Summary

IMPPAT Phytochemical identifier: IMPHY000624

Phytochemical name: Albanol B

Synonymous chemical names:
albanol b, albanol-b

External chemical identifiers:
CID:480819, ChEBI:166598, SureChEMBL:SCHEMBL12484454

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Chemical structure information

SMILES:
Cc1cc2-c3c(O)cc(cc3OC3(c2c(-c2ccc(cc2O3)O)c1)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O

InChI:
InChI=1S/C34H22O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-15,35-39H,1H3

InChIKey:
SMHBZVSVLIBGGO-UHFFFAOYSA-N

DeepSMILES:
Cccc-ccO)cccc6OCc%10c-cccccc6O%10)))O)))))c%14)))cccccc6O)))O)))))))))coccc5)cccc6)O

Functional groups:
cO, cOC(c)(c)Oc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C23Oc4ccccc4-c4cccc(c42)-c2ccc(-c4cc5ccccc5o4)cc2O3)cc1

Scaffold Graph/Node level:
C1CCC(C23OC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7O6)CC5O2)C43)CC1

Scaffold Graph level:
C1CCC(C23CC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7C6)CC5C2)C43)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: 2-arylbenzofurans

NP-Likeness score: 1.231

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Chemical structure download