24-Methylenelophenol
PubChem CID: 5283640
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| Compound Synonyms | 24-Methylenelophenol, Gramisterol, Gramisterin, 24-methylidenelophenol, Lophenol, 24-methylene-, 4alpha-Methylepisterol, 24-Methylene lophenol, 24-methylene-Lophenol, 4.alpha-Methylepisterol, 1176-52-9, (3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, CHEBI:29107, 4alpha-methyl,24-methylene-cholest-7-en-3beta-ol, Ergosta-7,24(28)-dien-3-ol, 4-methyl-, (3.beta.,4.alpha.,5.alpha.)-, 4alpha-methyl-5alpha-ergosta-7,24(28)-dien-3beta-ol, 4alpha-Methyl-24-methylene-5alpha-cholest-7-en-3beta-ol, 4alpha.-Methyl-24-methylene-5alpha-cholest-7-en-3beta-ol, 4alpha.-methyl-5alpha-Ergosta-7,24(28)-dien-3beta.-ol, (3beta,4alpha,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol, 5.alpha.-Ergosta-7,24(28)-dien-3.beta.-ol, 4.alpha.-methyl-, Ergosta-7,24(28)-dien-3-ol, 4-methyl-, (3beta,4alpha,5alpha)-, (3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-((2R)-6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, 4alpha-Methyl-24-methylenecholest-7-en-3beta-ol, 4alpha-methyl-5alpha-ergosta-7,24-dien-3beta-ol, 49V26P6XPX, DTXSID701318205, LMST01030100, 4-Methylergosta-7,24(28)-dien-3-ol #, 4-a-Methyl-5-a-ergosta-7,24-dien-3-b-ol, 4-Methyl-5-ergosta-7,24(24')-diene-3-ol, 4-alpha-Methyl-5-alpha-ergosta-7,24-dien-3-beta-ol, Q27104062, 5alpha-Ergosta-7,24(28)-dien-3beta-ol, 4alpha-methyl-, (3beta,4alpha,5alpha)-4-Methyl-ergosta-7,24(28)-dien-3-ol, (3beta,4alpha,5alpha)- 4-methyl-Ergosta-7,24(28)-dien-3-ol, 4.alpha.-Methyl-24-methylene-5.alpha.-cholest-7-en-3.beta.-ol, (3S,4R,5S,9S,10R,13S,14R,17R)-4,10,13-TRIMETHYL-17-((2R)-6-METHYL-5-METHYLIDENE-HEPTAN-2-YL)-2,3,4,5,6,9,11,12,14,15,16,17-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, Stigmastane steroids |
| Deep Smiles | C=CCC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[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 | 688.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | Q15125 |
| Iupac Name | (3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Ergostane steroids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSMKYRDCCSNYFM-AAGDOFLISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8620689655172413 |
| Logs | -6.801 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 6.457 |
| Synonyms | 24-Methylene lophenol, 4-alpha-Methyl-5-alpha-ergosta-7,24-dien-3-beta-ol, 4-a-Methyl-5-a-ergosta-7,24-dien-3-b-ol, 4-Α-methyl-5-α-ergosta-7,24-dien-3-β-ol, (3beta,4alpha,5alpha)- 4-Methyl-ergosta-7,24(28)-dien-3-ol, 24-Methylene-lophenol, 4.alpha-methylepisterol, 4Alpha.-methyl-24-methylene-5alpha-cholest-7-en-3beta-ol, 4Alpha.-methyl-5alpha-ergosta-7,24(28)-dien-3beta.-ol, Gramisterin, Gramisterol, 4-Methyl-5-ergosta-7,24(24')-diene-3-ol, (3beta,4alpha,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol, (3Β,4α,5α)-4-methylergosta-7,24(28)-dien-3-ol, 4alpha-Methyl-24-methylene-5alpha-cholest-7-en-3beta-ol, 4alpha-Methylepisterol, 4Α-methyl-24-methylene-5α-cholest-7-en-3β-ol, 4Α-methylepisterol, 24-Methylenelophenol, 24-methylene lophenol, 24-methylenelophenol, gramisterol, lophenol, 24-methylene |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO |
| Compound Name | 24-Methylenelophenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.6127524000000015 |
| 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/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Ergosterols and derivatives |
| Np Classifier Superclass | Steroids |
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