Arthropsatriol D

Details

• Internal ID: 95efff31-10dc-412e-acf5-c284945f1a31
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (2R,3S,4S)-2,4,7-trihydroxy-2,3-dimethyl-3,4-dihydronaphthalen-1-one
• InChI: InChI=1S/C12H14O4/c1-6-10(14)8-4-3-7(13)5-9(8)11(15)12(6,2)16/h3-6,10,13-14,16H,1-2H3/t6-,10-,12+/m0/s1
• InChI Key: PJAZMXDMTZUGJC-LTEOIEINSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.01
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	+	0.6462	64.62%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7523	75.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8324	83.24%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9307	93.07%
P-glycoprotein inhibitior	-	0.9686	96.86%
P-glycoprotein substrate	-	0.7306	73.06%
CYP3A4 substrate	+	0.5486	54.86%
CYP2C9 substrate	+	0.6008	60.08%
CYP2D6 substrate	-	0.8056	80.56%
CYP3A4 inhibition	-	0.5372	53.72%
CYP2C9 inhibition	+	0.5491	54.91%
CYP2C19 inhibition	-	0.7090	70.90%
CYP2D6 inhibition	-	0.7729	77.29%
CYP1A2 inhibition	+	0.8521	85.21%
CYP2C8 inhibition	-	0.8395	83.95%
CYP inhibitory promiscuity	-	0.5334	53.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6003	60.03%
Eye corrosion	-	0.9552	95.52%
Eye irritation	-	0.8547	85.47%
Skin irritation	+	0.6535	65.35%
Skin corrosion	-	0.7704	77.04%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7531	75.31%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5293	52.93%
Acute Oral Toxicity (c)	III	0.8306	83.06%
Estrogen receptor binding	-	0.6599	65.99%
Androgen receptor binding	-	0.6223	62.23%
Thyroid receptor binding	+	0.5232	52.32%
Glucocorticoid receptor binding	-	0.4948	49.48%
Aromatase binding	-	0.7137	71.37%
PPAR gamma	-	0.5288	52.88%
Honey bee toxicity	-	0.9050	90.50%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9470	94.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.03%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.97%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.05%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.98%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.66%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.57%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	85.74%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.34%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.17%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	80.05%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587810
• LOTUS: LTS0236527
• wikiData: Q77624508