Summary

IMPPAT Phytochemical identifier: IMPHY014335

Phytochemical name: Adynerigenine

Synonymous chemical names:
adynerigenin

External chemical identifiers:
CID:15558417

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@@H](C1)CC[C@@]13[C@@H]2CC[C@]2([C@]3(O1)CC[C@@H]2C1=CC(=O)OC1)C)C

InChI:
InChI=1S/C23H32O4/c1-20-7-4-16(24)12-15(20)3-9-22-18(20)6-8-21(2)17(5-10-23(21,22)27-22)14-11-19(25)26-13-14/h11,15-18,24H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21-,22+,23-/m1/s1

InChIKey:
NPQJYTKOLRTWRO-BGKNSHFJSA-N

DeepSMILES:
O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@][C@]6O7)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C

Functional groups:
CC1=CC(=O)OC1, CO, C[C@@]1(C)O[C@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC34OC35CCC3CCCCC3C5CCC24)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC34OC35CCC3CCCCC3C5CCC24)CO1

Scaffold Graph level:
CC1CCC(C2CCC34CC35CCC3CCCCC3C5CCC24)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: 3.501

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Chemical structure download