(1R,2S,3S,4R,5'R,6R,8S,9R,12S,13S,16S,18S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,16-diol

Details

• Internal ID: 0c24f557-a1b7-4f7a-a8cd-b1a9bc99d516
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,3S,4R,5'R,6R,8S,9R,12S,13S,16S,18S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,16-diol
• SMILES (Canonical): CC1CCC2(CC3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)O)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(C[C@@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)O)OC1
• InChI: InChI=1S/C26H42O4/c1-15-6-11-26(29-14-15)13-20-23(30-26)22(28)21-18-5-4-16-12-17(27)7-9-24(16,2)19(18)8-10-25(20,21)3/h15-23,27-28H,4-14H2,1-3H3/t15-,16+,17+,18-,19+,20-,21-,22+,23-,24+,25-,26-/m1/s1
• InChI Key: PJBFBXXRUPKPJC-PZMKKPJZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂O₄
• Molecular Weight: 418.60 g/mol
• Exact Mass: 418.30830982 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 5.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.50%	96.09%
CHEMBL204	P00734	Thrombin	94.72%	96.01%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.36%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.30%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	91.50%	98.10%
CHEMBL259	P32245	Melanocortin receptor 4	89.39%	95.38%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.79%	89.05%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.74%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.50%	96.77%
CHEMBL1871	P10275	Androgen Receptor	87.29%	96.43%
CHEMBL1914	P06276	Butyrylcholinesterase	86.97%	95.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.00%	97.31%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.34%	93.10%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.08%	98.46%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.67%	89.00%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	84.67%	88.81%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.47%	95.58%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.94%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.22%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.57%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.73%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.58%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.06%	95.93%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.67%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.00%	95.50%

Plants that contains it

• Digitalis lanata

Cross-Links

• PubChem: 162972900
• LOTUS: LTS0088351
• wikiData: Q105209856