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

Details

• Internal ID: 670de7e8-7400-407e-a1de-dfdb351304a7
• Taxonomy: Hydrocarbon derivatives > Tropones
• IUPAC Name: N-(3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
• SMILES (Canonical): CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
• SMILES (Isomeric): CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
• 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)
• InChI Key: JRRUSQGIRBEMRN-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₃NO₆
• Molecular Weight: 385.40 g/mol
• Exact Mass: 385.15253745 g/mol
• Topological Polar Surface Area (TPSA): 94.10 Ų
• XlogP: 0.70

Synonyms

• MLS002703022
• COLCHICINE,3-DESMETHYL
• dylchicine, 3-demethyl-
• Neuro_000098
• CHEMBL1707904
• JRRUSQGIRBEMRN-UHFFFAOYSA-N
• CCG-102468
• N-(3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
• SMR001566830
• FT-0665700
• FT-0665701
• N-(3-Hydroxy-1,2,10-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide
• N-(3-Hydroxy-1,2,10-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide #
• Acetamide, N-(5,6,7,9-tetrahydro-3-hydroxy-1,2, {10-trimethoxy-9-oxobenzo[a]heptalen-7-yl)-,} (S)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.39%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.09%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.18%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.86%	91.49%
CHEMBL217	P14416	Dopamine D2 receptor	94.24%	95.62%
CHEMBL2535	P11166	Glucose transporter	92.81%	98.75%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.19%	91.79%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.81%	90.71%
CHEMBL2056	P21728	Dopamine D1 receptor	89.26%	91.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.19%	99.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.81%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	86.98%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.30%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.78%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.70%	96.38%
CHEMBL4208	P20618	Proteasome component C5	84.94%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.77%	95.89%
CHEMBL1075317	P61964	WD repeat-containing protein 5	84.35%	96.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.07%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.96%	89.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.95%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.00%	96.21%
CHEMBL4040	P28482	MAP kinase ERK2	81.31%	83.82%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.30%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.48%	94.33%

Plants that contains it

• Colchicum autumnale
• Colchicum bivonae
• Colchicum doerfleri
• Colchicum kurdicum
• Colchicum schimperi
• Colchicum szovitsii subsp. brachyphyllum
• Sandersonia aurantiaca

Cross-Links

• PubChem: 494161
• LOTUS: LTS0169795
• wikiData: Q105134069