Summary

IMPPAT Phytochemical identifier: IMPHY002972

Phytochemical name: Lanadoxin

Synonymous chemical names:
lanadoxin

External chemical identifiers:
CID:40855

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Chemical structure information

SMILES:
O=COC1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CCC1C2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1CC(O)[C@@H](C(O1)C)O)O

InChI:
InChI=1S/C30H44O9/c1-16-27(34)22(32)12-25(38-16)39-19-6-8-28(2)18(11-19)4-5-21-20(28)7-9-29(3)26(17-10-24(33)36-14-17)23(37-15-31)13-30(21,29)35/h10,15-16,18-23,25-27,32,34-35H,4-9,11-14H2,1-3H3/t16?,18-,19+,20?,21?,22?,23?,25+,26+,27-,28+,29-,30+/m1/s1

InChIKey:
IOXIBFLACIBMNF-RBRVDKDNSA-N

DeepSMILES:
O=COCC[C@][C@][C@H]5C=CC=O)OC5))))))C)CCCC6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]CCO)[C@@H]CO6)C))O))))))))))))))))))O

Functional groups:
CC1=CC(=O)OC1, CO, COC=O, 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: 3.04

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Chemical structure download