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

Details

• Internal ID: 05af135c-d689-4cda-808f-9ea3e06ae41a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,4S,5'S,6R,8S,9S,12S,13S,16S,18S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
• SMILES (Canonical): CC1CCC2(CC3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)OC1
• SMILES (Isomeric): C[C@H]1CC[C@@]2(C[C@@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)OC1
• InChI: InChI=1S/C26H42O3/c1-16-6-11-26(28-15-16)14-22-23(29-26)13-21-19-5-4-17-12-18(27)7-9-24(17,2)20(19)8-10-25(21,22)3/h16-23,27H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21-,22+,23-,24-,25-,26+/m0/s1
• InChI Key: OEWYCDKCYLIWJV-MRJMAOBKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂O₃
• Molecular Weight: 402.60 g/mol
• Exact Mass: 402.31339520 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 6.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.78%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.65%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	92.36%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.19%	100.00%
CHEMBL204	P00734	Thrombin	91.04%	96.01%
CHEMBL238	Q01959	Dopamine transporter	90.07%	95.88%
CHEMBL259	P32245	Melanocortin receptor 4	89.74%	95.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.46%	97.25%
CHEMBL1871	P10275	Androgen Receptor	87.93%	96.43%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.87%	89.05%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.73%	97.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.15%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.89%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.28%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.74%	96.61%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.79%	98.99%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.60%	93.04%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.90%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.85%	95.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.71%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.51%	89.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.13%	92.78%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.27%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.26%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.19%	100.00%

Plants that contains it

• Digitalis lanata

Cross-Links

• PubChem: 163010624
• LOTUS: LTS0041746
• wikiData: Q105190621