Summary

IMPPAT Phytochemical identifier: IMPHY000444

Phytochemical name: Ipobscurine C

Synonymous chemical names:
ipobscurine c, ipobscurine d

External chemical identifiers:
CID:101243385

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Chemical structure information

SMILES:
OC[C@@H]1Oc2ccc3c(c2)c(CCNC(=O)/C=Cc2ccc(Oc4cc([C@@H]1O)cc(c4O)OC)cc2)c[nH]3

InChI:
InChI=1S/C29H28N2O7/c1-36-24-12-19-13-25(29(24)35)37-20-5-2-17(3-6-20)4-9-27(33)30-11-10-18-15-31-23-8-7-21(14-22(18)23)38-26(16-32)28(19)34/h2-9,12-15,26,28,31-32,34-35H,10-11,16H2,1H3,(H,30,33)/b9-4-/t26-,28-/m0/s1

InChIKey:
RYKHLLTYMPMIRA-WVNGDECYSA-N

DeepSMILES:
OC[C@@H]Occcccc6)cCCNC=O)/C=CccccOccc[C@@H]%23O))ccc6O))OC))))))))cc6))))))))))))c[nH]5

Functional groups:
CO, c/C=CC(=O)NC, cO, cOC, cOc, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2ccc(cc2)Oc2cccc(c2)CCOc2ccc3[nH]cc(c3c2)CCN1

Scaffold Graph/Node level:
OC1CCC2CCC(CC2)OC2CCCC(CCOC3CCC4NCC(CCN1)C4C3)C2

Scaffold Graph level:
CC1CCCC2CCC3CCC(CCCC4CCCC(C4)CC4CCC(CC1)CC4)CC23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolactams

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 1.9

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Chemical structure download