Summary

IMPPAT Phytochemical identifier: IMPHY008212

Phytochemical name: Boehmenan K

Synonymous chemical names:
boehmenan k

External chemical identifiers:
CID:637139, ZINC:ZINC000085667208

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Chemical structure information

SMILES:
COc1cc(/C=C/COC(=O)/C=C/c2ccc(cc2)O)cc2c1O[C@H]([C@@H]2COC(=O)/C=C/c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C39H36O11/c1-45-33-20-25(8-14-31(33)41)10-17-37(44)49-23-30-29-19-26(5-4-18-48-36(43)16-9-24-6-12-28(40)13-7-24)21-35(47-3)39(29)50-38(30)27-11-15-32(42)34(22-27)46-2/h4-17,19-22,30,38,40-42H,18,23H2,1-3H3/b5-4+,16-9+,17-10+/t30-,38+/m1/s1

InChIKey:
RSPVKTUWOXRFIO-YMLDSBTCSA-N

DeepSMILES:
COccc/C=C/COC=O)/C=C/cccccc6))O))))))))))))ccc6O[C@H][C@@H]5COC=O)/C=C/cccccc6)OC)))O)))))))))))cccccc6)OC)))O

Functional groups:
c/C=C/C, c/C=C/C(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC=Cc1ccc2c(c1)C(COC(=O)C=Cc1ccccc1)C(c1ccccc1)O2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCCC1CCC2OC(C3CCCCC3)C(COC(O)CCC3CCCCC3)C2C1

Scaffold Graph level:
CC(CCCCC1CCC2CC(C3CCCCC3)C(CCC(C)CCC3CCCCC3)C2C1)CCC1CCCCC1

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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: Phenylpropanoids (C6-C3), Lignans

NP Classifier Class: Cinnamic acids and derivatives, Neolignans

NP-Likeness score: 1.128

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Chemical structure download