Molecule

N-Deacetylcolchicine; (S)-form, 3-O-De-Me, N-Ac

AlkaPlorer ID: AK294465

Synonym: 3-Demethylcolchicine, Substance C

IUPAC Name: N-(3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

Structure

SMILES: COC1=C(O)C=C2CCC(N=C(C)O)C3=CC(=O)C(OC)=CC=C3C2=C1OC

InChI: InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)

InChIKey: JRRUSQGIRBEMRN-UHFFFAOYSA-N

Reference

Alkaloids and phenolics of three Merendera species

PubChem CID: 494161

CAS: 7336-33-6

LOTUS: LTS0169795

COCONUT: CNP0283075.3

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Ornithoglossum viride	Ornithoglossum	Colchicaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sandersonia aurantiaca	Sandersonia	Liliaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Gloriosa	Colchicaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Gloriosa superba	Gloriosa	Colchicaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Ornithoglossum	Colchicaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Androcymbium gramineum	Androcymbium	Colchicaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Merendera	Colchicaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Colchicum	Colchicaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Colchicum autumnale	Colchicum	Colchicaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Androcymbium melanthioides	Androcymbium	Colchicaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Colchicum	Colchicaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 385.41600000000017

TPSA？: 97.58

MolLogP？: 3.408900000000002

Number of H-Donors: 2

Number of H-Acceptors: 6

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	DNA polymerase iota	Potency	89125.1	nM	None
Homo sapiens	Geminin	Potency	231.1	nM	None
Homo sapiens	Geminin	Potency	259.3	nM	None
Homo sapiens	HEK293	Potency	446.7	nM	None
Homo sapiens	HepG2	Potency	501.2	nM	None
Homo sapiens	Isocitrate dehydrogenase [NADP] cytoplasmic	Potency	14.6	nM	None
Homo sapiens	Mothers against decapentaplegic homolog 3	Potency	316.2	nM	None
Homo sapiens	Nuclear factor erythroid 2-related factor 2	Potency	920.0	nM	None
Homo sapiens	Nuclear receptor subfamily 0 group B member 1	IC50	67433.0	nM	None
Homo sapiens	Parathyroid hormone receptor	Potency	35481.3	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	145.8	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	920.0	nM	None
None	NON-PROTEIN TARGET	AbsAC35_uM	0.453	uM	None
None	NON-PROTEIN TARGET	CC50	40000.0	nM	None
None	No relevant target	IC50	67433.0	nM	None
None	Unchecked	AC50	50000.0	nM	None
None	Unchecked	Potency	183.6	nM	None
None	Unchecked	Potency	316.2	nM	None
None	Unchecked	Potency	1258.9	nM	None