Summary

IMPPAT Phytochemical identifier: IMPHY010125

Phytochemical name: Dehydrobisgravillol

Synonymous chemical names:
dehydrobisgravillol

External chemical identifiers:
CID:44419734, ChEMBL:CHEMBL221394, ZINC:ZINC000040584280

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Chemical structure information

SMILES:
COc1cc(CCCCCCC/C=C/CCCCCc2cc(O)cc(c2)O)cc(c1)O

InChI:
InChI=1S/C27H38O4/c1-31-27-19-23(18-26(30)21-27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-16-24(28)20-25(29)17-22/h2,4,16-21,28-30H,3,5-15H2,1H3/b4-2+

InChIKey:
VYFXHPXTNRHEPV-DUXPYHPUSA-N

DeepSMILES:
COcccCCCCCCC/C=C/CCCCCcccO)ccc6)O))))))))))))))))))))ccc6)O

Functional groups:
C/C=C/C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CCCCCCc1ccccc1)CCCCCCCc1ccccc1

Scaffold Graph/Node level:
C(CCCCCCCC1CCCCC1)CCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCC1CCCCC1)CCCCCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: 0.777

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Chemical structure download