35-O-Phenylacetyl bacteriohopanetetrol triacetate

Details

• Internal ID: 25c6f8e9-dde1-4cd6-a3ff-1b225701349d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids
• IUPAC Name: [(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctyl] 2-phenylacetate
• InChI: InChI=1S/C49H74O8/c1-31(17-18-38(55-32(2)50)44(57-34(4)52)39(56-33(3)51)30-54-43(53)29-35-15-12-11-13-16-35)36-21-26-46(7)37(36)22-27-48(9)41(46)19-20-42-47(8)25-14-24-45(5,6)40(47)23-28-49(42,48)10/h11-13,15-16,31,36-42,44H,14,17-30H2,1-10H3/t31-,36-,37+,38-,39+,40+,41-,42-,44-,46+,47+,48-,49-/m1/s1
• InChI Key: PNPDJAKSSVKOSU-JVENDZPQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₄O₈
• Molecular Weight: 791.10 g/mol
• Exact Mass: 790.53836931 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 13.00

Synonyms

• [(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctyl] 2-phenylacetate
• ((2S,3R,4R,7R)-7-((3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta(a)chrysen-3-yl)-2,3,4-triacetyloxyoctyl) 2-phenylacetate
• (2S,3R,4R,7R)-2,3,4-Tris(acetyloxy)-7-((1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo(11.8.0.0,.0,.0,)henicosan-6-yl)octyl 2-phenylacetic acid
• (2S,3R,4R,7R)-2,3,4-Tris(acetyloxy)-7-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0,.0,.0,]henicosan-6-yl]octyl 2-phenylacetic acid
• RefChem:95541
• 35-O-Phenylacetyl bacteriohopanetetrol triacetic acid
• CHEBI:203043

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
CHEMBL221	P23219	Cyclooxygenase-1	99.46%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.67%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.10%	94.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.19%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.01%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.90%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.66%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.86%	95.56%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.91%	85.31%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.50%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.25%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.25%	94.08%
CHEMBL5028	O14672	ADAM10	88.13%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.82%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.47%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.41%	100.00%
CHEMBL3524	P56524	Histone deacetylase 4	82.97%	92.97%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.69%	92.67%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.35%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.18%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584742
• LOTUS: LTS0121626
• wikiData: Q77375005