Summary

IMPPAT Phytochemical identifier: IMPHY014427

Phytochemical name: anislactone B

Synonymous chemical names:
anislactone a, anislactone b

External chemical identifiers:
CID:45267954, ChEMBL:CHEMBL561908, ZINC:ZINC000095909493

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Chemical structure information

SMILES:
O=C1C[C@]23[C@](O1)(C)CC[C@]3(O)[C@]1([C@]([C@H]2O)(C)C(=O)OC1)C

InChI:
InChI=1S/C15H20O6/c1-11-7-20-10(18)13(11,3)9(17)14-6-8(16)21-12(14,2)4-5-15(11,14)19/h9,17,19H,4-7H2,1-3H3/t9-,11-,12+,13+,14-,15+/m1/s1

InChIKey:
QMZMARJPDZSGFF-VSCRVHDNSA-N

DeepSMILES:
O=CC[C@@][C@]O5)C)CC[C@]5O)[C@][C@][C@H]8O))C)C=O)OC5))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC23CC4C(=O)OCC4C2CCC3O1

Scaffold Graph/Node level:
OC1CC23CC4C(O)OCC4C2CCC3O1

Scaffold Graph level:
CC1CC2CCC3C4CCC(C)C4CC23C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Prezizaane sesquiterpenoids

NP-Likeness score: 3.209

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Chemical structure download