Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007228

Phytochemical name: alpha-Lumicolchicine

Synonymous chemical names:
alpha-lumicolchicine

External chemical identifiers:
CID:CID_632030

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Chemical structure information

SMILES:
COC12C(=O)C3C(C1C1C2(OC)C(=O)C2C1C1=C2C(CCc2c1c(OC)c(c(c2)OC)OC)NC(=O)C)C1=C3C(CCc2c1c(OC)c(c(c2)OC)OC)NC(=O)C

InChI:
InChI=1S/C44H50N2O12/c1-17(47)45-21-13-11-19-15-23(51-3)37(53-5)39(55-7)25(19)29-27(21)33-31(29)35-36-32-30-26-20(16-24(52-4)38(54-6)40(26)56-8)12-14-22(46-18(2)48)28(30)34(32)42(50)44(36,58-10)43(35,57-9)41(33)49/h15-16,21-22,31-36H,11-14H2,1-10H3,(H,45,47)(H,46,48)

InChIKey:
HPWDTDJUHQAWMO-UHFFFAOYSA-N

DeepSMILES:
COCC=O)CCC5CC7OC))C=O)CC5C=C4CCCcc7cOC))ccc6)OC)))OC))))))))NC=O)C))))))))))))C=C4CCCcc7cOC))ccc6)OC)))OC))))))))NC=O)C

Functional groups:
COC, CC(=O)C, cC1=C(C)CC1, cOC, CNC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2C3=C(c4ccccc4CCC3)C2C2C1C1C(=O)C3C4=C(c5ccccc5CCC4)C3C12

Scaffold Graph/Node level:
OC1C2C3CCCC4CCCCC4C3C2C2C1C1C(O)C3C4CCCC5CCCCC5C4C3C12

Scaffold Graph level:
CC1C2C3CCCC4CCCCC4C3C2C2C1C1C(C)C3C4CCCC5CCCCC5C4C3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lumicolchicine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Phenethylisoquinoline alkaloids

NP-Likeness score: 0.584

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Chemical structure download