CID 139591322

Details

• Internal ID: a07e4b92-f3c2-4b00-8790-95208e4a7831
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3'R,4S)-3',8-dihydroxyspiro[2,3-dihydronaphthalene-4,5'-oxolane]-1,2'-dione
• SMILES (Canonical): C1CC2(CC(C(=O)O2)O)C3=C(C1=O)C(=CC=C3)O
• SMILES (Isomeric): C1C[C@]2(C[C@H](C(=O)O2)O)C3=C(C1=O)C(=CC=C3)O
• InChI: InChI=1S/C13H12O5/c14-8-3-1-2-7-11(8)9(15)4-5-13(7)6-10(16)12(17)18-13/h1-3,10,14,16H,4-6H2/t10-,13+/m1/s1
• InChI Key: FGBCTHWFZGPKDZ-MFKMUULPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₅
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.06847348 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9581	95.81%
Caco-2	-	0.7540	75.40%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8098	80.98%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9268	92.68%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7644	76.44%
P-glycoprotein inhibitior	-	0.9714	97.14%
P-glycoprotein substrate	-	0.8245	82.45%
CYP3A4 substrate	+	0.5533	55.33%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8324	83.24%
CYP3A4 inhibition	-	0.8570	85.70%
CYP2C9 inhibition	-	0.7137	71.37%
CYP2C19 inhibition	-	0.8671	86.71%
CYP2D6 inhibition	-	0.9175	91.75%
CYP1A2 inhibition	-	0.7979	79.79%
CYP2C8 inhibition	-	0.7401	74.01%
CYP inhibitory promiscuity	-	0.9364	93.64%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4119	41.19%
Eye corrosion	-	0.9841	98.41%
Eye irritation	+	0.9479	94.79%
Skin irritation	-	0.5997	59.97%
Skin corrosion	-	0.8738	87.38%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8074	80.74%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	+	0.6662	66.62%
skin sensitisation	-	0.8322	83.22%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5642	56.42%
Acute Oral Toxicity (c)	III	0.4598	45.98%
Estrogen receptor binding	-	0.7041	70.41%
Androgen receptor binding	+	0.5687	56.87%
Thyroid receptor binding	-	0.7190	71.90%
Glucocorticoid receptor binding	-	0.6137	61.37%
Aromatase binding	-	0.7084	70.84%
PPAR gamma	+	0.5398	53.98%
Honey bee toxicity	-	0.9221	92.21%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9214	92.14%

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	98.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.38%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.01%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.81%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.29%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.27%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.45%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.13%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.96%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.83%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.62%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.76%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.44%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.21%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591322
• LOTUS: LTS0269180
• wikiData: Q104994795