1,5,11,11-Tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol

Details

• Internal ID: 36a7ac50-2b8c-4b59-8707-3777e5838be1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
• SMILES (Canonical): CC1=CC2=C(C=C1O)C3(CC(O2)(CC3(C)C)O)C
• SMILES (Isomeric): CC1=CC2=C(C=C1O)C3(CC(O2)(CC3(C)C)O)C
• InChI: InChI=1S/C15H20O3/c1-9-5-12-10(6-11(9)16)14(4)8-15(17,18-12)7-13(14,2)3/h5-6,16-17H,7-8H2,1-4H3
• InChI Key: XOUGEILHFRFJQL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.86
• 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	+	0.9916	99.16%
Caco-2	+	0.8281	82.81%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6042	60.42%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9349	93.49%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7069	70.69%
P-glycoprotein inhibitior	-	0.9597	95.97%
P-glycoprotein substrate	-	0.8834	88.34%
CYP3A4 substrate	-	0.5237	52.37%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.6954	69.54%
CYP3A4 inhibition	-	0.9273	92.73%
CYP2C9 inhibition	-	0.7927	79.27%
CYP2C19 inhibition	-	0.8183	81.83%
CYP2D6 inhibition	-	0.8931	89.31%
CYP1A2 inhibition	-	0.6104	61.04%
CYP2C8 inhibition	-	0.7984	79.84%
CYP inhibitory promiscuity	-	0.8944	89.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8513	85.13%
Carcinogenicity (trinary)	Non-required	0.5794	57.94%
Eye corrosion	-	0.9898	98.98%
Eye irritation	+	0.8411	84.11%
Skin irritation	-	0.6537	65.37%
Skin corrosion	-	0.9226	92.26%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7060	70.60%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7396	73.96%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5294	52.94%
Acute Oral Toxicity (c)	III	0.5974	59.74%
Estrogen receptor binding	-	0.4887	48.87%
Androgen receptor binding	+	0.7189	71.89%
Thyroid receptor binding	+	0.7239	72.39%
Glucocorticoid receptor binding	-	0.6591	65.91%
Aromatase binding	-	0.6912	69.12%
PPAR gamma	+	0.5253	52.53%
Honey bee toxicity	-	0.9653	96.53%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9804	98.04%

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	97.84%	91.11%
CHEMBL4208	P20618	Proteasome component C5	92.52%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.48%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.10%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.38%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.50%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.19%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.43%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.61%	92.94%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.36%	91.79%
CHEMBL3401	O75469	Pregnane X receptor	80.10%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814861
• LOTUS: LTS0025007
• wikiData: Q104201199