Butyrospermol acetate

Details

• Internal ID: bbf330e5-19cc-4b21-a0eb-7136d5a9b5cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(5R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C
• SMILES (Isomeric): CC(CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3C2=CC[C@@H]4C3(CCC(C4(C)C)OC(=O)C)C)C)C
• InChI: InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,13,22,24-25,27-28H,10,12,14-20H2,1-9H3/t22?,24-,25?,27-,28?,30?,31-,32+/m0/s1
• InChI Key: LJPRHQWBGLMFJJ-XBUARUJWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.80

Synonyms

• LJPRHQWBGLMFJJ-XBUARUJWSA-N
• [(5R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.91%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.31%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.64%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.75%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.19%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.33%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	87.32%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.68%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.20%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.84%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.45%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.06%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.01%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.68%	92.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.61%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.35%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.77%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.61%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.31%	91.07%

Plants that contains it

• Broussonetia papyrifera
• Buddleja officinalis
• Euphorbia oxyphylla
• Ixeris chinensis
• Maclura cochinchinensis
• Maclura pomifera
• Picris hieracioides

Cross-Links

• PubChem: 6427349
• LOTUS: LTS0088921
• wikiData: Q104403120