(1R,2S,4R,5'S,6R,7R,8S,9S,12S,13S,15S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol

Details

• Internal ID: 0479b516-1486-461a-9be9-e0d796efb784
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,4R,5'S,6R,7R,8S,9S,12S,13S,15S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)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]4CC[C@H]6[C@@]5(C[C@@H]([C@H](C6)O)O)C)C)C)OC1
• InChI: InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20-,21-,22-,23+,24+,25-,26-,27+/m0/s1
• InChI Key: FWCXELAAYFYCSR-BFMDVUIRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₄
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.32395988 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 5.50

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	97.23%	96.09%
CHEMBL204	P00734	Thrombin	94.46%	96.01%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.29%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.17%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.87%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.17%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	89.91%	98.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.50%	96.38%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.73%	97.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.25%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.91%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.49%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	86.35%	95.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.03%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.75%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	84.94%	90.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.58%	95.58%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.90%	95.50%
CHEMBL259	P32245	Melanocortin receptor 4	83.79%	95.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.72%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	82.55%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.45%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.56%	96.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.44%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.99%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.92%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.67%	92.78%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.44%	97.86%
CHEMBL1871	P10275	Androgen Receptor	80.17%	96.43%

Plants that contains it

• Anemarrhena asphodeloides

Cross-Links

• PubChem: 162984354
• LOTUS: LTS0208463
• wikiData: Q105003115