[2-Hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] formate

Details

• Internal ID: 155ac894-53ea-48a2-920b-76b3b4ca967c
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] formate
• SMILES (Canonical): CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)O)OC=O
• SMILES (Isomeric): CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)O)OC=O
• InChI: InChI=1S/C20H24O6/c1-14(4-8-18(25-13-21)20(2,3)23)10-11-24-16-7-5-15-6-9-19(22)26-17(15)12-16/h5-7,9-10,12-13,18,23H,4,8,11H2,1-3H3
• InChI Key: DDOGXGOJGIHGOH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₆
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.15728848 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9730	97.30%
Caco-2	-	0.6178	61.78%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8582	85.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8517	85.17%
OATP1B3 inhibitior	-	0.2854	28.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5891	58.91%
BSEP inhibitior	+	0.9558	95.58%
P-glycoprotein inhibitior	+	0.6328	63.28%
P-glycoprotein substrate	-	0.7167	71.67%
CYP3A4 substrate	+	0.5925	59.25%
CYP2C9 substrate	-	0.6381	63.81%
CYP2D6 substrate	-	0.8286	82.86%
CYP3A4 inhibition	-	0.7795	77.95%
CYP2C9 inhibition	+	0.6006	60.06%
CYP2C19 inhibition	+	0.6657	66.57%
CYP2D6 inhibition	-	0.8876	88.76%
CYP1A2 inhibition	+	0.7458	74.58%
CYP2C8 inhibition	-	0.6183	61.83%
CYP inhibitory promiscuity	-	0.7662	76.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6757	67.57%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9661	96.61%
Skin irritation	-	0.7555	75.55%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7298	72.98%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5042	50.42%
skin sensitisation	-	0.8535	85.35%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5987	59.87%
Acute Oral Toxicity (c)	III	0.5312	53.12%
Estrogen receptor binding	+	0.8754	87.54%
Androgen receptor binding	+	0.8086	80.86%
Thyroid receptor binding	+	0.5922	59.22%
Glucocorticoid receptor binding	+	0.7969	79.69%
Aromatase binding	+	0.7697	76.97%
PPAR gamma	+	0.8012	80.12%
Honey bee toxicity	-	0.8351	83.51%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	99.86%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	97.57%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.84%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.53%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.39%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.19%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	86.16%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.47%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.02%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.61%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.54%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.25%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.94%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163013098
• LOTUS: LTS0002942
• wikiData: Q104976661