Summary

IMPPAT Phytochemical identifier: IMPHY011406

Phytochemical name: Dtxsid10942442

Synonymous chemical names:
desgluco-hellebrin, desglucohellebrin

External chemical identifiers:
CID:30097

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Chemical structure information

SMILES:
O=C[C@@]12CC[C@@H](C[C@@]2(O)CCC2C1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@H]1OC(C)[C@H](C(C1O)O)O

InChI:
InChI=1S/C30H42O10/c1-16-23(33)24(34)25(35)26(39-16)40-18-5-10-28(15-31)20-6-9-27(2)19(17-3-4-22(32)38-14-17)8-12-30(27,37)21(20)7-11-29(28,36)13-18/h3-4,14-16,18-21,23-26,33-37H,5-13H2,1-2H3/t16?,18-,19+,20?,21?,23+,24?,25?,26+,27+,28-,29-,30-/m0/s1

InChIKey:
HNNFRQFXBWSJBX-YWRJWMALSA-N

DeepSMILES:
O=C[C@]CC[C@@H]C[C@@]6O)CCCC%10CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))))O[C@H]OCC)[C@H]CC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)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: 2.873

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Chemical structure download