Brassicasterol
PubChem CID: 5281327
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| Compound Synonyms | BRASSICASTEROL, 474-67-9, Brassicasterin, Ergosta-5,22-dien-3-ol, (3b,22E)-, Ergosta-5,22(E)-dien-3beta-ol, Ergosta-5,22E-dien-3beta-ol, UNII-2B0KG2XFOF, 2B0KG2XFOF, (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, (3beta,22E)-ergosta-5,22-dien-3-ol, EINECS 207-486-5, 5,22-Cholestadien-24beta-methyl-3beta-ol, CHEBI:3168, BRASSICASTEROL [WHO-DD], 24(R)-Methylcholesta-5,22E-dien-3beta-ol, DTXSID80197124, (22E)-ergosta-5,22-dien-3beta-ol, 24-methyl cholest-5,22-dien-3beta-ol, Ergosta-5,22-dien-3-ol, (3beta,22E)-, 24-METHYL CHOLEST-5,22-DIEN-3.BETA.-OL, (22E,24R)-24-methylcholesta-5,22-dien-3beta-ol, (3.BETA.,22E)-ERGOSTA-5,22-DIEN-3-OL, .DELTA.5,22-Ergostadienol, .DELTA.5,22-Ergostadien-3.beta.-ol, 24-Methylcholesta-5,22-dien-3beta-ol, (3S,8S,9S,10R,13R,14S,17R)-17-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, 5,22-Ergostadienol, Delta5,22-Ergostadienol, trans-22-dehydrocampestrol, 5,22-Ergostadien-3beta-ol, SCHEMBL165980, ergosta-5,22-dien-3 beta-ol, Delta5,22-Ergostadien-3beta-ol, DTXCID90119615, Brassicasterol, from semisynthetic, LMST01030098, MFCD00201659, AKOS040760305, FB19005, AS-78829, HY-113289, CS-0059521, NS00031693, 24 beta-methylcholesta-5,22-dien-3 beta-ol, C08813, E80559, Q2700587, (3b,22E)-Ergosta-5,22-dien-3-ol, Ergosta-5,22-dien-3b-ol, 24(R)-Methylcholesta-5,22E-dien-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 | Cholestane steroids, Ergostane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C))))))))C6))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-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 | 8.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Ergostane steroids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H46O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OILXMJHPFNGGTO-ZAUYPBDWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -6.696 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 6.075 |
| Synonyms | (22E,24R)-24-Methylcholesta-5,22-dien-3beta-ol, (3beta,22E)-Ergosta-5,22-dien-3-ol, 24(R)-Methylcholesta-5,22E-dien-3beta-ol, 24-Methyl cholest-5,22-dien-3beta-ol, Brassicasterin, Ergosta-5,22(e)-dien-3beta-ol, Ergosta-5,22E-dien-3beta-ol, (22E,24R)-24-Methylcholesta-5,22-dien-3b-ol, (22E,24R)-24-Methylcholesta-5,22-dien-3β-ol, (3b,22E)-Ergosta-5,22-dien-3-ol, (3Β,22E)-ergosta-5,22-dien-3-ol, 24(R)-Methylcholesta-5,22E-dien-3b-ol, 24(R)-Methylcholesta-5,22E-dien-3β-ol, 24-Methyl cholest-5,22-dien-3b-ol, 24-Methyl cholest-5,22-dien-3β-ol, Ergosta-5,22(e)-dien-3b-ol, Ergosta-5,22(e)-dien-3β-ol, Ergosta-5,22E-dien-3b-ol, Ergosta-5,22E-dien-3β-ol, 24 beta-Methylcholesta-5,22-dien-3 beta-ol, Ergosta-5,22-dien-3 beta-ol, trans-22-Dehydrocampestrol, Epibrassicasterol, (22E,24R)-Ergosta-5,22-dien-3beta-ol, (22E,24R)-Ergosta-5,22-dien-3β-ol, 24-Methylcholesta-5,22-dien-3beta-ol, 24-Methylcholesta-5,22-dien-3β-ol, Ergosta-5,22-dien-3beta-ol, Ergosta-5,22-dien-3β-ol, delta5,22-Ergostadien-3beta-ol, delta5,22-Ergostadienol, Δ5,22-ergostadien-3β-ol, Δ5,22-ergostadienol, Brassicasterol, brassicasterol, brassicasterol (24β-methylcholesta-5-trans-22-diene-3β-ol) |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC=C(C)C, CO |
| Compound Name | Brassicasterol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.100385000000001 |
| Inchi | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Ergosterols and derivatives |
| Np Classifier Superclass | Steroids |
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