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

Details

• Internal ID: 072c1976-7580-4fe9-9e98-7d42c47e7e8d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 5-(hydroxymethyl)-1,11,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
• InChI: InChI=1S/C15H20O4/c1-13(2)7-15(18)8-14(13,3)10-5-11(17)9(6-16)4-12(10)19-15/h4-5,16-18H,6-8H2,1-3H3
• InChI Key: TXEWQNHJNPBCJE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9619	96.19%
Caco-2	+	0.7628	76.28%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5232	52.32%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9129	91.29%
OATP1B3 inhibitior	+	0.9064	90.64%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9062	90.62%
P-glycoprotein inhibitior	-	0.9485	94.85%
P-glycoprotein substrate	-	0.8415	84.15%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6044	60.44%
CYP2D6 substrate	-	0.7086	70.86%
CYP3A4 inhibition	-	0.8415	84.15%
CYP2C9 inhibition	-	0.8132	81.32%
CYP2C19 inhibition	-	0.8055	80.55%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8224	82.24%
CYP inhibitory promiscuity	-	0.8625	86.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6653	66.53%
Eye corrosion	-	0.9902	99.02%
Eye irritation	+	0.7327	73.27%
Skin irritation	-	0.7766	77.66%
Skin corrosion	-	0.9435	94.35%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6297	62.97%
Micronuclear	-	0.7841	78.41%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8384	83.84%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4937	49.37%
Acute Oral Toxicity (c)	III	0.5460	54.60%
Estrogen receptor binding	+	0.6162	61.62%
Androgen receptor binding	+	0.6895	68.95%
Thyroid receptor binding	+	0.7346	73.46%
Glucocorticoid receptor binding	-	0.4908	49.08%
Aromatase binding	-	0.5385	53.85%
PPAR gamma	+	0.5503	55.03%
Honey bee toxicity	-	0.9554	95.54%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9568	95.68%

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	99.38%	91.11%
CHEMBL4208	P20618	Proteasome component C5	92.51%	90.00%
CHEMBL2581	P07339	Cathepsin D	90.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.44%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.16%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.13%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.66%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.38%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.10%	92.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.08%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.40%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162918436
• LOTUS: LTS0239194
• wikiData: Q104197910