3,4,5,7-Tetramethylisochromane-6,8-diol

Details

• Internal ID: ec3c9dcb-5bd6-494b-8cfa-eb6b14c073d8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 3,4,5,7-tetramethyl-3,4-dihydro-1H-isochromene-6,8-diol
• SMILES (Canonical): CC1C(OCC2=C(C(=C(C(=C12)C)O)C)O)C
• SMILES (Isomeric): CC1C(OCC2=C(C(=C(C(=C12)C)O)C)O)C
• InChI: InChI=1S/C13H18O3/c1-6-9(4)16-5-10-11(6)7(2)12(14)8(3)13(10)15/h6,9,14-15H,5H2,1-4H3
• InChI Key: WDGGYGTUDYNFNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₃
• Molecular Weight: 222.28 g/mol
• Exact Mass: 222.125594432 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.74
• 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	+	0.9829	98.29%
Caco-2	-	0.5862	58.62%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6342	63.42%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9161	91.61%
OATP1B3 inhibitior	+	0.9234	92.34%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8936	89.36%
P-glycoprotein inhibitior	-	0.9356	93.56%
P-glycoprotein substrate	-	0.8394	83.94%
CYP3A4 substrate	-	0.6052	60.52%
CYP2C9 substrate	-	0.5818	58.18%
CYP2D6 substrate	-	0.6594	65.94%
CYP3A4 inhibition	-	0.8906	89.06%
CYP2C9 inhibition	-	0.7979	79.79%
CYP2C19 inhibition	-	0.5869	58.69%
CYP2D6 inhibition	-	0.9194	91.94%
CYP1A2 inhibition	+	0.9026	90.26%
CYP2C8 inhibition	-	0.8574	85.74%
CYP inhibitory promiscuity	-	0.5213	52.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6942	69.42%
Eye corrosion	-	0.9739	97.39%
Eye irritation	+	0.7926	79.26%
Skin irritation	-	0.6818	68.18%
Skin corrosion	-	0.9190	91.90%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5996	59.96%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7366	73.66%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8376	83.76%
Acute Oral Toxicity (c)	III	0.7127	71.27%
Estrogen receptor binding	+	0.6389	63.89%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6137	61.37%
Glucocorticoid receptor binding	+	0.5590	55.90%
Aromatase binding	-	0.7532	75.32%
PPAR gamma	-	0.5362	53.62%
Honey bee toxicity	-	0.9557	95.57%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8652	86.52%

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	93.51%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.66%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.02%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	85.25%	91.49%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.40%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.38%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.88%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.79%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162915233
• LOTUS: LTS0178923
• wikiData: Q105302341