[(5R,7R,8R,9R,10R,13S,17S)-17-[(3R,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

Details

• Internal ID: f84cfc8a-4388-4b2e-ac15-f14218e75be1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(5R,7R,8R,9R,10R,13S,17S)-17-[(3R,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(OC5)C(C)(C)O)O)C)C)(C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@H]5C[C@H]([C@@H](OC5)C(C)(C)O)O)C)C
• InChI: InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(35)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(34)27(37-17-19)29(4,5)36/h10,12,14,19-21,23-24,26-27,34,36H,9,11,13,15-17H2,1-8H3/t19-,20-,21+,23+,24-,26+,27+,30-,31+,32-/m0/s1
• InChI Key: XDSCBKRFIHUOTA-FKUFITTHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₆
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.34508925 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 5.30

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.24%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.08%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.90%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.73%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.54%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.46%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.32%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.09%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.59%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.27%	96.77%
CHEMBL5028	O14672	ADAM10	88.80%	97.50%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	87.68%	88.84%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.73%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.08%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	85.99%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.36%	97.28%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.14%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.86%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.33%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.10%	93.04%
CHEMBL1871	P10275	Androgen Receptor	81.76%	96.43%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.47%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.44%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.28%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.90%	94.08%

Plants that contains it

• Neobeguea mahafaliensis
• Toona sinensis

Cross-Links

• PubChem: 101289764
• LOTUS: LTS0146149
• wikiData: Q105326040