Summary

IMPPAT Phytochemical identifier: IMPHY011126

Phytochemical name: Turkesterone

Synonymous chemical names:
turkesterone

External chemical identifiers:
CID:14376672, ChEMBL:CHEMBL2087140, ZINC:ZINC000084730492, FDASRS:53E6Z3F8ZG, SureChEMBL:SCHEMBL140174, MolPort-039-141-359

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Chemical structure information

SMILES:
O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H](CCC(O)(C)C)O)(O)C

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

InChIKey:
WSBAGDDNVWTLOM-XHZKDPLLSA-N

DeepSMILES:
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

Functional groups:
CC(C)=CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCC3CCC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ecdysteroids

NP-Likeness score: 3.486

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Chemical structure download