[(4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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: bcdcd81f-e642-48a0-8334-024525acc9c4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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)OC1CC(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)O)CO)(C)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@H]1CC(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
• InChI: InChI=1S/C35H58O6/c1-10-20(2)29(40)41-26-18-30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)27(38)28(39)35(22,26)19-36/h11,20,22-28,36-39H,10,12-19H2,1-9H3/t20-,22+,23+,24-,25+,26+,27+,28-,32+,33-,34+,35-/m1/s1
• InChI Key: FDHSDGVDEVPEGH-UIIZSYBASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₈O₆
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.42333957 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 6.80

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.79%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.55%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.35%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.75%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.57%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.36%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.06%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.39%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.75%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.92%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.53%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.29%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.17%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.00%	94.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.91%	97.29%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.72%	91.07%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.63%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.82%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.57%	93.56%

Plants that contains it

• Pittosporum undulatum

Cross-Links

• PubChem: 162893762
• LOTUS: LTS0141966
• wikiData: Q104993598