Turkesterone
PubChem CID: 14376672
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| Compound Synonyms | Turkesterone, 41451-87-0, UNII-53E6Z3F8ZG, 53E6Z3F8ZG, (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one, 2,3,11,14,20,22,25-Heptahydroxycholestenone, (2beta,3beta,5beta,11alpha,22R)-2,3,11,14,20,22,25-Heptahydroxycholest-7-en-6-one, (2.BETA.,3.BETA.,5.BETA.,11.ALPHA.,22R)-2,3,11,14,20,22,25-HEPTAHYDROXYCHOLEST-7-EN-6-ONE, CHOLEST-7-EN-6-ONE, 2,3,11,14,20,22,25-HEPTAHYDROXY-, (2.BETA.,3.BETA.,5.BETA.,11.ALPHA.,22R)-, 11,20-dihydroxyecdysone, (2ss,3ss,5ss,11a,22R)-2,3,11,14,20,22,25-Heptahydroxy-cholest-7-en-6-one, (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-one, SCHEMBL140174, CHEMBL2087140, CHEBI:191170, WSBAGDDNVWTLOM-XHZKDPLLSA-N, HY-N2548, AKOS032946018, AC-35148, DA-58812, MS-29224, CS-0022820, Q27261101, (2 beta,3 beta,5 beta,11 alpha,22R)-2,3,11,14,20,22,25-heptahydroxycholest-7-en-6-one, CHOLEST-7-EN-6-ONE, 2,3,11,14,20,22,25-HEPTAHYDROXY-, (2BETA,3BETA,5BETA,11ALPHA,22R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCCC3CCC2C2CCCCC12 |
| Np Classifier Class | Ecdysteroids |
| Deep Smiles | O[C@@H]C[C@]C)[C@H]CC[C@]5C=CC=O)[C@H][C@][C@@H]%136)C)C[C@H]O)[C@@H]C6)O)))))))))O))))[C@][C@@H]CCCO)C)C))))O))O)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCCC3CCC2C2CCCCC12 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P08183 |
| Iupac Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O8 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCC3CCC2C2CCCCC12 |
| Inchi Key | WSBAGDDNVWTLOM-XHZKDPLLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | turkesterone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC(C)=O, CO |
| Compound Name | Turkesterone |
| Exact Mass | 496.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 496.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27+/m0/s1 |
| Smiles | C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)O |
| 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 Vitex Pinnata (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145