Summary

IMPPAT Phytochemical identifier: IMPHY000735

Phytochemical name: Hordatine A

Synonymous chemical names:
hordatine a

External chemical identifiers:
CID:45485025, ChEMBL:CHEMBL567589, ChEBI:5762, ZINC:ZINC000049694403

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Chemical structure information

SMILES:
O=C(/C=C/c1ccc2c(c1)[C@H](C(=O)NCCCCN=C(N)N)[C@H](O2)c1ccc(cc1)O)NCCCCN=C(N)N

InChI:
InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1

InChIKey:
KVYNYRIOAYQBFK-AIIPJEMGSA-N

DeepSMILES:
O=C/C=C/cccccc6)[C@H]C=O)NCCCCN=CN)N)))))))))[C@H]O5)cccccc6))O))))))))))))))NCCCCN=CN)N

Functional groups:
CN=C(N)N, CNC(C)=O, c/C=C/C(=O)NC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Cc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Alkaloids, Shikimates and Phenylpropanoids

NP Classifier Superclass: Ornithine alkaloids, Lignans

NP Classifier Class: Neolignans, Polyamines

NP-Likeness score: 0.739

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Chemical structure download