1,5,12,12-Tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9,11-triol

Details

• Internal ID: c41bb0b1-21ea-424b-bb28-e6b9dd6bac00
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9,11-triol
• InChI: InChI=1S/C15H20O4/c1-8-5-11-9(6-10(8)16)14(4)12(17)7-15(18,19-11)13(14,2)3/h5-6,12,16-18H,7H2,1-4H3
• InChI Key: DHKFEYFQGRWJNR-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: 2.30
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9655	96.55%
Caco-2	+	0.6949	69.49%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4750	47.50%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9127	91.27%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5713	57.13%
P-glycoprotein inhibitior	-	0.9544	95.44%
P-glycoprotein substrate	-	0.8006	80.06%
CYP3A4 substrate	+	0.5306	53.06%
CYP2C9 substrate	-	0.5628	56.28%
CYP2D6 substrate	-	0.6845	68.45%
CYP3A4 inhibition	-	0.9107	91.07%
CYP2C9 inhibition	-	0.8172	81.72%
CYP2C19 inhibition	-	0.8381	83.81%
CYP2D6 inhibition	-	0.9028	90.28%
CYP1A2 inhibition	-	0.5452	54.52%
CYP2C8 inhibition	-	0.7622	76.22%
CYP inhibitory promiscuity	-	0.8680	86.80%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5852	58.52%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.5805	58.05%
Skin irritation	-	0.6562	65.62%
Skin corrosion	-	0.8931	89.31%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7272	72.72%
Micronuclear	-	0.5941	59.41%
Hepatotoxicity	-	0.6205	62.05%
skin sensitisation	-	0.7725	77.25%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6657	66.57%
Acute Oral Toxicity (c)	III	0.5148	51.48%
Estrogen receptor binding	+	0.5898	58.98%
Androgen receptor binding	+	0.6289	62.89%
Thyroid receptor binding	+	0.7705	77.05%
Glucocorticoid receptor binding	-	0.5793	57.93%
Aromatase binding	-	0.5671	56.71%
PPAR gamma	+	0.7105	71.05%
Honey bee toxicity	-	0.9434	94.34%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8996	89.96%

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	98.07%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.74%	93.40%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.98%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.12%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.79%	89.00%
CHEMBL4208	P20618	Proteasome component C5	85.78%	90.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.64%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.27%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.92%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.64%	90.93%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.10%	91.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.99%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	80.94%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72756155
• LOTUS: LTS0055957
• wikiData: Q103818393