Ampelanol

Details

• Internal ID: 34f7a0bf-b97f-47fc-8715-32e792b692b5
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (1S,2R,3S,4R,4aS,9aR,10R)-1,2,3,4,8,10-hexahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
• SMILES (Canonical): CC1(C(C2C(C(C1O)O)C(=O)C3=C(C2O)C=C(C=C3O)OC)O)O
• SMILES (Isomeric): C[C@@]1([C@@H]([C@H]2[C@H]([C@@H]([C@H]1O)O)C(=O)C3=C([C@@H]2O)C=C(C=C3O)OC)O)O
• InChI: InChI=1S/C16H20O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,9-11,13-15,17-18,20-23H,1-2H3/t9-,10-,11-,13-,14+,15+,16-/m0/s1
• InChI Key: WYVKBAUSAOYEHR-DQJRHUNDSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₈
• Molecular Weight: 340.32 g/mol
• Exact Mass: 340.11581759 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: -1.50

Synonyms

• CHEMBL2011666

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	98.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.75%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.61%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.52%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.51%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.26%	99.15%
CHEMBL2581	P07339	Cathepsin D	89.01%	98.95%
CHEMBL2535	P11166	Glucose transporter	88.78%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.19%	91.07%
CHEMBL4208	P20618	Proteasome component C5	83.93%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.37%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.68%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.27%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.03%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.92%	99.23%

Plants that contains it

• Urospermum picroides

Cross-Links

• PubChem: 24882470
• LOTUS: LTS0205427
• wikiData: Q75070238