Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007156

Phytochemical name: Hernandezine

Synonymous chemical names:
hernandezine

External chemical identifiers:
CID:CID_72343, ChEMBL:CHEMBL504936, ChEBI:CHEBI:5677, ZINC:ZINC000019685806, SureChEMBL:SCHEMBL16254179

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Chemical structure information

SMILES:
COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1cc(Oc1c4[C@H](C2)N(C)CCc4c(c(c1OC)OC)OC)c(OC)c3

InChI:
InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1

InChIKey:
FUZMQNZACIFDBL-KYJUHHDHSA-N

DeepSMILES:
COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccOcc[C@H]C%22)NC)CCc6ccc%10OC)))OC)))OC)))))))))))cOC))c6

Functional groups:
cOC, cOc, CN(C)C

Link to spectral information:
MSBNK-RIKEN_NPDepo-CB000109

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.689

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Chemical structure download