(2R,3R,6S,8R,13S,17R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

Details

• Internal ID: 812ea37f-7750-4902-beb4-667f16193541
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: (2R,3R,6S,8R,13S,17R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)COC
• SMILES (Isomeric): CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@]5(C[C@@H](C6C[C@@H]4[C@@H]5C6O)OC)O)OC)OC)COC
• InChI: InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13?,14-,15+,16?,17-,18?,19?,20?,21-,22?,23+,24-,25?/m1/s1
• InChI Key: DBODJJZRZFZBBD-ISYHQGQGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₁NO₆
• Molecular Weight: 451.60 g/mol
• Exact Mass: 451.29338803 g/mol
• Topological Polar Surface Area (TPSA): 80.60 Ų
• XlogP: 0.50

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	99.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.10%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.92%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.48%	96.38%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.50%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	94.71%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.00%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.50%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	91.80%	90.17%
CHEMBL1871	P10275	Androgen Receptor	90.54%	96.43%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.30%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.83%	95.89%
CHEMBL204	P00734	Thrombin	88.30%	96.01%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.92%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	87.44%	98.99%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.29%	97.28%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.42%	94.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.97%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.86%	95.36%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.85%	97.14%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.76%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.73%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.37%	98.95%
CHEMBL3820	P35557	Hexokinase type IV	82.07%	91.96%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	80.99%	87.16%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.98%	92.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.56%	97.50%
CHEMBL259	P32245	Melanocortin receptor 4	80.28%	95.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.24%	95.89%

Plants that contains it

• Aconitum burnatii
• Aconitum forrestii
• Aconitum hemsleyanum
• Aconitum kusnezoffii
• Aconitum napellus
• Aconitum transsectum
• Delphinium staphisagria

Cross-Links

• PubChem: 5315807
• LOTUS: LTS0217100
• wikiData: Q104974641