Summary

IMPPAT Phytochemical identifier: IMPHY008273

Phytochemical name: Herpepentol

Synonymous chemical names:
herpepentol

External chemical identifiers:
CID:101287069

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Chemical structure information

SMILES:
COc1cc(cc2c1OC(C2CO)c1cc(OC)c2c(c1)C(CO)C(O2)c1ccc(c(c1)OC)O)C1Oc2c(C1CO)cc(cc2OC)C1OCC(C1CO)Cc1ccc(c(c1)OC)O

InChI:
InChI=1S/C50H54O15/c1-57-39-11-24(6-8-37(39)55)10-29-23-62-44(33(29)19-51)26-12-30-35(21-53)46(64-49(30)41(16-26)59-3)28-14-32-36(22-54)47(65-50(32)43(18-28)61-5)27-13-31-34(20-52)45(63-48(31)42(17-27)60-4)25-7-9-38(56)40(15-25)58-2/h6-9,11-18,29,33-36,44-47,51-56H,10,19-23H2,1-5H3

InChIKey:
BXBQFZMPZDWGJY-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OCC5CO)))cccOC))ccc6)CCO))CO5)cccccc6)OC)))O)))))))))))))))))COccC5CO)))cccc6OC))))COCCC5CO)))Ccccccc6)OC)))O

Functional groups:
CO, COC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2COC(c3ccc4c(c3)CC(c3ccc5c(c3)CC(c3ccc6c(c3)CC(c3ccccc3)O6)O5)O4)C2)cc1

Scaffold Graph/Node level:
C1CCC(CC2COC(C3CCC4OC(C5CCC6OC(C7CCC8OC(C9CCCCC9)CC8C7)CC6C5)CC4C3)C2)CC1

Scaffold Graph level:
C1CCC(CC2CCC(C3CCC4CC(C5CCC6CC(C7CCC8CC(C9CCCCC9)CC8C7)CC6C5)CC4C3)C2)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: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.042

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Chemical structure download