Summary

IMPPAT Phytochemical identifier: IMPHY001014

Phytochemical name: Rhodexin A

Synonymous chemical names:
rhodexin a, rhodoexin a

External chemical identifiers:
CID:441868, ZINC:ZINC000008234213

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Chemical structure information

SMILES:
O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17-,18+,19+,20+,22+,23-,24+,25+,26-,27-,28+,29-/m0/s1

InChIKey:
HFMLTKBZNAPPNY-CEKKCSHUSA-N

DeepSMILES:
O=COCC=C5)[C@H]CC[C@][C@]5C)C[C@@H]O)[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))))))))O

Functional groups:
CC1=CC(=O)OC1, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1

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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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.157

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Chemical structure download