Methyl 3,11-dihydroxy-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3-carboxylate

Details

• Internal ID: 07bfe168-d14d-44a2-831d-6acea196b0b3
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: methyl 3,11-dihydroxy-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3-carboxylate
• InChI: InChI=1S/C16H20O6/c1-7-9(3)21-12-6-16(19,15(18)20-4)22-11-5-10(17)8(2)13(7)14(11)12/h5,7,9,12,17,19H,6H2,1-4H3
• InChI Key: YEZMCYKWBDSBML-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₆
• Molecular Weight: 308.33 g/mol
• Exact Mass: 308.12598835 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8956	89.56%
Caco-2	+	0.4901	49.01%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6260	62.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9026	90.26%
OATP1B3 inhibitior	+	0.8921	89.21%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7430	74.30%
P-glycoprotein inhibitior	-	0.8666	86.66%
P-glycoprotein substrate	-	0.6982	69.82%
CYP3A4 substrate	+	0.6168	61.68%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.7704	77.04%
CYP3A4 inhibition	-	0.9075	90.75%
CYP2C9 inhibition	-	0.9794	97.94%
CYP2C19 inhibition	-	0.9377	93.77%
CYP2D6 inhibition	-	0.8926	89.26%
CYP1A2 inhibition	-	0.7251	72.51%
CYP2C8 inhibition	-	0.6369	63.69%
CYP inhibitory promiscuity	-	0.9013	90.13%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4791	47.91%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.8420	84.20%
Skin irritation	-	0.7076	70.76%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6291	62.91%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.6580	65.80%
skin sensitisation	-	0.8684	86.84%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6619	66.19%
Acute Oral Toxicity (c)	III	0.5080	50.80%
Estrogen receptor binding	+	0.7274	72.74%
Androgen receptor binding	+	0.7760	77.60%
Thyroid receptor binding	+	0.7042	70.42%
Glucocorticoid receptor binding	+	0.7053	70.53%
Aromatase binding	-	0.4935	49.35%
PPAR gamma	+	0.6344	63.44%
Honey bee toxicity	-	0.9193	91.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.3840	38.40%

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	99.50%	91.11%
CHEMBL4208	P20618	Proteasome component C5	92.81%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.24%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.96%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.54%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.45%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.75%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.95%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.79%	97.21%
CHEMBL2581	P07339	Cathepsin D	84.85%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.56%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.74%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	82.21%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	81.85%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.64%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814773
• LOTUS: LTS0273032
• wikiData: Q104201630