14-Hydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one

Details

• Internal ID: 358bb25b-1174-446f-836d-defd6a7e14cb
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 14-hydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
• InChI: InChI=1S/C15H22O4/c1-8-6-12-10(9(2)13(16)19-12)7-15(3)11(8)4-5-18-14(15)17/h8,10-12,14,17H,2,4-7H2,1,3H3
• InChI Key: PMIAMDMHQBGJFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9790	97.90%
Caco-2	+	0.6821	68.21%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8049	80.49%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8992	89.92%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6102	61.02%
BSEP inhibitior	-	0.9340	93.40%
P-glycoprotein inhibitior	-	0.8913	89.13%
P-glycoprotein substrate	-	0.7927	79.27%
CYP3A4 substrate	+	0.6524	65.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8613	86.13%
CYP3A4 inhibition	-	0.8338	83.38%
CYP2C9 inhibition	-	0.8957	89.57%
CYP2C19 inhibition	-	0.8901	89.01%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.6520	65.20%
CYP2C8 inhibition	-	0.7507	75.07%
CYP inhibitory promiscuity	-	0.9520	95.20%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6409	64.09%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9075	90.75%
Skin irritation	-	0.5758	57.58%
Skin corrosion	-	0.9187	91.87%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6935	69.35%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.9250	92.50%
skin sensitisation	-	0.8103	81.03%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5209	52.09%
Acute Oral Toxicity (c)	III	0.5072	50.72%
Estrogen receptor binding	+	0.7494	74.94%
Androgen receptor binding	+	0.5522	55.22%
Thyroid receptor binding	-	0.5143	51.43%
Glucocorticoid receptor binding	+	0.7477	74.77%
Aromatase binding	+	0.5394	53.94%
PPAR gamma	-	0.6273	62.73%
Honey bee toxicity	-	0.7632	76.32%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9874	98.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.99%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.73%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.16%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.69%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.91%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.35%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.16%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.88%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.46%	92.94%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.86%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.40%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.20%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.00%	97.14%

Plants that contains it

• Hymenoxys integrifolia

Cross-Links

• PubChem: 162889271
• LOTUS: LTS0266027
• wikiData: Q105211484