Summary

IMPPAT Phytochemical identifier: IMPHY005020

Phytochemical name: Ipobscurine B

Synonymous chemical names:
ipobscurine b

External chemical identifiers:
CID:5318459, ZINC:ZINC000033831933

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Chemical structure information

SMILES:
OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc2c(c1)c(CCNC(=O)/C=C/c1ccc(cc1)O)c[nH]2

InChI:
InChI=1S/C29H30N2O7/c1-37-26-14-19(5-10-25(26)34)29(36)27(17-32)38-22-8-9-24-23(15-22)20(16-31-24)12-13-30-28(35)11-4-18-2-6-21(33)7-3-18/h2-11,14-16,27,29,31-34,36H,12-13,17H2,1H3,(H,30,35)/b11-4+/t27-,29+/m0/s1

InChIKey:
LMWMSKRQOYZVFO-SWBAOWADSA-N

DeepSMILES:
OC[C@@H][C@@H]cccccc6)OC)))O)))))O))Occcccc6)cCCNC=O)/C=C/cccccc6))O)))))))))))c[nH]5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)NCCc1c[nH]c2ccc(OCCc3ccccc3)cc12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NCCC1CNC2CCC(OCCC3CCCCC3)CC12

Scaffold Graph level:
CC(CCCC1CCC2CCC(CCCC3CCCCC3)CC12)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acid amides

NP-Likeness score: 0.544

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Chemical structure download