Summary

IMPPAT Phytochemical identifier: IMPHY001018

Phytochemical name: Dihydromikanolide

Synonymous chemical names:
dihydromikanolide

External chemical identifiers:
CID:442200, ChEMBL:CHEMBL554278, ChEBI:4574, ZINC:ZINC000004098057

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Chemical structure information

SMILES:
O=C1O[C@@H]2[C@@H]([C@H]1C)[C@@H]1OC(=O)C(=C1)[C@@H]1[C@H]([C@H]3[C@@](C2)(C)O3)O1

InChI:
InChI=1S/C15H16O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,5,7-12H,4H2,1-2H3/t5-,7-,8+,9+,10-,11-,12+,15+/m1/s1

InChIKey:
UOQXZMNXWXQCJU-XMOWUHPBSA-N

DeepSMILES:
O=CO[C@@H][C@@H][C@H]5C))[C@@H]OC=O)C=C5)[C@@H][C@H][C@H][C@@]C%11)C)O3)))O3

Functional groups:
COC(C)=O, C[C@]1(C)O[C@H]1[C@@H]1O[C@@H]1C1=CCOC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3C=C(C(=O)O3)C3OC3C3OC3CC2O1

Scaffold Graph/Node level:
OC1CC2C(CC3OC3C3OC3C3CC2OC3O)O1

Scaffold Graph level:
CC1CC2CC3CC3C3CC3C3CC(CC3C)C2C1

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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: Germacrane sesquiterpenoids

NP-Likeness score: 3.529

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Chemical structure download