[10-(2-Hydroxypropan-2-yl)-7-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-yl] acetate

Details

• Internal ID: 0d505861-07c0-4596-a448-37a9893315ea
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: [10-(2-hydroxypropan-2-yl)-7-methyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-yl] acetate
• SMILES (Canonical): CC1=C2C=C(C(C3C2=C(C=C1)C(=O)O3)OC(=O)C)C(C)(C)O
• SMILES (Isomeric): CC1=C2C=C(C(C3C2=C(C=C1)C(=O)O3)OC(=O)C)C(C)(C)O
• InChI: InChI=1S/C17H18O5/c1-8-5-6-10-13-11(8)7-12(17(3,4)20)14(21-9(2)18)15(13)22-16(10)19/h5-7,14-15,20H,1-4H3
• InChI Key: UOQXRQPEMLHVSY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₅
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.11542367 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7779	77.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8579	85.79%
OATP1B3 inhibitior	+	0.8579	85.79%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5358	53.58%
P-glycoprotein inhibitior	-	0.6793	67.93%
P-glycoprotein substrate	-	0.7120	71.20%
CYP3A4 substrate	+	0.5942	59.42%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8971	89.71%
CYP3A4 inhibition	-	0.7182	71.82%
CYP2C9 inhibition	+	0.5126	51.26%
CYP2C19 inhibition	-	0.5289	52.89%
CYP2D6 inhibition	-	0.8761	87.61%
CYP1A2 inhibition	+	0.5145	51.45%
CYP2C8 inhibition	-	0.6818	68.18%
CYP inhibitory promiscuity	+	0.6859	68.59%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9643	96.43%
Carcinogenicity (trinary)	Danger	0.4896	48.96%
Eye corrosion	-	0.9842	98.42%
Eye irritation	+	0.6039	60.39%
Skin irritation	-	0.7263	72.63%
Skin corrosion	-	0.9581	95.81%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7403	74.03%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.6330	63.30%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6648	66.48%
Acute Oral Toxicity (c)	III	0.5295	52.95%
Estrogen receptor binding	+	0.7475	74.75%
Androgen receptor binding	+	0.6600	66.00%
Thyroid receptor binding	+	0.5796	57.96%
Glucocorticoid receptor binding	+	0.6370	63.70%
Aromatase binding	-	0.5826	58.26%
PPAR gamma	+	0.5568	55.68%
Honey bee toxicity	-	0.8776	87.76%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9935	99.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.25%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.21%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.37%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.55%	90.93%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.40%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.22%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	89.14%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.08%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.06%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.13%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.48%	96.09%

Plants that contains it

• Emmotum nitens

Cross-Links

• PubChem: 162820531
• LOTUS: LTS0262521
• wikiData: Q104198513