[(3S,8R,9S,10R,12S,13S,14R,16R,17R)-12,16-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: af35d1ee-fc0d-4599-a8d2-9d50de6e1c46
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes
• IUPAC Name: [(3S,8R,9S,10R,12S,13S,14R,16R,17R)-12,16-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC1CCC(NC1)C(C)C2C(CC3C2(C(CC4C3CC=C5C4(CCC(C5)OC(=O)C)C)O)C)O
• SMILES (Isomeric): C[C@H]1CC[C@@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)O)C)O
• InChI: InChI=1S/C29H47NO4/c1-16-6-9-24(30-15-16)17(2)27-25(32)13-23-21-8-7-19-12-20(34-18(3)31)10-11-28(19,4)22(21)14-26(33)29(23,27)5/h7,16-17,20-27,30,32-33H,6,8-15H2,1-5H3/t16-,17+,20-,21+,22-,23+,24+,25+,26-,27-,28-,29+/m0/s1
• InChI Key: BXYYWRQHTUMIRK-AFDJKIMQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₇NO₄
• Molecular Weight: 473.70 g/mol
• Exact Mass: 473.35050898 g/mol
• Topological Polar Surface Area (TPSA): 78.80 Ų
• XlogP: 4.40

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.55%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.82%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.42%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.64%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.70%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.76%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.60%	100.00%
CHEMBL4072	P07858	Cathepsin B	88.34%	93.67%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.19%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.65%	93.56%
CHEMBL238	Q01959	Dopamine transporter	86.99%	95.88%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.44%	96.38%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.44%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	86.24%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.47%	97.21%
CHEMBL2996	Q05655	Protein kinase C delta	85.19%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.09%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.03%	89.00%
CHEMBL255	P29275	Adenosine A2b receptor	84.33%	98.59%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.75%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.96%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.14%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.67%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.42%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	80.10%	95.93%
CHEMBL5028	O14672	ADAM10	80.09%	97.50%

Plants that contains it

• Veratrum grandiflorum

Cross-Links

• PubChem: 162884082
• LOTUS: LTS0234626
• wikiData: Q104949025