[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5,6-dihydroxy-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: 03166397-9fc9-4f26-aa8e-e22cddd5ba1d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5,6-dihydroxy-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)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(OC5)(C(C)(C)O)O)O)C)C
• InChI: InChI=1S/C32H48O7/c1-18(33)39-26-16-23-27(2,3)24(34)12-14-30(23,7)22-11-13-29(6)20(9-10-21(29)31(22,26)8)19-15-25(35)32(37,38-17-19)28(4,5)36/h10,12,14,19-20,22-23,25-26,35-37H,9,11,13,15-17H2,1-8H3/t19-,20+,22-,23+,25-,26-,29+,30-,31+,32?/m1/s1
• InChI Key: QMPWWBJWTUYRPO-HCEUJBAUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₇
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.34000387 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 4.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.89%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.10%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.40%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.93%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.91%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.18%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.73%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.57%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.27%	97.09%
CHEMBL5028	O14672	ADAM10	88.47%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.44%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	87.68%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.78%	97.28%
CHEMBL2581	P07339	Cathepsin D	85.76%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.49%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.37%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.93%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.08%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.90%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.02%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.95%	94.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.37%	94.00%

Plants that contains it

• Azadirachta indica
• Liatris spicata

Cross-Links

• PubChem: 49864005
• NPASS: NPC255017
• ChEMBL: CHEMBL1214756