Desmethylaltenusin

Details

• Internal ID: 7485c1ff-8cde-43a2-aafc-a56901b6b283
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 2-(4,5-dihydroxy-2-methylphenyl)-4,6-dihydroxybenzoic acid
• SMILES (Canonical): CC1=CC(=C(C=C1C2=C(C(=CC(=C2)O)O)C(=O)O)O)O
• SMILES (Isomeric): CC1=CC(=C(C=C1C2=C(C(=CC(=C2)O)O)C(=O)O)O)O
• InChI: InChI=1S/C14H12O6/c1-6-2-10(16)11(17)5-8(6)9-3-7(15)4-12(18)13(9)14(19)20/h2-5,15-18H,1H3,(H,19,20)
• InChI Key: LACFACJZTLCIGY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₆
• Molecular Weight: 276.24 g/mol
• Exact Mass: 276.06338810 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

• CHEMBL483532
• BDBM50479263

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9460	94.60%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8367	83.67%
OATP2B1 inhibitior	-	0.6712	67.12%
OATP1B1 inhibitior	+	0.9455	94.55%
OATP1B3 inhibitior	+	0.9050	90.50%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6972	69.72%
P-glycoprotein inhibitior	-	0.9528	95.28%
P-glycoprotein substrate	-	0.9674	96.74%
CYP3A4 substrate	-	0.6292	62.92%
CYP2C9 substrate	-	0.6379	63.79%
CYP2D6 substrate	-	0.9044	90.44%
CYP3A4 inhibition	-	0.8072	80.72%
CYP2C9 inhibition	-	0.5518	55.18%
CYP2C19 inhibition	-	0.9488	94.88%
CYP2D6 inhibition	-	0.9639	96.39%
CYP1A2 inhibition	-	0.6471	64.71%
CYP2C8 inhibition	-	0.7061	70.61%
CYP inhibitory promiscuity	-	0.6922	69.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7634	76.34%
Carcinogenicity (trinary)	Non-required	0.7078	70.78%
Eye corrosion	-	0.9910	99.10%
Eye irritation	+	0.9728	97.28%
Skin irritation	+	0.5171	51.71%
Skin corrosion	-	0.7211	72.11%
Ames mutagenesis	-	0.6408	64.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.7977	79.77%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.5519	55.19%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6526	65.26%
Acute Oral Toxicity (c)	III	0.6717	67.17%
Estrogen receptor binding	+	0.7718	77.18%
Androgen receptor binding	+	0.6023	60.23%
Thyroid receptor binding	-	0.5163	51.63%
Glucocorticoid receptor binding	+	0.8239	82.39%
Aromatase binding	-	0.7001	70.01%
PPAR gamma	+	0.6580	65.80%
Honey bee toxicity	-	0.9671	96.71%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9881	98.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.76%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.67%	95.56%
CHEMBL3194	P02766	Transthyretin	88.23%	90.71%
CHEMBL4208	P20618	Proteasome component C5	87.70%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.59%	99.15%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.03%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	84.59%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.46%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.90%	91.11%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.71%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.12%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.22%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.93%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24900160
• LOTUS: LTS0029745
• wikiData: Q77421861