Summary

IMPPAT Phytochemical identifier: IMPHY017580

Phytochemical name: Botrydiol

Synonymous chemical names:
botrydiol

External chemical identifiers:
CID:637196, ChEMBL:CHEMBL505182, ZINC:ZINC000032296611

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Chemical structure information

SMILES:
OC[C@H]1[C@H](C)C[C@@H]([C@@H]2[C@@]1(O)[C@@](C)(CO)CC2(C)C)OC(=O)C

InChI:
InChI=1S/C17H30O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h10,12-14,18-19,21H,6-9H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1

InChIKey:
ZTCADFMXQOOSBU-GKKOWQTJSA-N

DeepSMILES:
OC[C@H][C@H]C)C[C@@H][C@@H][C@@]6O)[C@@]C)CO))CC5C)C))))))OC=O)C

Functional groups:
CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Botryane sesquiterpenoids

NP-Likeness score: 3.095

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Chemical structure download