[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate

Details

• Internal ID: f9b4b2a9-830c-450a-8784-fd78e0fdb410
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate
• SMILES (Canonical): CC(C)C(=O)NC1CCC23CC24CCC5(C(C(CC5(C4C=CC3C1(C)CO)C)OC(=O)C6=CC=CC=C6)C(C)N(C)C)C
• SMILES (Isomeric): C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)NC(=O)C(C)C)C)C)OC(=O)C6=CC=CC=C6)N(C)C
• InChI: InChI=1S/C37H54N2O4/c1-23(2)31(41)38-29-16-17-36-21-37(36)19-18-34(5)30(24(3)39(7)8)26(43-32(42)25-12-10-9-11-13-25)20-35(34,6)28(37)15-14-27(36)33(29,4)22-40/h9-15,23-24,26-30,40H,16-22H2,1-8H3,(H,38,41)/t24-,26+,27-,28-,29-,30-,33-,34+,35-,36+,37-/m0/s1
• InChI Key: UNALXIWYSATRFG-XTDKSSFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₄N₂O₄
• Molecular Weight: 590.80 g/mol
• Exact Mass: 590.40835821 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 7.60

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
CHEMBL221	P23219	Cyclooxygenase-1	97.82%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.90%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.79%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.74%	97.09%
CHEMBL204	P00734	Thrombin	89.64%	96.01%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.61%	96.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.11%	94.62%
CHEMBL5028	O14672	ADAM10	86.85%	97.50%
CHEMBL4040	P28482	MAP kinase ERK2	85.96%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.96%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.64%	98.75%
CHEMBL2535	P11166	Glucose transporter	83.67%	98.75%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.59%	95.83%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.09%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.77%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.03%	95.89%
CHEMBL3837	P07711	Cathepsin L	81.23%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.34%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.27%	97.14%

Plants that contains it

• Buxus microphylla

Cross-Links

• PubChem: 25242814
• LOTUS: LTS0217699
• wikiData: Q105275867