2-methyl-3,4-dihydro-2H-chromene-4,5-diol

Details

• Internal ID: 07aed36b-3577-4855-9459-3046225351aa
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 2-methyl-3,4-dihydro-2H-chromene-4,5-diol
• InChI: InChI=1S/C10H12O3/c1-6-5-8(12)10-7(11)3-2-4-9(10)13-6/h2-4,6,8,11-12H,5H2,1H3
• InChI Key: BXFIHDMPMGLIDF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.60
• 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	+	0.9743	97.43%
Caco-2	+	0.6934	69.34%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4789	47.89%
OATP2B1 inhibitior	-	0.8634	86.34%
OATP1B1 inhibitior	+	0.9465	94.65%
OATP1B3 inhibitior	+	0.9825	98.25%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9359	93.59%
P-glycoprotein inhibitior	-	0.9786	97.86%
P-glycoprotein substrate	-	0.8862	88.62%
CYP3A4 substrate	-	0.5544	55.44%
CYP2C9 substrate	-	0.7484	74.84%
CYP2D6 substrate	+	0.5124	51.24%
CYP3A4 inhibition	-	0.6416	64.16%
CYP2C9 inhibition	-	0.5946	59.46%
CYP2C19 inhibition	+	0.6462	64.62%
CYP2D6 inhibition	-	0.6839	68.39%
CYP1A2 inhibition	+	0.8684	86.84%
CYP2C8 inhibition	-	0.9060	90.60%
CYP inhibitory promiscuity	-	0.5894	58.94%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5340	53.40%
Eye corrosion	-	0.9665	96.65%
Eye irritation	+	0.6800	68.00%
Skin irritation	-	0.5308	53.08%
Skin corrosion	-	0.8070	80.70%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6982	69.82%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6595	65.95%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7323	73.23%
Acute Oral Toxicity (c)	III	0.5344	53.44%
Estrogen receptor binding	-	0.8138	81.38%
Androgen receptor binding	-	0.5838	58.38%
Thyroid receptor binding	-	0.7597	75.97%
Glucocorticoid receptor binding	-	0.8775	87.75%
Aromatase binding	-	0.9326	93.26%
PPAR gamma	-	0.6424	64.24%
Honey bee toxicity	-	0.9443	94.43%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.5164	51.64%

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	96.62%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.49%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.26%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.31%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.77%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.14%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.68%	100.00%

Plants that contains it

• Ocotea corymbosa

Cross-Links

• PubChem: 11550094
• LOTUS: LTS0211475
• wikiData: Q103817100