Summary

IMPPAT Phytochemical identifier: IMPHY003062

Phytochemical name: 1-[[(5R,6R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbonyl]amino]-3-(2,2,5,5-tetramethyl-1-oxidopyrrol-3-yl)urea

Synonymous chemical names:
gp-11

External chemical identifiers:
CID:3086253

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Chemical structure information

SMILES:
OCC1[C@H](C(=O)NNC(=O)NC2=CC(N(C2(C)C)[O-])(C)C)[C@H](c2cc(OC)c(c(c2)OC)OC)c2c([C@@H]1O)cc1c(c2)OCO1

InChI:
InChI=1S/C31H39N4O10/c1-30(2)12-23(31(3,4)35(30)40)32-29(39)34-33-28(38)25-18(13-36)26(37)17-11-20-19(44-14-45-20)10-16(17)24(25)15-8-21(41-5)27(43-7)22(9-15)42-6/h8-12,18,24-26,36-37H,13-14H2,1-7H3,(H,33,38)(H2,32,34,39)/q-1/t18?,24-,25+,26+/m1/s1

InChIKey:
ZDNKVESNZAJGCN-XZIDKQEJSA-N

DeepSMILES:
OCC[C@H]C=O)NNC=O)NC=CCNC5C)C))[O-]))C)C)))))))))[C@H]cccOC))ccc6)OC)))OC))))))cc[C@@H]6O))cccc6)OCO5

Functional groups:
CC=C(C)NC(=O)NNC(C)=O, CN(C)[O-], CO, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NNC(=O)C1CCc2cc3c(cc2C1c1ccccc1)OCO3)NC1=CCNC1

Scaffold Graph/Node level:
OC(NNC(O)C1CCC2CC3OCOC3CC2C1C1CCCCC1)NC1CCNC1

Scaffold Graph level:
CC(CCC(C)C1CCC2CC3CCCC3CC2C1C1CCCCC1)CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

NP-Likeness score: 0.42

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Chemical structure download