Summary

IMPPAT Phytochemical identifier: IMPHY012299

Phytochemical name: Podolide

Synonymous chemical names:
podolide

External chemical identifiers:
CID:99535, ChEMBL:CHEMBL465652, ChEBI:8279, ZINC:ZINC000004097939

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Chemical structure information

SMILES:
O=C1O[C@H](C(C)C)[C@@]23C(=C1)[C@@]1(C)CC=C[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C

InChI:
InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1

InChIKey:
NGMZHPQMBVXJMC-DXNUVPBBSA-N

DeepSMILES:
O=CO[C@H]CC)C))[C@]C=C6)[C@@]C)CC=C[C@][C@@H]6[C@@H][C@H]%10O%11))OC5=O)))))C

Functional groups:
CC1=CC(=O)OC[C@]12O[C@@H]2C, CC=CC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CC=CC4C(=O)OC(C43)C3OC23CO1

Scaffold Graph/Node level:
OC1CC2C3CCCC4C(O)OC(C43)C3OC23CO1

Scaffold Graph level:
CC1CCC23CC2C2CC(C)C4CCCC(C42)C3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Nagilactone diterpenoids

NP-Likeness score: 3.688

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Chemical structure download