(3-Methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) acetate

Details

• Internal ID: e2d2b835-7398-4b2c-9607-d871e229b0d8
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl) acetate
• SMILES (Canonical): CC1CC2=C3C(=CC(=C2)OC(=O)C)C=CC=C3O1
• SMILES (Isomeric): CC1CC2=C3C(=CC(=C2)OC(=O)C)C=CC=C3O1
• InChI: InChI=1S/C15H14O3/c1-9-6-12-8-13(18-10(2)16)7-11-4-3-5-14(17-9)15(11)12/h3-5,7-9H,6H2,1-2H3
• InChI Key: LJABLUDQWNPNDU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.7653	76.53%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6314	63.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9458	94.58%
OATP1B3 inhibitior	+	0.9654	96.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6525	65.25%
P-glycoprotein inhibitior	-	0.9292	92.92%
P-glycoprotein substrate	-	0.8725	87.25%
CYP3A4 substrate	+	0.5157	51.57%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	-	0.7374	73.74%
CYP3A4 inhibition	-	0.8659	86.59%
CYP2C9 inhibition	-	0.5442	54.42%
CYP2C19 inhibition	-	0.5698	56.98%
CYP2D6 inhibition	-	0.9153	91.53%
CYP1A2 inhibition	+	0.9085	90.85%
CYP2C8 inhibition	-	0.8715	87.15%
CYP inhibitory promiscuity	-	0.7269	72.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Warning	0.4838	48.38%
Eye corrosion	-	0.9155	91.55%
Eye irritation	-	0.6475	64.75%
Skin irritation	-	0.6990	69.90%
Skin corrosion	-	0.9851	98.51%
Ames mutagenesis	+	0.6863	68.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4344	43.44%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.7648	76.48%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6648	66.48%
Acute Oral Toxicity (c)	III	0.7302	73.02%
Estrogen receptor binding	+	0.7057	70.57%
Androgen receptor binding	+	0.6470	64.70%
Thyroid receptor binding	-	0.7024	70.24%
Glucocorticoid receptor binding	-	0.4709	47.09%
Aromatase binding	+	0.6508	65.08%
PPAR gamma	-	0.6070	60.70%
Honey bee toxicity	-	0.7643	76.43%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5745	57.45%
Fish aquatic toxicity	+	0.9396	93.96%

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	97.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.28%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.65%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.23%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.21%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.82%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.15%	94.80%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.69%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.61%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.21%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.93%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.48%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.02%	91.19%

Plants that contains it

• Xanthorrhoea preissii

Cross-Links

• PubChem: 163045830
• LOTUS: LTS0212149
• wikiData: Q105152461