Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016801

Phytochemical name: Septicine

Synonymous chemical names:
Septicine, septicine

External chemical identifiers:
CID:CID_10763252, ChEMBL:CHEMBL1092163

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Chemical structure information

SMILES:
COc1ccc(cc1OC)C1=C(C[C@@H]2N(C1)CCC2)c1ccc(c(c1)OC)OC

InChI:
InChI=1S/C24H29NO4/c1-26-21-9-7-16(12-23(21)28-3)19-14-18-6-5-11-25(18)15-20(19)17-8-10-22(27-2)24(13-17)29-4/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3/t18-/m1/s1

InChIKey:
MXMHNOVMTJDCLE-GOSISDBHSA-N

DeepSMILES:
COcccccc6OC))))C=CC[C@@H]NC6)CCC5))))))cccccc6)OC)))OC

Functional groups:
cOC, cC(=C(c)C)C, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2=C(c3ccccc3)CN3CCCC3C2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCN3CC2C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCC3CC2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 0.358

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Chemical structure download