Summary

IMPPAT Phytochemical identifier: IMPHY011582

Phytochemical name: Einecs 230-008-1

Synonymous chemical names:
beta lumicolchicine, beta-lumicolchicine, beta-lumicolchicone, β-lumicolchicine

External chemical identifiers:
CID:72624, ChEMBL:CHEMBL1742175, ZINC:ZINC000002517034

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Chemical structure information

SMILES:
COC1=C[C@@H]2[C@H](C1=O)C1=C2c2c(CC[C@H]1NC(=O)C)cc(c(c2OC)OC)OC

InChI:
InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m0/s1

InChIKey:
VKPVZFOUXUQJMW-JCGVRSQUSA-N

DeepSMILES:
COC=C[C@@H][C@H]C5=O))C=C4ccCC[C@H]7NC=O)C))))))cccc6OC)))OC)))OC

Functional groups:
CC(=O)NC, COC1=CCCC1=O, cC1=C(C)CC1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C3=C(CCCc4ccccc43)C12

Scaffold Graph/Node level:
OC1CCC2C1C1CCCC3CCCCC3C12

Scaffold Graph level:
CC1CCC2C1C1CCCC3CCCCC3C12

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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: 1.335

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Chemical structure download