6,8-Dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one

Details

• Internal ID: 0ec8a939-758a-418a-b317-9c9701186763
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 6,8-dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
• SMILES (Canonical): CC1CC2=C(C(=CC(=C2C(=O)O1)O)O)C
• SMILES (Isomeric): CC1CC2=C(C(=CC(=C2C(=O)O1)O)O)C
• InChI: InChI=1S/C11H12O4/c1-5-3-7-6(2)8(12)4-9(13)10(7)11(14)15-5/h4-5,12-13H,3H2,1-2H3
• InChI Key: FOTQVOKVKHOUAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.51
• 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	+	0.9249	92.49%
Caco-2	+	0.6536	65.36%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5936	59.36%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8963	89.63%
OATP1B3 inhibitior	+	0.9593	95.93%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9672	96.72%
P-glycoprotein inhibitior	-	0.9405	94.05%
P-glycoprotein substrate	-	0.9238	92.38%
CYP3A4 substrate	-	0.5626	56.26%
CYP2C9 substrate	+	0.6383	63.83%
CYP2D6 substrate	-	0.8466	84.66%
CYP3A4 inhibition	+	0.5294	52.94%
CYP2C9 inhibition	-	0.5994	59.94%
CYP2C19 inhibition	-	0.8131	81.31%
CYP2D6 inhibition	-	0.7934	79.34%
CYP1A2 inhibition	+	0.7297	72.97%
CYP2C8 inhibition	-	0.9565	95.65%
CYP inhibitory promiscuity	-	0.7151	71.51%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6820	68.20%
Eye corrosion	-	0.9845	98.45%
Eye irritation	+	0.9006	90.06%
Skin irritation	-	0.5682	56.82%
Skin corrosion	-	0.9036	90.36%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6070	60.70%
Micronuclear	+	0.5159	51.59%
Hepatotoxicity	+	0.8473	84.73%
skin sensitisation	-	0.7921	79.21%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6584	65.84%
Acute Oral Toxicity (c)	I	0.4712	47.12%
Estrogen receptor binding	-	0.5107	51.07%
Androgen receptor binding	+	0.6586	65.86%
Thyroid receptor binding	-	0.6596	65.96%
Glucocorticoid receptor binding	-	0.7071	70.71%
Aromatase binding	-	0.8247	82.47%
PPAR gamma	-	0.6548	65.48%
Honey bee toxicity	-	0.9405	94.05%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9530	95.30%

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	97.24%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.46%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.63%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.27%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.82%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.85%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.50%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	83.93%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.85%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.06%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.31%	90.00%

Plants that contains it

• Euphorbia plumerioides

Cross-Links

• PubChem: 14807796
• LOTUS: LTS0120534
• wikiData: Q104998946