Albopilosin J

Details

• Internal ID: 819dd4f1-1cf5-43c4-8e19-78b03c5d749f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
• SMILES (Canonical): CC1C2C(CC3C4(CCCC(C4CC(C3(C2O)C1=O)O)(C)COC5C(C(C(C(O5)CO)O)O)O)C)O
• SMILES (Isomeric): C[C@@H]1[C@@H]2[C@H](C[C@H]3[C@@]4(CCC[C@]([C@H]4C[C@H]([C@]3([C@@H]2O)C1=O)O)(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O
• InChI: InChI=1S/C26H42O10/c1-11-17-12(28)7-15-25(3)6-4-5-24(2,14(25)8-16(29)26(15,21(11)33)22(17)34)10-35-23-20(32)19(31)18(30)13(9-27)36-23/h11-20,22-23,27-32,34H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,16-,17-,18-,19+,20-,22-,23-,24-,25-,26+/m1/s1
• InChI Key: JQJBEHOGHZETSG-IWHWUFCXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂O₁₀
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.27779753 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: -0.50

Synonyms

• (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)tetracyclo(11.2.1.01,10.04,9)hexadecan-15-one
• (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
• RefChem:110582
• 871566-45-9
• CHEMBL463147

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.68%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.48%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.47%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.81%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.01%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.31%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.09%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.91%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.65%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.92%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.67%	92.50%
CHEMBL220	P22303	Acetylcholinesterase	83.49%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	83.25%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.21%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.11%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.92%	95.83%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.29%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.13%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.73%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.72%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.24%	93.04%

Plants that contains it

• Isodon albopilosus

Cross-Links

• PubChem: 11720463
• LOTUS: LTS0085550
• wikiData: Q105133508