Summary

IMPPAT Phytochemical identifier: IMPHY000240

Phytochemical name: Herpetetrone

Synonymous chemical names:
herpetetrone

External chemical identifiers:
CID:101890596

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Chemical structure information

SMILES:
OCC(C(=O)c1ccc(c(c1)OC)O)c1cc(cc(c1O)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c2c(c1)C(CO)C(O2)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C40H42O13/c1-47-31-11-19(5-7-29(31)43)35(45)25(15-41)23-9-21(13-33(49-3)36(23)46)37-27-17-52-38(28(27)18-51-37)22-10-24-26(16-42)39(53-40(24)34(14-22)50-4)20-6-8-30(44)32(12-20)48-2/h5-14,25-28,37-39,41-44,46H,15-18H2,1-4H3/t25?,26?,27-,28-,37+,38+,39?/m0/s1

InChIKey:
FZLRBYMBYSTTFS-MKSRZFMYSA-N

DeepSMILES:
OCCC=O)cccccc6)OC)))O))))))cccccc6O))OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)CCO))CO5)cccccc6)OC)))O

Functional groups:
CO, COC, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1cccc(C2OCC3C(c4ccc5c(c4)CC(c4ccccc4)O5)OCC23)c1)c1ccccc1

Scaffold Graph/Node level:
OC(CC1CCCC(C2OCC3C2COC3C2CCC3OC(C4CCCCC4)CC3C2)C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCC(C2CCC3C(C4CCC5CC(C6CCCCC6)CC5C4)CCC23)C1)C1CCCCC1

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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: Furofuranoid lignans, Neolignans

NP-Likeness score: 1.18

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Chemical structure download