2,6-Dihydroxy-7-(2-hydroxypropan-2-yl)-4-methyl-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde

Details

• Internal ID: 68c6ea86-a63a-48c6-97ae-5625785dae76
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 2,6-dihydroxy-7-(2-hydroxypropan-2-yl)-4-methyl-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde
• InChI: InChI=1S/C15H20O4/c1-8-4-13(17)11(7-16)10-5-12(15(2,3)19)14(18)6-9(8)10/h4,7,12,14,17-19H,5-6H2,1-3H3
• InChI Key: OQJNTGYARYIOQZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.36
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.7245	72.45%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7635	76.35%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9002	90.02%
OATP1B3 inhibitior	+	0.9271	92.71%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7952	79.52%
P-glycoprotein inhibitior	-	0.9392	93.92%
P-glycoprotein substrate	-	0.8486	84.86%
CYP3A4 substrate	-	0.5332	53.32%
CYP2C9 substrate	-	0.5860	58.60%
CYP2D6 substrate	-	0.7985	79.85%
CYP3A4 inhibition	-	0.5607	56.07%
CYP2C9 inhibition	-	0.7477	74.77%
CYP2C19 inhibition	-	0.7429	74.29%
CYP2D6 inhibition	-	0.8906	89.06%
CYP1A2 inhibition	+	0.6928	69.28%
CYP2C8 inhibition	-	0.8595	85.95%
CYP inhibitory promiscuity	-	0.8029	80.29%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8711	87.11%
Carcinogenicity (trinary)	Non-required	0.6268	62.68%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.7828	78.28%
Skin irritation	-	0.5845	58.45%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6437	64.37%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7244	72.44%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6635	66.35%
Acute Oral Toxicity (c)	III	0.7270	72.70%
Estrogen receptor binding	-	0.4834	48.34%
Androgen receptor binding	-	0.5762	57.62%
Thyroid receptor binding	+	0.5981	59.81%
Glucocorticoid receptor binding	+	0.7408	74.08%
Aromatase binding	-	0.7902	79.02%
PPAR gamma	+	0.7820	78.20%
Honey bee toxicity	-	0.9181	91.81%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9868	98.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.92%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	95.47%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.49%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	88.63%	91.49%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.75%	90.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.18%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.54%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.35%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.79%	92.94%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.27%	93.40%

Plants that contains it

• Poraqueiba paraensis

Cross-Links

• PubChem: 162858550
• LOTUS: LTS0255877
• wikiData: Q105196880