1-Methyl-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4,5-diol

Details

• Internal ID: 862625dd-1c26-4150-9015-700d2248bed0
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 1-methyl-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4,5-diol
• InChI: InChI=1S/C12H14O3/c1-12-3-2-8(15-12)4-7-5-10(13)11(14)6-9(7)12/h5-6,8,13-14H,2-4H2,1H3
• InChI Key: XYAFXNZYAGVVKV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9795	97.95%
Caco-2	+	0.8252	82.52%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7244	72.44%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.8980	89.80%
OATP1B3 inhibitior	+	0.9721	97.21%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9503	95.03%
P-glycoprotein inhibitior	-	0.9838	98.38%
P-glycoprotein substrate	-	0.8609	86.09%
CYP3A4 substrate	+	0.5075	50.75%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	+	0.3463	34.63%
CYP3A4 inhibition	-	0.9125	91.25%
CYP2C9 inhibition	-	0.8742	87.42%
CYP2C19 inhibition	-	0.6180	61.80%
CYP2D6 inhibition	-	0.9135	91.35%
CYP1A2 inhibition	-	0.5438	54.38%
CYP2C8 inhibition	-	0.6993	69.93%
CYP inhibitory promiscuity	-	0.8147	81.47%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.4485	44.85%
Eye corrosion	-	0.9876	98.76%
Eye irritation	+	0.5898	58.98%
Skin irritation	-	0.6028	60.28%
Skin corrosion	-	0.8691	86.91%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5961	59.61%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8537	85.37%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7448	74.48%
Acute Oral Toxicity (c)	III	0.5808	58.08%
Estrogen receptor binding	-	0.6625	66.25%
Androgen receptor binding	-	0.5971	59.71%
Thyroid receptor binding	-	0.5444	54.44%
Glucocorticoid receptor binding	+	0.5589	55.89%
Aromatase binding	-	0.7645	76.45%
PPAR gamma	-	0.6455	64.55%
Honey bee toxicity	-	0.8921	89.21%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9696	96.96%

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	99.06%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.73%	92.94%
CHEMBL233	P35372	Mu opioid receptor	92.11%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.45%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.76%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.51%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.94%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.84%	97.09%
CHEMBL217	P14416	Dopamine D2 receptor	84.83%	95.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.66%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.14%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.69%	95.56%

Plants that contains it

• Bruguiera gymnorhiza

Cross-Links

• PubChem: 72819567
• LOTUS: LTS0189864
• wikiData: Q105344412