(4S)-4,8-dihydroxy-5-methoxy-3,4-dihydro-2H-naphthalen-1-one

Details

• Internal ID: 64c9e8f0-e19d-4873-b70d-fabd71620271
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4S)-4,8-dihydroxy-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
• InChI: InChI=1S/C11H12O4/c1-15-9-5-4-7(13)10-6(12)2-3-8(14)11(9)10/h4-5,8,13-14H,2-3H2,1H3/t8-/m0/s1
• InChI Key: DEJCMSKVDRQNTM-QMMMGPOBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.6327	63.27%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8743	87.43%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9674	96.74%
OATP1B3 inhibitior	+	0.9717	97.17%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9321	93.21%
BSEP inhibitior	-	0.9291	92.91%
P-glycoprotein inhibitior	-	0.9600	96.00%
P-glycoprotein substrate	-	0.9314	93.14%
CYP3A4 substrate	-	0.5169	51.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7391	73.91%
CYP3A4 inhibition	-	0.6891	68.91%
CYP2C9 inhibition	-	0.7040	70.40%
CYP2C19 inhibition	+	0.7098	70.98%
CYP2D6 inhibition	-	0.8069	80.69%
CYP1A2 inhibition	+	0.9745	97.45%
CYP2C8 inhibition	-	0.8330	83.30%
CYP inhibitory promiscuity	-	0.7494	74.94%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8411	84.11%
Carcinogenicity (trinary)	Non-required	0.5200	52.00%
Eye corrosion	-	0.9738	97.38%
Eye irritation	+	0.7156	71.56%
Skin irritation	-	0.5737	57.37%
Skin corrosion	-	0.8970	89.70%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5989	59.89%
Micronuclear	-	0.5941	59.41%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8790	87.90%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5553	55.53%
Acute Oral Toxicity (c)	III	0.6451	64.51%
Estrogen receptor binding	-	0.4849	48.49%
Androgen receptor binding	+	0.5943	59.43%
Thyroid receptor binding	-	0.5983	59.83%
Glucocorticoid receptor binding	-	0.5632	56.32%
Aromatase binding	-	0.9321	93.21%
PPAR gamma	-	0.5693	56.93%
Honey bee toxicity	-	0.9230	92.30%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5549	55.49%
Fish aquatic toxicity	-	0.3869	38.69%

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	93.56%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.07%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.45%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.44%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.13%	92.94%
CHEMBL4208	P20618	Proteasome component C5	84.84%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.29%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.22%	99.23%

Plants that contains it

• Juglans mandshurica

Cross-Links

• PubChem: 101695570
• LOTUS: LTS0259444
• wikiData: Q104977282