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

Details

• Internal ID: 21245589-df44-44df-b9bc-662ca6a26017
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
• IUPAC Name: (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,13,16-pentol
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)O
• 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)OC)O)O)OC)O)O
• InChI: InChI=1S/C22H35NO7/c1-4-23-9-19(26)6-5-13(24)21-11-7-10-12(29-2)8-20(27,14(11)15(10)25)22(28,18(21)23)17(30-3)16(19)21/h10-18,24-28H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16-,17+,18+,19-,20-,21+,22-/m1/s1
• InChI Key: KQFJWNFKSIQXPX-PYJJOTKASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₅NO₇
• Molecular Weight: 425.50 g/mol
• Exact Mass: 425.24135246 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -1.90

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	99.15%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.29%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.17%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.98%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.62%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.19%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.23%	94.45%
CHEMBL204	P00734	Thrombin	92.08%	96.01%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	90.10%	92.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.74%	91.03%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.11%	96.77%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.06%	95.58%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.42%	95.17%
CHEMBL332	P03956	Matrix metalloproteinase-1	85.18%	94.50%
CHEMBL1871	P10275	Androgen Receptor	84.75%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.63%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.44%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.42%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.58%	90.24%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.24%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.95%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.78%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.50%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.32%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.57%	98.95%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.52%	98.99%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.49%	95.36%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.44%	97.21%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	80.41%	97.15%

Plants that contains it

• Delphinium scabriflorum

Cross-Links

• PubChem: 162892840
• LOTUS: LTS0127935
• wikiData: Q105144526