Summary

IMPPAT Phytochemical identifier: IMPHY001751

Phytochemical name: 4H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-11-(4-(((1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (6aR)-

Synonymous chemical names:
kalashine

External chemical identifiers:
CID:156697, ZINC:ZINC000140373724

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(cc1)Oc1c(O)ccc2c1-c1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3)C

InChI:
InChI=1S/C37H40N2O6/c1-38-14-12-22-18-30(42-3)31(43-4)20-26(22)27(38)16-21-6-9-25(10-7-21)45-37-29(40)11-8-23-17-28-33-24(13-15-39(28)2)19-32(44-5)36(41)35(33)34(23)37/h6-11,18-20,27-28,40-41H,12-17H2,1-5H3/t27-,28+/m0/s1

InChIKey:
FLWXJOMSSUAZEP-WUFINQPMSA-N

DeepSMILES:
COcccccc6OC))))CCN[C@H]6Ccccccc6))OccO)cccc6-ccO)cOC))ccc6[C@@H]C%10)NC)CC6)))))))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC2Cc1ccc(Oc2cccc3c2-c2cccc4c2C(C3)NCC4)cc1

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC2CC1CCC(OC2CCCC3CC4NCCC5CCCC(C54)C32)CC1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCC(CC2CCCC3CC4CCCC5CCCC(C54)C23)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, Isoquinoline alkaloids

NP-Likeness score: 1.118

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Chemical structure download