Summary

IMPPAT Phytochemical identifier: IMPHY014441

Phytochemical name: Pendulinin from plant Cocculus Pendulus

Synonymous chemical names:
pendulinin

External chemical identifiers:
CID:54612433

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Chemical structure information

SMILES:
Oc1cc2CCN([C@@H]3c2c2c1Oc1c(O2)c(O)cc2c1[C@H](Cc1ccc(Oc4cc(C3)ccc4O)cc1)N(CC2)C)C.CO.O

InChI:
InChI=1S/C34H32N2O6.CH4O.H2O/c1-35-11-9-20-16-26(38)31-33-29(20)23(35)13-18-3-6-22(7-4-18)40-28-15-19(5-8-25(28)37)14-24-30-21(10-12-36(24)2)17-27(39)32(41-33)34(30)42-31;1-2;/h3-8,15-17,23-24,37-39H,9-14H2,1-2H3;2H,1H3;1H2/t23-,24-;;/m0../s1

InChIKey:
RPESSPKYGBPBBL-WLKYSPGFSA-N

DeepSMILES:
OcccCCN[C@@H]c6cc%10OccO6)cO)ccc6[C@H]CccccOcccC%22)ccc6O))))))))cc6)))))))NCC6))C))))))))))))))C.CO.O

Functional groups:
CN(C)C, CO, O, cO, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1ccc3c(c1O4)C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5C(CCC6CCNC(C2)C65)OC4C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6C(CCC7CCCC(CC(C1)C2)C76)CC5C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.551

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Chemical structure download