Summary

IMPPAT Phytochemical identifier: IMPHY006676

Phytochemical name: Hordatine B

Synonymous chemical names:
hordatine b

External chemical identifiers:
CID:72193633, ChEBI:5763, ZINC:ZINC000096061850

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)NCCCCN=C(N)N)cc2c1O[C@@H]([C@H]2C(=O)NCCCCN=C(N)N)c1ccc(cc1)O

InChI:
InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1

InChIKey:
LRLXAXGCQUOKIO-LHYVIZPNSA-N

DeepSMILES:
COccc/C=C/C=O)NCCCCN=CN)N)))))))))))ccc6O[C@@H][C@H]5C=O)NCCCCN=CN)N))))))))))cccccc6))O

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: 0.808

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Chemical structure download