Summary

IMPPAT Phytochemical identifier: IMPHY009400

Phytochemical name: Hernandaline

Synonymous chemical names:
hernandaline

External chemical identifiers:
CID:12310422, ZINC:ZINC000015273855

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Chemical structure information

SMILES:
COc1cc2-c3c(OC)c(OC)cc4c3[C@H](Cc2cc1Oc1cc(OC)c(cc1C=O)OC)N(C)CC4

InChI:
InChI=1S/C29H31NO7/c1-30-8-7-16-10-26(35-5)29(36-6)28-19-13-23(33-3)25(11-17(19)9-20(30)27(16)28)37-21-14-24(34-4)22(32-2)12-18(21)15-31/h10-15,20H,7-9H2,1-6H3/t20-/m0/s1

InChIKey:
HLUNBGMOGGEWFX-FQEVSTJZSA-N

DeepSMILES:
COccc-ccOC))cOC))ccc6[C@H]Cc%10cc%14OcccOC))ccc6C=O))))OC)))))))))))NC)CC6

Functional groups:
CN(C)C, cC=O, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)CC1

Scaffold Graph level:
C1CCC(CC2CCC3C(C2)CC2CCCC4CCCC3C42)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 1.009

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Chemical structure download