altersolanol K

Details

• Internal ID: a3e9720d-6bd2-4c24-9dc5-56c2d913cc54
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (1R,2R,3R,4aS,9aR,10R)-1,2,3,5,10-pentahydroxy-7-methoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one
• SMILES (Canonical): CC1(C(CC2C(C1O)C(=O)C3=C(C2O)C(=CC(=C3)OC)O)O)O
• SMILES (Isomeric): C[C@]1([C@@H](C[C@H]2[C@H]([C@H]1O)C(=O)C3=C([C@@H]2O)C(=CC(=C3)OC)O)O)O
• InChI: InChI=1S/C16H20O7/c1-16(22)10(18)5-8-12(15(16)21)14(20)7-3-6(23-2)4-9(17)11(7)13(8)19/h3-4,8,10,12-13,15,17-19,21-22H,5H2,1-2H3/t8-,10+,12-,13+,15+,16+/m0/s1
• InChI Key: WCDSEXBCUGEBMO-YFVPKAEFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₇
• Molecular Weight: 324.32 g/mol
• Exact Mass: 324.12090297 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -1.10

Synonyms

• SCHEMBL904367
• CHEMBL552249

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	96.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.88%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.37%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.93%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.40%	99.15%
CHEMBL2581	P07339	Cathepsin D	88.59%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.93%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.80%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.21%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.59%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.44%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.46%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.86%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.72%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.69%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.36%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.24%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.79%	94.45%
CHEMBL2535	P11166	Glucose transporter	81.47%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.97%	94.42%

Plants that contains it

• Mentha pulegium

Cross-Links

• PubChem: 42639665
• LOTUS: LTS0077166
• wikiData: Q77371500