Summary

IMPPAT Phytochemical identifier: IMPHY005686

Phytochemical name: Isochondrodendrine

Synonymous chemical names:
d-isochondrodendrine, isochondodendrine, isochondrodendrine

External chemical identifiers:
CID:197726, ChEMBL:CHEMBL1169628, ChEBI:5996, ZINC:ZINC000030726919, FDASRS:RZ4K59A9CN

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Chemical structure information

SMILES:
COc1cc2CCN([C@H]3c2c(c1O)Oc1ccc(cc1)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(O)c(c2)OC)C

InChI:
InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1

InChIKey:
XIOGHHPVBVXQIV-VSGBNLITSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10O))Occcccc6))C[C@H]NC)CCcc6cOccccC%22)cc6)))))))cO)cc6)OC))))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(c1)Oc1ccc(cc1)CC1NCCc4cccc(c41)Oc1ccc(cc1)CC3NCC2

Scaffold Graph/Node level:
C1CC2CCNC3CC4CCC(CC4)OC4CCCC5CCNC(CC6CCC(CC6)OC(C1)C23)C54

Scaffold Graph level:
C1CC2CCCC3CC4CCC(CC4)CC4CCCC5CCCC(CC6CCC(CC6)CC(C1)C23)C54

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.188

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Chemical structure download