Summary

IMPPAT Phytochemical identifier: IMPHY009591

Phytochemical name: Scilliphaeoside

Synonymous chemical names:
scilliphaeoside

External chemical identifiers:
CID:12315402, ZINC:ZINC000085606697, FDASRS:1RD23DNN41

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Chemical structure information

SMILES:
O[C@H]1[C@H](O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)O[C@H]([C@@H]([C@H]1O)O)C

InChI:
InChI=1S/C30H42O9/c1-15-24(33)25(34)26(35)27(38-15)39-18-8-10-28(2)17(12-18)5-6-20-21(28)13-22(31)29(3)19(9-11-30(20,29)36)16-4-7-23(32)37-14-16/h4,7,12,14-15,18-22,24-27,31,33-36H,5-6,8-11,13H2,1-3H3/t15-,18-,19+,20+,21-,22+,24-,25+,26+,27-,28-,29-,30-/m0/s1

InChIKey:
ZBAPFMPUNXTWQQ-PVLLBMPJSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCCCO5)C=C4CCC23)co1

Scaffold Graph/Node level:
OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)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: 2.872

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Chemical structure download