Summary

IMPPAT Phytochemical identifier: IMPHY002168

Phytochemical name: Paniculide B

Synonymous chemical names:
paniculide-b

External chemical identifiers:
CID:101289823, ZINC:ZINC000070454150

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Chemical structure information

SMILES:
OC[C@]12C[C@@H]3OC(=O)C(=C3[C@@H]([C@@H]2O1)O)CCC=C(C)C

InChI:
InChI=1S/C15H20O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,12-13,16-17H,3,5-7H2,1-2H3/t10-,12-,13-,15-/m0/s1

InChIKey:
LQGGFVAMWSRTCC-NHULGOKLSA-N

DeepSMILES:
OC[C@@]C[C@@H]OC=O)C=C5[C@@H][C@@H]9O%10))O)))CCC=CC)C

Functional groups:
CC1=C(C)COC1=O, CC=C(C)C, CO, C[C@@]1(C)O[C@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CC3OC3CC2O1

Scaffold Graph/Node level:
OC1CC2CC3OC3CC2O1

Scaffold Graph level:
CC1CC2CC3CC3CC2C1

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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: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 3.414

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Chemical structure download