Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009212

Phytochemical name: 1,3-Cyclobutanedicarboxylic acid, 2,4-diphenyl-, bis[(1r,2r,3s,5s)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] ester, (1alpha,2alpha,3beta,4beta)-

Synonymous chemical names:
1,3-cyclobutanedicarboxylic acid, 2,4-diphenyl-, bis[(1r,2r,3s,5s)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] ester, (1alpha,2alpha,3beta,4beta)-, alpha-truxilline

External chemical identifiers:
CID:CID_94155

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Chemical structure information

SMILES:
COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)C1C(c2ccccc2)C(C1c1ccccc1)C(=O)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)N2C

InChI:
InChI=1S/C38H46N2O8/c1-39-23-15-17-25(39)31(35(41)45-3)27(19-23)47-37(43)33-29(21-11-7-5-8-12-21)34(30(33)22-13-9-6-10-14-22)38(44)48-28-20-24-16-18-26(40(24)2)32(28)36(42)46-4/h5-14,23-34H,15-20H2,1-4H3/t23-,24-,25+,26+,27-,28-,29?,30?,31+,32+,33?,34?/m0/s1

InChIKey:
BUOSLGZEBFSUDD-BGPZCGNYSA-N

DeepSMILES:
COC=O)[C@H][C@H]C[C@H]N[C@@H]6CC5)))C))))OC=O)CCcccccc6))))))CC4cccccc6)))))))C=O)O[C@H]C[C@@H]CC[C@H][C@H]7C=O)OC))))N5C

Functional groups:
CC(=O)OC, COC(C)=O, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CCC(C1)N2)C1C(c2ccccc2)C(C(=O)OC2CC3CCC(C2)N3)C1c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCC(C1)N2)C1C(C2CCCCC2)C(C(O)OC2CC3CCC(C2)N3)C1C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C2)C1)C1C(C2CCCCC2)C(C(C)CC2CC3CCC(C3)C2)C1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 0.518

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Chemical structure download