Summary

IMPPAT Phytochemical identifier: IMPHY009007

Phytochemical name: Pododacric acid

Synonymous chemical names:
pododacric acid

External chemical identifiers:
CID:20055005, ZINC:ZINC000086004481, FDASRS:BP3MU3VH64, SureChEMBL:SCHEMBL6259124

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Chemical structure information

SMILES:
OCC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCC[C@]3(C)C(=O)O)CO

InChI:
InChI=1S/C20H28O5/c1-19-6-3-7-20(2,18(24)25)17(19)5-4-12-8-14(13(10-21)11-22)16(23)9-15(12)19/h8-9,13,17,21-23H,3-7,10-11H2,1-2H3,(H,24,25)/t17-,19-,20+/m1/s1

InChIKey:
DARXGOKMAVGSTE-RLLQIKCJSA-N

DeepSMILES:
OCCcccCC[C@@H][C@]c6cc%10O))))C)CCC[C@]6C)C=O)O)))))))))))))CO

Functional groups:
CC(=O)O, CO, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC1CCCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Podocarpane diterpenoids

NP-Likeness score: 2.327

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Chemical structure download