasta-5,7,24(28)-trien-3-ol, 24Z-Ethylidenecholesta-5,7-dien-3beta-ol, 24Z-Ethylidenecholesta-5,7-dien-3β-ol, 7-Dehydroisofucosterol, Stigmasta-5,7-cis-24(28)-trien-3beta-ol, Stigmasta-5,7-cis-24(28)-trien-3β-ol, 5-Dehydroavenasterol, 5-dehydro-avenasterol, 5-dehydroavenasterol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC1=CC=C(C)CC1, CO |
| Compound Name | 5-Dehydroavenasterol |
| Kingdom | Organic compounds |
| Exact Mass | 410.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 410.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H46O/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/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
| Np Classifier Superclass | Steroids |
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