4alpha-Methylzymosterol
PubChem CID: 22212495
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| Compound Synonyms | 4alpha-Methylzymosterol, 4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol, 7448-03-5, 4a-Methylzymosterol, (3beta,4alpha,5alpha)-4-methylcholesta-8,24-dien-3-ol, 4-methyl-8,24-cholestadienol, CHEBI:1949, (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, (4S,5S)-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14, 15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, 4a-methyl-5a-cholesta-8,24-dien-3b-ol, (3b,4a,5a)-4-methylcholesta-8,24-dien-3-ol, 4-alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol, (4S,5S)-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, 4alpha-methyl-zymosterol, 4-Methylcholesta-8,24-dien-3-ol, (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-((2R)-6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, (4S,5S)-4,10,13-Trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14, 15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, 4I+--Methylzymosterol, SCHEMBL2510078, 4alpha-Methyl-delta8,24-cholestenol, LMST01010202, 4I+--Methyl-5I+--cholesta-8,24-dien-3I2-ol, 4I+--Methyl-5I+--cholesta-8(9),24-dien-3I2-ol, Q27105533, (3I2,4I+-,5I+-)-4-Methylcholesta-8,24-dien-3-ol, 4alpha-Methyl-5alpha-cholesta-8(9),24-dien-3beta-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 | Cholestane steroids |
| Deep Smiles | CC=CCC[C@H][C@H]CC[C@@H][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C)))))C |
| Heavy Atom Count | 29.0 |
| Pathway Kegg Map Id | map00100 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | 4a-Methylzymosterol is an intermediate in the biosynthesis of steroids (KEGG ID C05103). It is the 7th to last step in the synthesis of vitamin D2 and is converted from 3-keto-4-methtylzymosterol via the enzyme 3-keto steroid reductase [EC:1.1.1.270]. It is then converted to zymosterol. (KEGG) [HMDB] |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Cholestane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H46O |
| Scaffold Graph Node Bond Level | C1CCC2C3=C(CCC2C1)C1CCCC1CC3 |
| Inchi Key | FOUJWBXBKVVHCJ-YIJYGBTNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | (3b,4a,5a)-4-methylcholesta-8,24-dien-3-ol, (3beta,4alpha,5alpha)-4-methylcholesta-8,24-dien-3-ol, (3β,4α,5α)-4-methylcholesta-8,24-dien-3-ol, (4S,5S)-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14, 15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, 4a-methyl-5a-cholesta-8,24-dien-3b-ol, 4a-Methylzymosterol, 4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol, 4alpha-Methylzymosterol, 4α-methylzymosterol, (3beta,4alpha,5alpha)-4-methylcholesta-8,24-dien-3-ol, 4alpha-methyl-zymosterol, 4α-methyl-zymosterol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C, CO |
| Compound Name | 4alpha-Methylzymosterol |
| Exact Mass | 398.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 398.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/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 |
| 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 Digitalis Purpurea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Reference:ISBN:9788172361792