[(2R,3R,4aR,6aR,6bS,8aR,11R,12R,12aR,14aR,14bR)-2,3-diacetyloxy-4-(acetyloxymethyl)-12-hydroxy-6a,6b,8a,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate

Details

• Internal ID: a566572b-3985-4b50-a5c2-c587cc3b2d9a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2R,3R,4aR,6aR,6bS,8aR,11R,12R,12aR,14aR,14bR)-2,3-diacetyloxy-4-(acetyloxymethyl)-12-hydroxy-6a,6b,8a,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C)C)C2C1(C)O)C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C)C)[C@@H]2[C@]1(C)O)C)C
• InChI: InChI=1S/C38H58O9/c1-22-13-15-33(6)17-18-35(8)27(31(33)37(22,10)43)11-12-29-34(7)19-28(46-25(4)41)32(47-26(5)42)38(20-44-23(2)39,21-45-24(3)40)30(34)14-16-36(29,35)9/h11,22,28-32,43H,12-21H2,1-10H3/t22-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-/m1/s1
• InChI Key: MWTMFRDDMNGKJJ-FTSPISAHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₉
• Molecular Weight: 658.90 g/mol
• Exact Mass: 658.40808342 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 6.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.88%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.14%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.36%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.30%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.95%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.24%	90.17%
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.40%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.66%	93.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.11%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.08%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.96%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.76%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.20%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.64%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.52%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.03%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.54%	91.07%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.09%	91.65%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.01%	97.28%

Plants that contains it

• Rudgea viburnoides

Cross-Links

• PubChem: 162851148
• LOTUS: LTS0081956
• wikiData: Q105173801