[(3S,8S,9S,10R,13S,14S,16R,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

Details

• Internal ID: bf4fe423-3e05-4742-bff4-c9c6f63174bf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes
• IUPAC Name: [(3S,8S,9S,10R,13S,14S,16R,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
• SMILES (Canonical): CC1CN=C(CC1=O)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1CN=C(CC1=O)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC(=O)C
• InChI: InChI=1S/C29H43NO4/c1-16-15-30-24(14-25(16)33)17(2)27-26(34-18(3)31)13-23-21-7-6-19-12-20(32)8-10-28(19,4)22(21)9-11-29(23,27)5/h6,16-17,20-23,26-27,32H,7-15H2,1-5H3/t16-,17-,20+,21-,22+,23+,26-,27+,28+,29+/m1/s1
• InChI Key: YEZADMVRJKFTLM-AXWFDIKRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₃NO₄
• Molecular Weight: 469.70 g/mol
• Exact Mass: 469.31920885 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.50

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	98.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.28%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.10%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.12%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.10%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.49%	94.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.23%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.49%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.39%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.61%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	85.03%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.02%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.78%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.37%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	82.94%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.76%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.46%	90.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.26%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.69%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.53%	89.05%
CHEMBL5028	O14672	ADAM10	80.51%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.46%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.11%	95.89%

Plants that contains it

• Veratrum lobelianum

Cross-Links

• PubChem: 21769919
• LOTUS: LTS0119161
• wikiData: Q105347459