[(1R,2R,3R,4R,5R,6R,8R,9S,10R,13S,16R,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

Details

• Internal ID: 11ebab70-e143-42e2-b4ba-03e71108cd6b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(1R,2R,3R,4R,5R,6R,8R,9S,10R,13S,16R,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
• SMILES (Canonical): CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)O)C
• SMILES (Isomeric): CCN1C[C@]2(CC[C@H]([C@]34[C@H]2C[C@]([C@@H]31)([C@]5(C[C@H]([C@H]6C[C@@H]4[C@@H]5[C@@H]6OC(=O)C)OC)O)O)O)C
• InChI: InChI=1S/C24H37NO6/c1-5-25-11-21(3)7-6-17(27)24-14-8-13-15(30-4)9-22(28,18(14)19(13)31-12(2)26)23(29,20(24)25)10-16(21)24/h13-20,27-29H,5-11H2,1-4H3/t13-,14-,15-,16+,17-,18-,19-,20+,21-,22-,23+,24+/m1/s1
• InChI Key: UUCODHFMTSSSDN-HKHBTGTDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₇NO₆
• Molecular Weight: 435.60 g/mol
• Exact Mass: 435.26208790 g/mol
• Topological Polar Surface Area (TPSA): 99.50 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	99.43%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.32%	97.25%
CHEMBL204	P00734	Thrombin	96.90%	96.01%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.98%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.50%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.60%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	92.29%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.24%	96.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.57%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.54%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.76%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.08%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.93%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.31%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.18%	97.21%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.33%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.56%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.41%	93.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.00%	97.28%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.98%	95.36%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.02%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	82.82%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.38%	95.50%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.86%	98.99%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.92%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	80.60%	95.93%
CHEMBL1871	P10275	Androgen Receptor	80.44%	96.43%

Plants that contains it

• Delphinium nuttallianum

Cross-Links

• PubChem: 163106219
• LOTUS: LTS0076061
• wikiData: Q105279236