3-[[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid

Details

• Internal ID: 7ff37fe3-1a75-40f1-a4f7-b1389f05b2f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3-[[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
• SMILES (Canonical): CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC(=O)CC(=O)O)C)C)OC(=O)C)C)O)O
• SMILES (Isomeric): CC(=C)[C@@H](CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)CC(=O)O)C)C)OC(=O)C)C)O)O
• InChI: InChI=1S/C35H56O8/c1-20(2)23(37)11-17-35(9,41)22-10-15-34(8)30(22)24(42-21(3)36)18-26-32(6)14-13-27(43-29(40)19-28(38)39)31(4,5)25(32)12-16-33(26,34)7/h22-27,30,37,41H,1,10-19H2,2-9H3,(H,38,39)/t22-,23+,24+,25-,26+,27+,30-,32-,33+,34+,35-/m0/s1
• InChI Key: OPZZIOQITZJLAK-SAJAARKZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆O₈
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.39751874 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 7.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.90%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.12%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.62%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.80%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	93.19%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.60%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	91.01%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.06%	100.00%
CHEMBL5028	O14672	ADAM10	86.36%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.00%	96.38%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.45%	94.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.36%	89.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.97%	82.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.95%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.52%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.29%	94.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.15%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.13%	96.47%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.73%	94.08%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.79%	94.97%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.67%	95.58%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.64%	85.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.10%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.38%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.22%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.18%	91.07%

Plants that contains it

• Betula pendula

Cross-Links

• PubChem: 102586049
• LOTUS: LTS0087196
• wikiData: Q105196670