(1R,2S,4R,5'S,6R,7S,8R,9S,12S,13R,16R,18S,19S)-16-amino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-ol

Details

• Internal ID: f19ea530-06ea-42aa-92b8-51b181b154da
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,4R,5'S,6R,7S,8R,9S,12S,13R,16R,18S,19S)-16-amino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-ol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)N)C)O)C)C)OC1
• SMILES (Isomeric): C[C@H]1CC[C@@]2([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@H](C6)N)C)O)C)C)OC1
• InChI: InChI=1S/C27H45NO3/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,29H,5-14,28H2,1-4H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,24-,25+,26-,27+/m0/s1
• InChI Key: YQYXKZJKLISVTR-WTNDQWCESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₅NO₃
• Molecular Weight: 431.70 g/mol
• Exact Mass: 431.33994430 g/mol
• Topological Polar Surface Area (TPSA): 64.70 Ų
• XlogP: 4.90

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
CHEMBL3137262	O60341	LSD1/CoREST complex	97.78%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.80%	96.09%
CHEMBL204	P00734	Thrombin	96.52%	96.01%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	94.37%	97.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.70%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.92%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.94%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.77%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.47%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	89.15%	90.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.12%	95.58%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.92%	96.61%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.31%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.15%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.24%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	84.70%	95.93%
CHEMBL1871	P10275	Androgen Receptor	84.61%	96.43%
CHEMBL233	P35372	Mu opioid receptor	84.37%	97.93%
CHEMBL236	P41143	Delta opioid receptor	83.98%	99.35%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.94%	97.28%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.10%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.91%	96.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.62%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.50%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.09%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.92%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	81.44%	95.38%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.23%	88.81%
CHEMBL237	P41145	Kappa opioid receptor	80.04%	98.10%

Plants that contains it

• Solanum asperolanatum

Cross-Links

• PubChem: 162946143
• LOTUS: LTS0055772
• wikiData: Q105352660