18-hydroxy-14-O-methylgadesine

Details

• Internal ID: 36c7c8ae-ab20-4de7-9207-960220c7e310
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (1R,3R,5S,7S,10R,11S,12S,13R,14R,16S,17R,18S,19R)-4-ethyl-10-(hydroxymethyl)-12,16-dimethoxy-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosane-13,14,18-triol
• SMILES (Canonical): CCN1C2C34C5CCC(C3C(C2(C6(CC(C7CC4C6C7O)OC)O)O)OC)(C1O5)CO
• SMILES (Isomeric): CCN1[C@H]2[C@]3([C@H]([C@H]4C2([C@@H]5CC[C@]4([C@@H]1O5)CO)[C@@H]6C[C@H]7[C@H](C[C@]3([C@H]6[C@H]7O)O)OC)OC)O
• InChI: InChI=1S/C23H35NO7/c1-4-24-18-22-11-7-10-12(29-2)8-21(27,14(11)15(10)26)23(18,28)17(30-3)16(22)20(9-25)6-5-13(22)31-19(20)24/h10-19,25-28H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,15-,16+,17-,18+,19-,20-,21+,22?,23-/m0/s1
• InChI Key: GMIJIHKENVWFFK-ASRZDHOVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₅NO₇
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.24135246 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: -1.20

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.81%	96.09%
CHEMBL204	P00734	Thrombin	98.53%	96.01%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.86%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	95.96%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.05%	97.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	92.42%	92.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.47%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.47%	95.58%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.75%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.51%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.26%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.94%	97.14%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.65%	89.05%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.81%	92.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.42%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.36%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.35%	92.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.30%	91.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.20%	96.38%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.18%	100.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.92%	98.46%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.66%	95.36%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.27%	95.83%
CHEMBL3820	P35557	Hexokinase type IV	82.21%	91.96%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.92%	86.33%
CHEMBL259	P32245	Melanocortin receptor 4	81.85%	95.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.63%	96.77%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.13%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.12%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.56%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129693803
• LOTUS: LTS0137242
• wikiData: Q105011861