[(1S,2S,6S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18R,19S,22R,23S,25R)-16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate

Details

• Internal ID: 23df5294-143b-4c4c-b240-811c863be230
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
• IUPAC Name: [(1S,2S,6S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18R,19S,22R,23S,25R)-16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)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@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O
• InChI: InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26+,27+,28-,29-,30+,31-,32-,33-,36-,37-,38+,39+,40-,41+/m0/s1
• InChI Key: HYTGGNIMZXFORS-QOHCVCCNSA-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: 2.10

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	99.95%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.16%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.57%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.22%	85.14%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	97.54%	89.05%
CHEMBL2581	P07339	Cathepsin D	95.10%	98.95%
CHEMBL1914	P06276	Butyrylcholinesterase	94.34%	95.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	92.09%	87.16%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.91%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.50%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.29%	96.47%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	91.20%	95.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.01%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	90.68%	82.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.58%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.17%	94.45%
CHEMBL3922	P50579	Methionine aminopeptidase 2	90.16%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.81%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.69%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	89.07%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.35%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.70%	93.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.22%	89.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.71%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.23%	92.50%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.16%	94.78%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	86.16%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	86.16%	98.03%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.50%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.89%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.73%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.64%	96.90%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.40%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.34%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.14%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.89%	89.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.72%	94.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.60%	97.29%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.23%	93.04%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.84%	98.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.78%	92.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.70%	91.11%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.67%	99.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.42%	95.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.38%	95.71%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.36%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.28%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.19%	93.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.00%	97.31%

Plants that contains it

• Veratrum nigrum

Cross-Links

• PubChem: 162916728
• LOTUS: LTS0081397
• wikiData: Q105035467