(6R)-8-methyl-5,6,7,8-tetrahydronaphthalene-1,3,6-triol

Details

• Internal ID: 6a616e08-e0a0-4529-a321-09a383cf0d7a
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (6R)-8-methyl-5,6,7,8-tetrahydronaphthalene-1,3,6-triol
• SMILES (Canonical): CC1CC(CC2=C1C(=CC(=C2)O)O)O
• SMILES (Isomeric): CC1C[C@H](CC2=C1C(=CC(=C2)O)O)O
• InChI: InChI=1S/C11H14O3/c1-6-2-8(12)3-7-4-9(13)5-10(14)11(6)7/h4-6,8,12-14H,2-3H2,1H3/t6?,8-/m1/s1
• InChI Key: WEHCLKPVYGSJHR-QFSRMBNQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 3
• 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	+	0.9933	99.33%
Caco-2	+	0.8032	80.32%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5614	56.14%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9210	92.10%
OATP1B3 inhibitior	+	0.9695	96.95%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9612	96.12%
P-glycoprotein inhibitior	-	0.9894	98.94%
P-glycoprotein substrate	-	0.7666	76.66%
CYP3A4 substrate	-	0.5621	56.21%
CYP2C9 substrate	+	0.5338	53.38%
CYP2D6 substrate	+	0.4496	44.96%
CYP3A4 inhibition	-	0.6489	64.89%
CYP2C9 inhibition	-	0.5985	59.85%
CYP2C19 inhibition	-	0.5859	58.59%
CYP2D6 inhibition	-	0.8004	80.04%
CYP1A2 inhibition	+	0.8097	80.97%
CYP2C8 inhibition	-	0.7610	76.10%
CYP inhibitory promiscuity	-	0.5879	58.79%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7711	77.11%
Carcinogenicity (trinary)	Non-required	0.5348	53.48%
Eye corrosion	-	0.9730	97.30%
Eye irritation	+	0.8859	88.59%
Skin irritation	+	0.5241	52.41%
Skin corrosion	-	0.6699	66.99%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6165	61.65%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	-	0.6936	69.36%
skin sensitisation	-	0.5527	55.27%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7918	79.18%
Acute Oral Toxicity (c)	III	0.6768	67.68%
Estrogen receptor binding	-	0.8077	80.77%
Androgen receptor binding	+	0.5451	54.51%
Thyroid receptor binding	-	0.6132	61.32%
Glucocorticoid receptor binding	-	0.5406	54.06%
Aromatase binding	-	0.8810	88.10%
PPAR gamma	-	0.6080	60.80%
Honey bee toxicity	-	0.9263	92.63%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9021	90.21%

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	96.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.11%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.00%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	86.43%	91.49%
CHEMBL4208	P20618	Proteasome component C5	85.35%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.69%	93.40%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.60%	89.62%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.44%	96.12%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.02%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.26%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	81.29%	95.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.82%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.59%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.52%	99.17%

Plants that contains it

• Aloe ferox
• Artemisia argyi

Cross-Links

• PubChem: 5317338
• NPASS: NPC39829
• LOTUS: LTS0137098
• wikiData: Q105302987