Summary

IMPPAT Phytochemical identifier: IMPHY007667

Phytochemical name: Digacetigenin

Synonymous chemical names:
digacetigenin

External chemical identifiers:
CID:102331736, ZINC:ZINC000255239142

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Chemical structure information

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

InChI:
InChI=1S/C23H32O6/c1-12(24)17-10-19(27)23(28)16-6-5-14-9-15(26)7-8-21(14,3)18(16)11-20(22(17,23)4)29-13(2)25/h5,15-18,20,26,28H,6-11H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,23+/m0/s1

InChIKey:
MWUAYUJZNPEJPS-OPSNLTKLSA-N

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

Functional groups:
CC(=O)OC, CC(C)=O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CCC3C4CCCCC4=CCC3C12

Scaffold Graph/Node level:
OC1CCC2CCC3C4CCCCC4CCC3C12

Scaffold Graph level:
CC1CCC2CCC3C4CCCCC4CCC3C12

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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: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.693

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Chemical structure download