Summary

IMPPAT Phytochemical identifier: IMPHY013722

Phytochemical name: Sphaerindicin

Synonymous chemical names:
sphaerindicin

External chemical identifiers:
CID:133556442

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Chemical structure information

SMILES:
CC1=C2[C@@H]3OC(=O)C(=C)[C@@]3(O)CC[C@@]2(CCC1)C

InChI:
InChI=1S/C15H20O3/c1-9-5-4-6-14(3)7-8-15(17)10(2)13(16)18-12(15)11(9)14/h12,17H,2,4-8H2,1,3H3/t12-,14-,15-/m0/s1

InChIKey:
XMPDAVDYIOMTLX-QEJZJMRPSA-N

DeepSMILES:
CC=C[C@@H]OC=O)C=C)[C@@]5O)CC[C@@]9CCC%13)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C3=CCCCC3CCC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCCCC3CCC12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C1C

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 2.713

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Chemical structure download