Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010677

Phytochemical name: Boehmenan

Synonymous chemical names:
boehmenan

External chemical identifiers:
CID:CID_5274624, ChEMBL:CHEMBL3589242, ZINC:ZINC000096023902, MolPort-035-706-522

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Chemical structure information

SMILES:
COc1cc(CCCOC(=O)/C=C/c2ccc(c(c2)OC)O)cc2c1O[C@H]([C@@H]2COC(=O)/C=C/c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m1/s1

InChIKey:
OVFZHMPISOASDF-CIQYAKOOSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCCCc1ccc2c(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: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 0.917

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Chemical structure download