Summary

IMPPAT Phytochemical identifier: IMPHY000213

Phytochemical name: Digipronin

Synonymous chemical names:
14alpha-digipronin, digipronin

External chemical identifiers:
CID:102093803

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Chemical structure information

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

InChI:
InChI=1S/C28H40O9/c1-13-22(32)24(35-5)23(33)25(36-13)37-16-8-9-26(3)15(10-16)6-7-17-20(26)18(30)11-27(4)21(17)19(31)12-28(27,34)14(2)29/h6,13,16-17,20-25,32-34H,7-12H2,1-5H3/t13-,16+,17-,20-,21-,22+,23-,24+,25?,26+,27+,28+/m1/s1

InChIKey:
MBDYRJBBFJLZNT-QAJSNMGSSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CC(=O)C3C4CCC(OC5CCCCO5)CC4=CCC3C12

Scaffold Graph/Node level:
OC1CCC2CC(O)C3C4CCC(OC5CCCCO5)CC4CCC3C12

Scaffold Graph level:
CC1CCC2CC(C)C3C4CCC(CC5CCCCC5)CC4CCC3C12

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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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.243

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Chemical structure download