(4,7-Dihydroxy-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl) acetate

Details

• Internal ID: 7b386bda-c84a-471b-99fd-feaf329b97cc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (4,7-dihydroxy-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl) acetate
• InChI: InChI=1S/C14H18O5/c1-7-13(19-8(2)15)5-10(16)9-4-11(17)12(18)6-14(7,9)3/h4,6-7,10,13,16,18H,5H2,1-3H3
• InChI Key: XVNJVZRMRQNABE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₅
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.11542367 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 5
• 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	+	0.9924	99.24%
Caco-2	-	0.6539	65.39%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7436	74.36%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9093	90.93%
OATP1B3 inhibitior	+	0.9228	92.28%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9020	90.20%
P-glycoprotein inhibitior	-	0.9416	94.16%
P-glycoprotein substrate	-	0.7278	72.78%
CYP3A4 substrate	+	0.6224	62.24%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8982	89.82%
CYP3A4 inhibition	-	0.8295	82.95%
CYP2C9 inhibition	-	0.9334	93.34%
CYP2C19 inhibition	-	0.9394	93.94%
CYP2D6 inhibition	-	0.9139	91.39%
CYP1A2 inhibition	-	0.8683	86.83%
CYP2C8 inhibition	-	0.8738	87.38%
CYP inhibitory promiscuity	-	0.9342	93.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4943	49.43%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9141	91.41%
Skin irritation	+	0.5340	53.40%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5645	56.45%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.6180	61.80%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5228	52.28%
Acute Oral Toxicity (c)	III	0.5125	51.25%
Estrogen receptor binding	+	0.6916	69.16%
Androgen receptor binding	-	0.4943	49.43%
Thyroid receptor binding	+	0.5595	55.95%
Glucocorticoid receptor binding	+	0.5689	56.89%
Aromatase binding	-	0.7223	72.23%
PPAR gamma	-	0.8148	81.48%
Honey bee toxicity	-	0.8412	84.12%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9672	96.72%

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	97.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.06%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.46%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	88.91%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	88.73%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.99%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.54%	85.14%
CHEMBL2581	P07339	Cathepsin D	86.50%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.94%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.19%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.63%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.61%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.63%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.60%	100.00%

Plants that contains it

• Ligulariopsis shichuana

Cross-Links

• PubChem: 162889551
• LOTUS: LTS0143722
• wikiData: Q105343000