4alpha-Methylfecosterol
PubChem CID: 193524
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| Compound Synonyms | 4alpha-Methylfecosterol, 17757-07-2, PKH3GWV3BE, 4alpha-Methyl-5alpha-ergosta-8,24(28)-dien-3beta-ol, (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, 4alpha-methyl-24-methylene-5a-cholest-8-en-3beta-ol, 4 alpha-methyl-5 alpha-ergosta-8,24(28)-dien-3 beta-ol, UNII-PKH3GWV3BE, 4I+/-lpha-Methylfecosterol, SCHEMBL8431900, CHEBI:80094, DTXSID10938961, LMST01031019, 4alpha-methyl-5alpha-ergosta-8,24-dien-3beta-ol, 24,25-Dihydro-4alpha-methyl-24-methylenezymosterol, Q27149244, 4alpha-methyl-5alpha-ergosta-8,14,24(28)-dien-3beta-ol, 4alpha-methyl-5alpha-ergosta-8[9],24[28]-dien-3beta-ol, 5alpha-Ergosta-8,24(28)-dien-3beta-ol, 4alpha-methyl-, (3beta,4alpha,5alpha)-4-Methylergosta-8,24(28)-dien-3-ol, Ergosta-8,24(28)-dien-3-ol, 4-methyl-, (3beta,4alpha,5alpha)-, (3R,4S,5S,10R,13S,14R,17R)-4,10,13-TRIMETHYL-17-((2R)-6-METHYL-5-METHYLIDENE-HEPTAN-2-YL)-2,3,4,5,6,7,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-3-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 | Ergostane steroids |
| Deep Smiles | C=CCC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | O76062, Q15125 |
| Iupac Name | (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Ergostane steroids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O |
| Scaffold Graph Node Bond Level | C1CCC2C3=C(CCC2C1)C1CCCC1CC3 |
| Inchi Key | QLDNWJOJCDIMKK-XLFBYWHPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 4alpha-Methylfecosterol, 4 alpha-Methyl-5 alpha-ergosta-8,24(28)-dien-3 beta-ol, 4a-Methylfecosterol, 4Α-methylfecosterol, (3beta,4alpha,5alpha)-4-Methylergosta-8,24(28)-dien-3-ol, (3β,4α,5α)-4-Methylergosta-8,24(28)-dien-3-ol, 24,25-Dihydro-4alpha-methyl-24-methylenezymosterol, 24,25-Dihydro-4α-methyl-24-methylenezymosterol, 4α-Methylfecosterol, 4α-methyl-5α-ergosta- 8,24(28)-dien-3β-ol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(C)=C(C)C, CO |
| Compound Name | 4alpha-Methylfecosterol |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,27+,28-,29+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Ergosterols and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788172360818