Summary

IMPPAT Phytochemical identifier: IMPHY000982

Phytochemical name: Mikanolide

Synonymous chemical names:
mikanolide

External chemical identifiers:
CID:442282, ChEBI:6936, ZINC:ZINC000004098155

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Chemical structure information

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

InChI:
InChI=1S/C15H14O6/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/h3,7-12H,1,4H2,2H3/t7-,8+,9+,10-,11-,12+,15+/m1/s1

InChIKey:
JRZGAAFGODYEEA-ATNXOXLHSA-N

DeepSMILES:
O=CO[C@@H]C=C5[C@H]O[C@H]3[C@@H]O[C@]3C[C@H][C@H]%12C=C)C=O)O5))))))C

Functional groups:
C=C1CCOC1=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:
C=C1C(=O)OC2CC3OC3C3OC3C3=CC(OC3=O)C12

Scaffold Graph/Node level:
CC1C(O)OC2CC3OC3C3OC3C3CC(OC3O)C21

Scaffold Graph level:
CC1CC2CC3CC3C3CC3C3CC(CC3C)C2C1C

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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: 3.602

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Chemical structure download