7-Hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione

Details

• Internal ID: 49c2c29a-f62b-4efc-b448-96dfa10e159e
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 7-hydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione
• InChI: InChI=1S/C21H14O6/c1-25-13-4-2-3-9-14(13)12(23)7-8-21(9)10-5-6-11(22)16-15(10)18(27-21)20-19(26-20)17(16)24/h2-8,18-20,22H,1H3
• InChI Key: FQIHWVHVGPUELH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₄O₆
• Molecular Weight: 362.30 g/mol
• Exact Mass: 362.07903816 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	-	0.5818	58.18%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7503	75.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9102	91.02%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5698	56.98%
P-glycoprotein inhibitior	-	0.6128	61.28%
P-glycoprotein substrate	-	0.6841	68.41%
CYP3A4 substrate	+	0.6548	65.48%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.8344	83.44%
CYP3A4 inhibition	+	0.5589	55.89%
CYP2C9 inhibition	-	0.6467	64.67%
CYP2C19 inhibition	-	0.5684	56.84%
CYP2D6 inhibition	-	0.7841	78.41%
CYP1A2 inhibition	-	0.8010	80.10%
CYP2C8 inhibition	-	0.5840	58.40%
CYP inhibitory promiscuity	-	0.5247	52.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Danger	0.5743	57.43%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.5703	57.03%
Skin irritation	-	0.6861	68.61%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7897	78.97%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5449	54.49%
skin sensitisation	-	0.7097	70.97%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.8751	87.51%
Acute Oral Toxicity (c)	II	0.4288	42.88%
Estrogen receptor binding	+	0.7833	78.33%
Androgen receptor binding	+	0.6678	66.78%
Thyroid receptor binding	-	0.6410	64.10%
Glucocorticoid receptor binding	+	0.6599	65.99%
Aromatase binding	-	0.6141	61.41%
PPAR gamma	+	0.8302	83.02%
Honey bee toxicity	-	0.8527	85.27%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9613	96.13%

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	98.70%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.19%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.44%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.61%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.71%	99.23%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	89.51%	94.03%
CHEMBL2581	P07339	Cathepsin D	88.68%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.20%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.38%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.02%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.87%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.87%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.06%	95.89%
CHEMBL2535	P11166	Glucose transporter	80.69%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78075508
• LOTUS: LTS0150288
• wikiData: Q104166679