2',8'-dihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-3H-naphthalene]-1'-one

Details

• Internal ID: 588e587b-1496-431c-afe5-aebeaac9f4c2
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 2',8'-dihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-3H-naphthalene]-1'-one
• InChI: InChI=1S/C23H18O6/c1-13(24)11-22(27)12-23(15-7-4-8-16(25)20(15)21(22)26)28-17-9-2-5-14-6-3-10-18(29-23)19(14)17/h2-10,25,27H,11-12H2,1H3
• InChI Key: BZOJTNLXPLGYIH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₁₈O₆
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.11033829 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9154	91.54%
Caco-2	-	0.7398	73.98%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6954	69.54%
OATP2B1 inhibitior	-	0.5783	57.83%
OATP1B1 inhibitior	+	0.9169	91.69%
OATP1B3 inhibitior	+	0.9259	92.59%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8634	86.34%
P-glycoprotein inhibitior	-	0.5218	52.18%
P-glycoprotein substrate	-	0.7589	75.89%
CYP3A4 substrate	+	0.5572	55.72%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8446	84.46%
CYP3A4 inhibition	-	0.9007	90.07%
CYP2C9 inhibition	-	0.8442	84.42%
CYP2C19 inhibition	-	0.9525	95.25%
CYP2D6 inhibition	-	0.9590	95.90%
CYP1A2 inhibition	-	0.8584	85.84%
CYP2C8 inhibition	-	0.7767	77.67%
CYP inhibitory promiscuity	-	0.9573	95.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5244	52.44%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.6373	63.73%
Skin irritation	-	0.6845	68.45%
Skin corrosion	-	0.9098	90.98%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6231	62.31%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.6158	61.58%
skin sensitisation	-	0.8277	82.77%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7899	78.99%
Acute Oral Toxicity (c)	III	0.5631	56.31%
Estrogen receptor binding	+	0.8617	86.17%
Androgen receptor binding	+	0.7479	74.79%
Thyroid receptor binding	-	0.5217	52.17%
Glucocorticoid receptor binding	+	0.6486	64.86%
Aromatase binding	+	0.6166	61.66%
PPAR gamma	+	0.7958	79.58%
Honey bee toxicity	-	0.9223	92.23%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9289	92.89%

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	99.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.23%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.77%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.71%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.46%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.43%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.85%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	86.49%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.17%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.76%	86.33%
CHEMBL240	Q12809	HERG	84.98%	89.76%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.30%	93.99%
CHEMBL4040	P28482	MAP kinase ERK2	81.48%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585746
• LOTUS: LTS0168012
• wikiData: Q77490739