Alternaphenol D

Details

• Internal ID: cd359ec0-765a-4c94-9fcf-0d5b8128f649
• Taxonomy: Organoheterocyclic compounds > Coumarans > 1-phenylcoumarans
• IUPAC Name: 3-(2,6-dihydroxy-4-methylphenyl)-5,7-dihydroxy-3H-1-benzofuran-2-one
• InChI: InChI=1S/C15H12O6/c1-6-2-9(17)13(10(18)3-6)12-8-4-7(16)5-11(19)14(8)21-15(12)20/h2-5,12,16-19H,1H3
• InChI Key: JNPLJDOXWAOAQC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₆
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.06338810 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9795	97.95%
Caco-2	+	0.6189	61.89%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6704	67.04%
OATP2B1 inhibitior	-	0.6938	69.38%
OATP1B1 inhibitior	+	0.9322	93.22%
OATP1B3 inhibitior	-	0.4345	43.45%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5156	51.56%
P-glycoprotein inhibitior	-	0.8566	85.66%
P-glycoprotein substrate	-	0.9465	94.65%
CYP3A4 substrate	-	0.5373	53.73%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.8095	80.95%
CYP3A4 inhibition	-	0.5149	51.49%
CYP2C9 inhibition	+	0.8122	81.22%
CYP2C19 inhibition	-	0.5708	57.08%
CYP2D6 inhibition	-	0.9219	92.19%
CYP1A2 inhibition	+	0.7382	73.82%
CYP2C8 inhibition	-	0.8023	80.23%
CYP inhibitory promiscuity	+	0.7654	76.54%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4540	45.40%
Eye corrosion	-	0.9911	99.11%
Eye irritation	+	0.8817	88.17%
Skin irritation	-	0.5221	52.21%
Skin corrosion	-	0.9301	93.01%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6603	66.03%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8310	83.10%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7240	72.40%
Acute Oral Toxicity (c)	III	0.5497	54.97%
Estrogen receptor binding	+	0.8498	84.98%
Androgen receptor binding	+	0.6119	61.19%
Thyroid receptor binding	-	0.5178	51.78%
Glucocorticoid receptor binding	+	0.6369	63.69%
Aromatase binding	+	0.6409	64.09%
PPAR gamma	+	0.7118	71.18%
Honey bee toxicity	-	0.9061	90.61%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9790	97.90%

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	95.53%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.75%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.77%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.67%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	84.19%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.91%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	82.90%	91.49%
CHEMBL4581	P52732	Kinesin-like protein 1	81.73%	93.18%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.66%	90.93%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.20%	96.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.14%	90.71%
CHEMBL4530	P00488	Coagulation factor XIII	80.67%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.44%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.10%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132608727
• LOTUS: LTS0253679
• wikiData: Q104169705