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

Details

• Internal ID: a5fbb8ce-2b71-48cd-ac34-90d93e5f1830
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one
• InChI: InChI=1S/C22H16O7/c1-11(23)10-21(27)20(26)18-13(24)8-9-14(25)19(18)22(21)28-15-6-2-4-12-5-3-7-16(29-22)17(12)15/h2-9,24-25,27H,10H2,1H3
• InChI Key: FNLORMFZWKRPDK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₆O₇
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.08960285 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 7
• 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	+	0.9409	94.09%
Caco-2	-	0.7518	75.18%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7111	71.11%
OATP2B1 inhibitior	-	0.5777	57.77%
OATP1B1 inhibitior	+	0.9123	91.23%
OATP1B3 inhibitior	+	0.9285	92.85%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6800	68.00%
P-glycoprotein inhibitior	-	0.6185	61.85%
P-glycoprotein substrate	-	0.8634	86.34%
CYP3A4 substrate	+	0.5423	54.23%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8446	84.46%
CYP3A4 inhibition	-	0.8797	87.97%
CYP2C9 inhibition	-	0.8151	81.51%
CYP2C19 inhibition	-	0.9165	91.65%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.8645	86.45%
CYP2C8 inhibition	-	0.7667	76.67%
CYP inhibitory promiscuity	-	0.9458	94.58%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4679	46.79%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.6277	62.77%
Skin irritation	-	0.6605	66.05%
Skin corrosion	-	0.9063	90.63%
Ames mutagenesis	+	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7899	78.99%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6033	60.33%
skin sensitisation	-	0.8232	82.32%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.8706	87.06%
Acute Oral Toxicity (c)	III	0.4824	48.24%
Estrogen receptor binding	+	0.8291	82.91%
Androgen receptor binding	+	0.7692	76.92%
Thyroid receptor binding	-	0.5759	57.59%
Glucocorticoid receptor binding	+	0.5733	57.33%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7129	71.29%
Honey bee toxicity	-	0.8998	89.98%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9328	93.28%

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	99.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.62%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.88%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	91.68%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.66%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.90%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.27%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.10%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.57%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.52%	94.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.34%	92.29%
CHEMBL4040	P28482	MAP kinase ERK2	81.83%	83.82%
CHEMBL4208	P20618	Proteasome component C5	81.54%	90.00%
CHEMBL2535	P11166	Glucose transporter	80.45%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162965106
• LOTUS: LTS0111717
• wikiData: Q104166564