Summary

IMPPAT Phytochemical identifier: IMPHY009668

Phytochemical name: Scillarenin

Synonymous chemical names:
cardiogenin, scillarenin

External chemical identifiers:
CID:12315393, ChEBI:38248, ZINC:ZINC000005350962, FDASRS:XIA96RSL6E, SureChEMBL:SCHEMBL310193

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C

InChI:
InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1

InChIKey:
OVUOVMIMOCJILI-KFZANIOBSA-N

DeepSMILES:
O[C@H]CC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc(C2CCC3C2CCC2C4CCCC=C4CCC23)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: 2.867

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Chemical structure download