Summary

IMPPAT Phytochemical identifier: IMPHY000290

Phytochemical name: Scillaridin A

Synonymous chemical names:
scillaridin a

External chemical identifiers:
CID:11014

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Chemical structure information

SMILES:
O=c1ccc(co1)[C@H]1CC[C@]2([C@]1(C)CCC1C2CC=C2[C@]1(C)CCC=C2)O

InChI:
InChI=1S/C24H30O3/c1-22-12-4-3-5-17(22)7-8-20-19(22)10-13-23(2)18(11-14-24(20,23)26)16-6-9-21(25)27-15-16/h3,5-7,9,15,18-20,26H,4,8,10-14H2,1-2H3/t18-,19?,20?,22+,23-,24+/m1/s1

InChIKey:
KBOQXVVZFSWICE-BSKUUKNUSA-N

DeepSMILES:
O=ccccco6))[C@H]CC[C@][C@]5C)CCCC6CC=C[C@]6C)CCC=C6)))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc(C2CCC3C2CCC2C4CCC=CC4=CCC23)co1

Scaffold Graph/Node level:
OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CC1

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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: Bufadienolides

NP-Likeness score: 3.034

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Chemical structure download