Butyrospermol

Details

• Internal ID: 61fb647e-0fb5-48c8-95a7-bba93f4bb586
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 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-ol
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
• SMILES (Isomeric): CC(CCC=C(C)C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
• InChI: InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3
• InChI Key: DICCPNLDOZNSML-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.386166214 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 9.20

Synonyms

• 3beta-Tirucalla-7,24-dien-3-ol
• 472-28-6
• CHEBI:175449
• 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-ol

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	96.01%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.90%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.17%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.12%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.24%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.19%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.80%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.34%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.64%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.31%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	85.07%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	83.33%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.45%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.20%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.97%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.96%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.41%	90.71%

Plants that contains it

• Arabidopsis thaliana
• Euphorbia guyoniana
• Euphorbia kansui
• Euphorbia oxyphylla
• Euphorbia plumerioides
• Euphorbia rigida
• Euphorbia tithymaloides
• Garcinia cymosa
• Ixeris chinensis
• Maclura pomifera
• Picris hieracioides
• Tovomita brasiliensis

Cross-Links

• PubChem: 12302181
• LOTUS: LTS0213780
• wikiData: Q104981124