[(1S,2S,6R,9S,10R,11S,12S,13S,14R,15R,16R,18R,19R,22S,23R,25S)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2S)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate

Details

• Internal ID: 0b173574-d5ae-4e38-818e-90ea29e02740
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
• IUPAC Name: [(1S,2S,6R,9S,10R,11S,12S,13S,14R,15R,16R,18R,19R,22S,23R,25S)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2S)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S,3S)-2,3-dihydroxy-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)O)O)O)C)O)O)O
• SMILES (Isomeric): CC[C@H](C)C(=O)O[C@H]1[C@H]([C@@H]2[C@@H](CN3C[C@@H](CC[C@H]3[C@]2(C)O)C)[C@H]4[C@]1([C@H]5[C@@H](C[C@@H]6[C@@]7([C@@]5(C4)O[C@]6([C@H](CC7)OC(=O)[C@](C)([C@H](C)O)O)O)C)O)O)O
• InChI: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+,28+,29+,32-,33+,34+,35+,36-,37-/m1/s1
• InChI Key: LWSPRPDSPCBAKK-VYWKPFSRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₉NO₁₂
• Molecular Weight: 709.90 g/mol
• Exact Mass: 709.40372632 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: 0.80

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	99.97%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.32%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.26%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.11%	96.77%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	96.66%	89.05%
CHEMBL2581	P07339	Cathepsin D	96.18%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.51%	97.14%
CHEMBL299	P17252	Protein kinase C alpha	93.72%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	93.26%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	92.95%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	92.18%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.94%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.21%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.91%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.32%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.28%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.24%	86.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	90.02%	82.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.60%	95.36%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.46%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.45%	98.05%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.38%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.71%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.71%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.64%	89.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	87.19%	99.17%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.55%	91.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.41%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.37%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.18%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.15%	97.28%
CHEMBL5255	O00206	Toll-like receptor 4	86.04%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.45%	96.90%
CHEMBL204	P00734	Thrombin	85.06%	96.01%
CHEMBL1871	P10275	Androgen Receptor	83.75%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.61%	95.89%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.25%	95.27%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.19%	95.71%
CHEMBL3045	P05771	Protein kinase C beta	82.99%	97.63%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.89%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.67%	91.07%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	82.61%	88.81%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.19%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.17%	95.50%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.09%	97.31%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.65%	99.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.42%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.85%	94.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.80%	92.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.15%	91.11%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.13%	90.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.10%	98.75%

Plants that contains it

• Veratrum lobelianum

Cross-Links

• PubChem: 162912691
• LOTUS: LTS0140848
• wikiData: Q105158569