Summary

IMPPAT Phytochemical identifier: IMPHY009203

Phytochemical name: Robustol

Synonymous chemical names:
robustol

External chemical identifiers:
CID:634353, ChEMBL:CHEMBL218660, ZINC:ZINC000014687507

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Chemical structure information

SMILES:
Oc1cc2CCCCCCCCCCCCCCc3cc(c(Oc(c1)c2)c(O)c3)O

InChI:
InChI=1S/C26H36O4/c27-22-15-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-17-24(28)26(25(29)18-21)30-23(16-20)19-22/h15-19,27-29H,1-14H2

InChIKey:
ORJQIEGXRFXFHY-UHFFFAOYSA-N

DeepSMILES:
OcccCCCCCCCCCCCCCCccccOcc%24)c%22)))cO)c6)))O

Functional groups:
cO, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CCCCCCCCCCCCCC2

Scaffold Graph/Node level:
C1CCCCCCCC2CCCC(C2)OC2CCC(CCCCCC1)CC2

Scaffold Graph level:
C1CCCCCCCC2CCCC(C2)CC2CCC(CCCCCC1)CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.362

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Chemical structure download