5,7-Dihydroxy-2-methyl-2,3-dihydrochromen-4-one

Details

• Internal ID: c3cc2197-a91d-402a-a51e-58472534e6be
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dihydroxy-2-methyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1CC(=O)C2=C(C=C(C=C2O1)O)O
• SMILES (Isomeric): CC1CC(=O)C2=C(C=C(C=C2O1)O)O
• InChI: InChI=1S/C10H10O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h3-5,11,13H,2H2,1H3
• InChI Key: DBVDPKVOHHNTRU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 4
• 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	+	0.9473	94.73%
Caco-2	+	0.7200	72.00%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6431	64.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9470	94.70%
OATP1B3 inhibitior	+	0.9887	98.87%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9539	95.39%
P-glycoprotein inhibitior	-	0.9662	96.62%
P-glycoprotein substrate	-	0.9398	93.98%
CYP3A4 substrate	-	0.5843	58.43%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7840	78.40%
CYP3A4 inhibition	+	0.8185	81.85%
CYP2C9 inhibition	+	0.6886	68.86%
CYP2C19 inhibition	+	0.7072	70.72%
CYP2D6 inhibition	-	0.6289	62.89%
CYP1A2 inhibition	+	0.9649	96.49%
CYP2C8 inhibition	-	0.9315	93.15%
CYP inhibitory promiscuity	+	0.5223	52.23%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6054	60.54%
Eye corrosion	-	0.9726	97.26%
Eye irritation	+	0.9836	98.36%
Skin irritation	-	0.5220	52.20%
Skin corrosion	-	0.8956	89.56%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7523	75.23%
Micronuclear	+	0.6959	69.59%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7582	75.82%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5489	54.89%
Acute Oral Toxicity (c)	III	0.4479	44.79%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.6217	62.17%
Thyroid receptor binding	-	0.6800	68.00%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.8242	82.42%
PPAR gamma	-	0.5986	59.86%
Honey bee toxicity	-	0.9038	90.38%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7143	71.43%

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	97.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.88%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.85%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.62%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.52%	99.23%
CHEMBL1929	P47989	Xanthine dehydrogenase	89.42%	96.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.33%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.17%	90.71%
CHEMBL4208	P20618	Proteasome component C5	84.71%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.61%	93.40%

Plants that contains it

• Diospyros maritima

Cross-Links

• PubChem: 14033631
• LOTUS: LTS0119614
• wikiData: Q104974880