3-(8-Hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propyl acetate

Details

• Internal ID: d6d89cfb-642a-4b92-b47d-9513cdc1c25d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propyl acetate
• SMILES (Canonical): CC(=O)OCCCC1CC2=C(C(=CC=C2)O)C(=O)O1
• SMILES (Isomeric): CC(=O)OCCCC1CC2=C(C(=CC=C2)O)C(=O)O1
• InChI: InChI=1S/C14H16O5/c1-9(15)18-7-3-5-11-8-10-4-2-6-12(16)13(10)14(17)19-11/h2,4,6,11,16H,3,5,7-8H2,1H3
• InChI Key: OHMYJINCWDRKPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₅
• Molecular Weight: 264.27 g/mol
• Exact Mass: 264.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9625	96.25%
Caco-2	+	0.7098	70.98%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8595	85.95%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9072	90.72%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8872	88.72%
P-glycoprotein inhibitior	-	0.9090	90.90%
P-glycoprotein substrate	-	0.8026	80.26%
CYP3A4 substrate	+	0.5658	56.58%
CYP2C9 substrate	+	0.8111	81.11%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.7387	73.87%
CYP2C9 inhibition	+	0.5312	53.12%
CYP2C19 inhibition	+	0.7108	71.08%
CYP2D6 inhibition	-	0.8668	86.68%
CYP1A2 inhibition	+	0.7366	73.66%
CYP2C8 inhibition	-	0.8269	82.69%
CYP inhibitory promiscuity	-	0.7078	70.78%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7219	72.19%
Eye corrosion	-	0.9828	98.28%
Eye irritation	+	0.6015	60.15%
Skin irritation	-	0.7987	79.87%
Skin corrosion	-	0.9661	96.61%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5236	52.36%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6160	61.60%
skin sensitisation	-	0.9095	90.95%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.7435	74.35%
Acute Oral Toxicity (c)	III	0.5122	51.22%
Estrogen receptor binding	+	0.7314	73.14%
Androgen receptor binding	+	0.6807	68.07%
Thyroid receptor binding	-	0.6466	64.66%
Glucocorticoid receptor binding	+	0.5443	54.43%
Aromatase binding	-	0.8506	85.06%
PPAR gamma	+	0.6324	63.24%
Honey bee toxicity	-	0.9521	95.21%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9667	96.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.89%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.40%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.42%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.73%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.35%	86.33%
CHEMBL217	P14416	Dopamine D2 receptor	90.05%	95.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.98%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.90%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.51%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.83%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.39%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.13%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.11%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814309
• LOTUS: LTS0150219
• wikiData: Q105192157