Summary

IMPPAT Phytochemical identifier: IMPHY002169

Phytochemical name: Paniculide C

Synonymous chemical names:
paniculide-c

External chemical identifiers:
CID:101289824, ZINC:ZINC000033833242

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Chemical structure information

SMILES:
OC[C@]12C[C@@H]3OC(=O)C(=C3C(=O)[C@@H]2O1)CCC=C(C)C

InChI:
InChI=1S/C15H18O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,13,16H,3,5-7H2,1-2H3/t10-,13-,15-/m0/s1

InChIKey:
KOAZVDFZCVBRBA-XEGUGMAKSA-N

DeepSMILES:
OC[C@@]C[C@@H]OC=O)C=C5C=O)[C@@H]9O%10))))CCC=CC)C

Functional groups:
CC1=C2C(=O)[C@@H]3O[C@]3(C)C[C@@H]2OC1=O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=O)C3OC3CC2O1

Scaffold Graph/Node level:
OC1CC2C(CC3OC3C2O)O1

Scaffold Graph level:
CC1CC2CC3CC3C(C)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP-Likeness score: 3.053

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Chemical structure download