Summary

IMPPAT Phytochemical identifier: IMPHY001131

Phytochemical name: Belamcandaquinone B

Synonymous chemical names:
belamcandaquinone b, belamcandaquinone b (dimeric 1,4-benzoquinone), belamcandoquinone-b

External chemical identifiers:
CID:102276390, ZINC:ZINC000214892590

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Chemical structure information

SMILES:
CCCC/C=CCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)c1c(O)cc(cc1CCCCCCCCC/C=CCCCC)OC

InChI:
InChI=1S/C44H68O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-33-37(48-3)34-39(45)42(36)43-38(44(47)41(49-4)35-40(43)46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,33-35,45H,5-10,15-32H2,1-4H3/b13-11-,14-12-

InChIKey:
PMKXEZKSSPNJRF-XSYHWHKQSA-N

DeepSMILES:
CCCC/C=CCCCCCCCCCC=CC=O)C=CC6=O))OC)))))ccO)cccc6CCCCCCCCC/C=CCCCC)))))))))))))))))OC

Functional groups:
C/C=CC, cC1=C(C)C(=O)C(OC)=CC1=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C(c2ccccc2)=C1

Scaffold Graph/Node level:
OC1CCC(O)C(C2CCCCC2)C1

Scaffold Graph level:
CC1CCC(C)C(C2CCCCC2)C1

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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: 1.042

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Chemical structure download