Summary

IMPPAT Phytochemical identifier: IMPHY009932

Phytochemical name: Davanol

Synonymous chemical names:
davanol

External chemical identifiers:
CID:529918

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Chemical structure information

SMILES:
C=CC1(C)CCC(O1)C(C(CC=C(C)C)O)C

InChI:
InChI=1S/C15H26O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12-14,16H,1,8-10H2,2-5H3

InChIKey:
XDDCIEBLDYBJNU-UHFFFAOYSA-N

DeepSMILES:
C=CCC)CCCO5)CCCC=CC)C))))O))C

Functional groups:
C=CC, CC=C(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOC1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydrofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Farnesane sesquiterpenoids

NP-Likeness score: 3.404

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Chemical structure download