(1R,2R,3R,4R,5R,6S,8R,9R,10R,13R,16R,17S,18S)-11-ethyl-18-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8,9,16-pentol

Details

• Internal ID: 722facec-e884-4a6e-8a54-1a8ca8873f12
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (1R,2R,3R,4R,5R,6S,8R,9R,10R,13R,16R,17S,18S)-11-ethyl-18-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8,9,16-pentol
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)O)O)O)OC)O)COC
• SMILES (Isomeric): CCN1C[C@]2(CC[C@H]([C@]34[C@H]2[C@@H]([C@]([C@@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@@H]6O)O)O)O)OC)O)COC
• InChI: InChI=1S/C23H37NO7/c1-4-24-9-20(10-30-2)6-5-14(26)22-12-7-11-13(25)8-21(28,15(12)16(11)27)23(29,19(22)24)18(31-3)17(20)22/h11-19,25-29H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16-,17+,18+,19-,20-,21-,22-,23+/m1/s1
• InChI Key: OLEIIQFNFBXIQS-VQTORUAOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₇NO₇
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.25700252 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -1.70

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	99.02%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.95%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.27%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	95.85%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.35%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.25%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.65%	96.61%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	94.59%	95.52%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.38%	96.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.42%	91.03%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.18%	97.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.16%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.86%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL1871	P10275	Androgen Receptor	86.10%	96.43%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.13%	98.99%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	85.13%	92.38%
CHEMBL2996	Q05655	Protein kinase C delta	85.07%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.53%	92.94%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	84.20%	91.83%
CHEMBL204	P00734	Thrombin	84.08%	96.01%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.98%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.89%	90.24%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.41%	95.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.88%	97.50%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.87%	91.79%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.48%	89.05%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.40%	95.36%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	81.52%	87.16%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.10%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.90%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.80%	97.14%
CHEMBL2581	P07339	Cathepsin D	80.50%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.29%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.18%	95.50%

Plants that contains it

• Delphinium triste

Cross-Links

• PubChem: 162982224
• LOTUS: LTS0102117
• wikiData: Q105193930