Summary

IMPPAT Phytochemical identifier: IMPHY000953

Phytochemical name: Adynerin

Synonymous chemical names:
adynerin

External chemical identifiers:
CID:441840, ChEMBL:CHEMBL375720, ChEBI:2497, ZINC:ZINC000008234192, FDASRS:2197H7M23Y, MolPort-039-052-725

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Chemical structure information

SMILES:
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C

InChI:
InChI=1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1

InChIKey:
BYZQVAOKDQTHHP-QFUJVLJYSA-N

DeepSMILES:
CO[C@@H]C[C@H]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))))))O[C@@H][C@@H]6O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC34OC35CCC3CC(OC6CCCCO6)CCC3C5CCC24)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC34OC35CCC3CC(OC6CCCCO6)CCC3C5CCC24)CO1

Scaffold Graph level:
CC1CCC(C2CCC34CC35CCC3CC(CC6CCCCC6)CCC3C5CCC24)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: 3.296

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Chemical structure download