Taraxasterol
PubChem CID: 115250
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| Compound Synonyms | Taraxasterol, 1059-14-9, Isolactucerol, anthesterin, Lactucerol, UNII-64SK2ERN9P, 64SK2ERN9P, Saussurol, alpha-lactucerol, taraxasterin, CHEBI:9401, 18alpha,19betaH-Urs-20(30)-en-3beta-ol, Urs-20(30)-en-3-ol, (3beta,18alpha,19alpha)-, (3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol, 18alpha,19alpha-urs-20(30)-en-3beta-ol, (3beta,18alpha,19alpha)-urs-20(30)-en-3-ol, taraxast-20(30)-en-3beta-ol, (+)-Taraxasterol, TARAXASTEROL [MI], .ALPHA.-LACTUCEROL, SCHEMBL222272, EX-A8003F, XWMMEBCFHUKHEX-ZJJHUPNDSA-N, Urs-20(30)-en-3-ol, (3.beta.,18.alpha.,19.alpha.)-, HY-N1178, AKOS016009424, FT65570, LMPR0106180006, AC-31291, DA-67930, TARAXAST-20(30)-EN-3.BETA.-OL, CS-0016469, Q27108380, (3.BETA.,18.ALPHA.,19.ALPHA.)-URS-20(30)-EN-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 | CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | C=CCC[C@][C@H][C@@H]6C))[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C=C1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 |
| Inchi Key | XWMMEBCFHUKHEX-ZJJHUPNDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | taraxasterol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Taraxasterol |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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