Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010641

Phytochemical name: Dehydrothalicarpine

Synonymous chemical names:
Dehydrothalicarpine, dehydrothalicarpine

External chemical identifiers:
CID:CID_102076464, ZINC:ZINC000085948147

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Chemical structure information

SMILES:
COc1cc2c(cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc3c1cc(OC)c(c3)OC)OC)cc1c3c2c(OC)c(OC)cc3CCN1C

InChI:
InChI=1S/C41H46N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h14,16-22,29H,10-13,15H2,1-9H3/t29-/m0/s1

InChIKey:
ZZIXUROSFYZXOH-LJAQVGFWSA-N

DeepSMILES:
COcccccc6OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6)OC))))))))))))))OC)))))))))cccc6cOC))cOC))cc6CCN%10C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Oc2ccc3c(c2)cc2c4c(cccc43)CCN2)c(CC2NCCc3ccccc32)c1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1

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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: Isoquinoline alkaloids

NP-Likeness score: 0.842

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Chemical structure download