4alpha,9-Epoxycevane-3beta,4,7alpha,14,15alpha,16beta,20-heptol 7-acetate 3-[(2S,3R)-3-acetoxy-2-hydroxy-2-methylbutanoate]15-[(R)-2-methylbutanoate]

Details

• Internal ID: e5510d50-07c1-49e8-8277-80cadd40499b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
• IUPAC Name: [16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(C(C)OC(=O)C)O)O)C)OC(=O)C)O)O
• SMILES (Isomeric): CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(C(C)OC(=O)C)O)O)C)OC(=O)C)O)O
• InChI: InChI=1S/C41H63NO14/c1-10-20(3)34(46)55-33-31(45)30-24(18-42-17-19(2)11-12-28(42)38(30,9)49)25-16-39-32(40(25,33)50)26(53-23(6)44)15-27-36(39,7)14-13-29(41(27,51)56-39)54-35(47)37(8,48)21(4)52-22(5)43/h19-21,24-33,45,48-51H,10-18H2,1-9H3
• InChI Key: KBGNYIWYDYVUFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₃NO₁₄
• Molecular Weight: 793.90 g/mol
• Exact Mass: 793.42485568 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 2.00

Synonyms

• 465-75-8

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	99.89%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.48%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.55%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.25%	96.77%
CHEMBL3922	P50579	Methionine aminopeptidase 2	93.83%	97.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.66%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	93.62%	95.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.33%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.99%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.67%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.61%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.15%	97.14%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	91.55%	95.36%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	91.26%	99.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.91%	82.69%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.27%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	89.26%	97.79%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	89.18%	82.50%
CHEMBL299	P17252	Protein kinase C alpha	89.15%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.91%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.84%	91.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.76%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.50%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.24%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.44%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.71%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.83%	97.50%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	85.83%	99.00%
CHEMBL259	P32245	Melanocortin receptor 4	85.80%	95.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.82%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	84.30%	92.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.54%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.99%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.89%	96.47%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.69%	95.27%
CHEMBL340	P08684	Cytochrome P450 3A4	82.46%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.28%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.22%	99.23%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.19%	98.75%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.93%	88.81%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.87%	97.29%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.63%	91.24%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.58%	94.00%
CHEMBL3045	P05771	Protein kinase C beta	81.29%	97.63%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.77%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.76%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.67%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.67%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.45%	94.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.03%	91.11%
CHEMBL204	P00734	Thrombin	80.01%	96.01%

Plants that contains it

• Veratrum album
• Veratrum lobelianum

Cross-Links

• PubChem: 3304506
• LOTUS: LTS0223236
• wikiData: Q105138196