(1S,5R,6S,8R,9S,13S,16S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol

Details

• Internal ID: 060768ef-d316-4ebd-afea-16340a597157
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (1S,5R,6S,8R,9S,13S,16S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)CO
• SMILES (Isomeric): CCN1C[C@@]2(CC[C@@H]([C@@]34C2C([C@@](C31)([C@]5(C[C@@H]([C@H]6CC4C5C6OC)OC)O)O)OC)OC)CO
• InChI: InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14?,15+,16+,17?,18?,19?,20?,21?,22+,23-,24+,25-/m1/s1
• InChI Key: YOTUXHIWBVZAJQ-URABJAIZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₁NO₇
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.28830265 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -0.60

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	98.94%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.67%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.00%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.89%	95.93%
CHEMBL230	P35354	Cyclooxygenase-2	88.80%	89.63%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.47%	96.38%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.25%	95.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.94%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.49%	95.58%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.41%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.57%	96.61%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.33%	91.03%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.59%	97.28%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.76%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.66%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.36%	97.14%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.00%	92.38%
CHEMBL2996	Q05655	Protein kinase C delta	82.99%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.85%	100.00%
CHEMBL3820	P35557	Hexokinase type IV	82.81%	91.96%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.54%	100.00%
CHEMBL204	P00734	Thrombin	82.31%	96.01%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.20%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.44%	89.62%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.60%	88.42%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.54%	93.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.47%	100.00%
CHEMBL1871	P10275	Androgen Receptor	80.46%	96.43%

Plants that contains it

• Aconitum barbatum
• Aconitum laeve
• Aconitum lycoctonum
• Aconitum nasutum
• Aconitum orientale
• Aconitum racemulosum
• Aconitum septentrionale
• Delphinium albiflorum
• Delphinium andersonii
• Delphinium barbeyi
• Delphinium brunonianum
• Delphinium caeruleum
• Delphinium delavayi
• Delphinium dictyocarpum
• Delphinium elatum
• Delphinium fissum
• Delphinium formosum
• Delphinium iliense
• Delphinium nudicaule
• Delphinium nuttallianum
• Delphinium omeiense
• Delphinium poltaratzkii
• Delphinium potaninii
• Delphinium retropilosum
• Delphinium semibarbatum
• Delphinium tatsienense
• Delphinium thamarae

Cross-Links

• PubChem: 145994515
• LOTUS: LTS0126220
• wikiData: Q104252965