Summary

IMPPAT Phytochemical identifier: IMPHY011350

Phytochemical name: Inuviscolide

Synonymous chemical names:
inuviscolide

External chemical identifiers:
CID:176489, ChEMBL:CHEMBL521960, ChEBI:69345, ZINC:ZINC000006067341, SureChEMBL:SCHEMBL12476693

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Chemical structure information

SMILES:
C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1[C@@H](C(=C)C2)CC[C@@]1(C)O

InChI:
InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15-/m1/s1

InChIKey:
GTYUWNQOOLJZBM-XLFUENPSSA-N

DeepSMILES:
C=CC=O)O[C@@H][C@@H]5C[C@@H][C@@H]C=C)C7))CC[C@@]5C)O

Functional groups:
C=C(C)C, C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2OC(=O)C(=C)C2CC2CCCC12

Scaffold Graph/Node level:
CC1CC2OC(O)C(C)C2CC2CCCC12

Scaffold Graph level:
CC1CC2CC(C)C3CCCC3CC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.645

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Chemical structure download