[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-acetyloxy-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2R)-2-methylbutanoate

Details

• Internal ID: 6db8267f-f232-49ba-9b52-5b4bb4f37f9d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-acetyloxy-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)O)CO)(C)C)OC(=O)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)O)CO)(C)C)OC(=O)C
• InChI: InChI=1S/C37H60O8/c1-11-20(2)31(43)45-30-29(44-21(3)39)32(4,5)18-23-22-12-13-25-34(8)16-15-26(40)33(6,7)24(34)14-17-35(25,9)36(22,10)27(41)28(42)37(23,30)19-38/h12,20,23-30,38,40-42H,11,13-19H2,1-10H3/t20-,23+,24+,25-,26+,27+,28-,29+,30+,34+,35-,36+,37+/m1/s1
• InChI Key: IWZFBAVAFRGYNH-FZLILWDNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀O₈
• Molecular Weight: 632.90 g/mol
• Exact Mass: 632.42881887 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 6.20

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	98.09%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.83%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.63%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.54%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.17%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.19%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.81%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	88.59%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.16%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.27%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.94%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.67%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	86.39%	98.03%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	85.50%	91.65%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.77%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.75%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	83.83%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.52%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.30%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.03%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.95%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.23%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.35%	97.21%
CHEMBL5028	O14672	ADAM10	81.21%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.18%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.80%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.30%	91.07%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.21%	96.21%

Plants that contains it

• Barringtonia racemosa

Cross-Links

• PubChem: 162885195
• LOTUS: LTS0072810
• wikiData: Q105121979