[(2S,3R,5S,9R,10R,13R,14S,17S)-2-acetyloxy-17-[(2R,3R)-3-acetyloxy-4-[(2R,3S,4S)-2,4-dimethyl-5-oxooxolan-3-yl]-2-hydroxybutan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: debf1944-684e-472b-852d-bebfdaa952da
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2S,3R,5S,9R,10R,13R,14S,17S)-2-acetyloxy-17-[(2R,3R)-3-acetyloxy-4-[(2R,3S,4S)-2,4-dimethyl-5-oxooxolan-3-yl]-2-hydroxybutan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)OC(=O)C)OC(=O)C)C)C)O)O)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@@H]5[C@@]4(C[C@@H]([C@@H](C5)OC(=O)C)OC(=O)C)C)C)O)O)OC(=O)C
• InChI: InChI=1S/C35H50O11/c1-17-22(18(2)43-31(17)40)13-30(46-21(5)38)34(8,41)29-10-12-35(42)24-14-26(39)25-15-27(44-19(3)36)28(45-20(4)37)16-32(25,6)23(24)9-11-33(29,35)7/h14,17-18,22-23,25,27-30,41-42H,9-13,15-16H2,1-8H3/t17-,18+,22-,23-,25+,27+,28-,29-,30+,32+,33+,34+,35+/m0/s1
• InChI Key: KELLSCRUBKTFHD-PHZTUGPOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₀O₁₁
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.33531241 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 2.70

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	99.16%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.20%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.81%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.48%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.64%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.53%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.44%	91.07%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.39%	96.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	91.49%	97.28%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	91.09%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.98%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.31%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.29%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.80%	94.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.24%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.41%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.18%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.64%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.92%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.67%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.91%	96.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.86%	93.56%
CHEMBL5028	O14672	ADAM10	80.43%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.37%	89.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.07%	92.50%

Plants that contains it

• Cyathula capitata

Cross-Links

• PubChem: 162964745
• LOTUS: LTS0225944
• wikiData: Q105140020