Summary

IMPPAT Phytochemical identifier: IMPHY009401

Phytochemical name: Isococamine

Synonymous chemical names:
isocadamine

External chemical identifiers:
CID:12310852

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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)[C@@H]1[C@H](C(=O)O[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)[C@@H]([C@@H]1c1ccccc1)c1ccccc1

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)30(22-13-9-6-10-14-22)34(33)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:
SYSWFFZJNZSEIZ-VTPKLBEBSA-N

DeepSMILES:
COC=O)[C@H][C@H]C[C@H]N[C@@H]6CC5)))C))))OC=O)[C@@H][C@H]C=O)O[C@H]C[C@@H]CC[C@H][C@H]7C=O)OC))))N5C))))))))))[C@@H][C@@H]4cccccc6)))))))cccccc6

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

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Molecular scaffolds

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

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

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Cyclobutane lignans

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 0.516

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Chemical structure download