[6-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Details

• Internal ID: b81ac159-b5e6-4f6d-bbb2-85dd6796f313
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [6-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=C)C(CCC(C)(C1CCC2(C1CCC3C2(CCC4C3(C(C(C(C4(C)C)OC5C(C(C(C(O5)COC(=O)C)O)O)O)O)O)C)C)C)O)O
• SMILES (Isomeric): CC(=C)C(CCC(C)(C1CCC2(C1CCC3C2(CCC4C3(C(C(C(C4(C)C)OC5C(C(C(C(O5)COC(=O)C)O)O)O)O)O)C)C)C)O)O
• InChI: InChI=1S/C38H64O11/c1-19(2)23(40)13-17-37(8,46)22-12-15-35(6)21(22)10-11-26-36(35,7)16-14-25-34(4,5)32(30(44)31(45)38(25,26)9)49-33-29(43)28(42)27(41)24(48-33)18-47-20(3)39/h21-33,40-46H,1,10-18H2,2-9H3
• InChI Key: AKUSREPTEAYSBY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₄O₁₁
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.44486285 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 4.00

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	99.85%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.87%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.50%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.38%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.78%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.39%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.37%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.89%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.25%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.94%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.36%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.63%	85.31%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.98%	93.04%
CHEMBL3401	O75469	Pregnane X receptor	85.95%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.11%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.92%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.80%	96.95%
CHEMBL5028	O14672	ADAM10	81.99%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.78%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.72%	95.71%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.01%	82.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.73%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.23%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.02%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	80.01%	91.19%

Plants that contains it

• Rhoiptelea chiliantha

Cross-Links

• PubChem: 85286543
• LOTUS: LTS0188735
• wikiData: Q104913861