3-Epiglochidiol diacetate

Details

• Internal ID: 6dadb93f-d5e0-493e-91e3-dc73979a5a92
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-11-acetyloxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)OC(=O)C)OC(=O)C)C)C)C
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)OC(=O)C)OC(=O)C)C)C)C
• InChI: InChI=1S/C34H54O4/c1-20(2)23-13-15-31(7)17-18-32(8)24(29(23)31)11-12-26-33(32,9)16-14-25-30(5,6)27(37-21(3)35)19-28(34(25,26)10)38-22(4)36/h23-29H,1,11-19H2,2-10H3/t23-,24+,25-,26-,27-,28+,29+,31+,32+,33+,34-/m0/s1
• InChI Key: PUJKRJBNTXQYSO-NIFDHWSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₄O₄
• Molecular Weight: 526.80 g/mol
• Exact Mass: 526.40221020 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 10.00

Synonyms

• 6587-37-7
• [(1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-11-acetyloxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
• 1H-Cyclopenta[a]chrysene,lup-20(29)-ene-1,3-diol deriv.
• AKOS032962458
• FS-8927
• Lup-20(30)-ene-1,3-diol, diacetate

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.34%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.03%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.06%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	91.89%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.65%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.78%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.69%	96.61%
CHEMBL2581	P07339	Cathepsin D	86.48%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.13%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.34%	95.58%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.15%	93.04%
CHEMBL3983	P33981	Dual specificity protein kinase TTK	84.47%	98.99%
CHEMBL259	P32245	Melanocortin receptor 4	83.89%	95.38%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.72%	96.38%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.14%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.51%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.04%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.00%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.00%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.99%	98.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.60%	86.33%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.97%	97.53%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.86%	92.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.28%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.22%	95.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.21%	82.50%

Plants that contains it

• Phyllanthus lanceolarius

Cross-Links

• PubChem: 21582884
• LOTUS: LTS0170808
• wikiData: Q105215124