Summary

IMPPAT Phytochemical identifier: IMPHY005272

Phytochemical name: Schweinine

Synonymous chemical names:
schweinine

External chemical identifiers:
CID:164334

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Chemical structure information

SMILES:
Oc1ccc(cc1)C[C@@H]1C(=O)N2CCCCNCCCN[C@@H](c3cc1c(cc3)OC(=O)C)CC(=O)NCCC2

InChI:
InChI=1S/C30H40N4O5/c1-21(35)39-28-11-8-23-19-25(28)26(18-22-6-9-24(36)10-7-22)30(38)34-16-3-2-12-31-13-4-14-32-27(23)20-29(37)33-15-5-17-34/h6-11,19,26-27,31-32,36H,2-5,12-18,20H2,1H3,(H,33,37)/t26-,27+/m0/s1

InChIKey:
LSZMIIMBHCIRKT-RRPNLBNLSA-N

DeepSMILES:
Occcccc6))C[C@@H]C=O)NCCCCNCCCN[C@@H]ccc%16ccc6))OC=O)C)))))))CC=O)NCCC%17

Functional groups:
CN(C)C(C)=O, CNC, CNC(C)=O, cO, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2NCCCNCCCCN(CCCN1)C(=O)C(Cc1ccccc1)c1cccc2c1

Scaffold Graph/Node level:
OC1CC2NCCCNCCCCN(CCCN1)C(O)C(CC1CCCCC1)C1CCCC2C1

Scaffold Graph level:
CC1CCCCC2CCCCCCCCCC(C1)C1CCCC(C1)C(CC1CCCCC1)C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Polyamines

NP-Likeness score: 0.648

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Chemical structure download