5,14-Dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione

Details

• Internal ID: 402ff5eb-85ae-458f-91e2-18543f4454eb
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione
• SMILES (Canonical): CC1C2CCC(=C)C3CC(=O)OC(C3C2OC1=O)C
• SMILES (Isomeric): CC1C2CCC(=C)C3CC(=O)OC(C3C2OC1=O)C
• InChI: InChI=1S/C15H20O4/c1-7-4-5-10-8(2)15(17)19-14(10)13-9(3)18-12(16)6-11(7)13/h8-11,13-14H,1,4-6H2,2-3H3
• InChI Key: MILMMXLPUBIAAD-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): 52.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.08
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	+	0.7180	71.80%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7170	71.70%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.7889	78.89%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8828	88.28%
P-glycoprotein inhibitior	-	0.8479	84.79%
P-glycoprotein substrate	-	0.7911	79.11%
CYP3A4 substrate	+	0.5461	54.61%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8423	84.23%
CYP3A4 inhibition	-	0.7376	73.76%
CYP2C9 inhibition	-	0.9235	92.35%
CYP2C19 inhibition	-	0.8711	87.11%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8266	82.66%
CYP inhibitory promiscuity	-	0.9313	93.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9825	98.25%
Carcinogenicity (trinary)	Non-required	0.6880	68.80%
Eye corrosion	-	0.9505	95.05%
Eye irritation	-	0.5150	51.50%
Skin irritation	-	0.5728	57.28%
Skin corrosion	-	0.8428	84.28%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4845	48.45%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.7478	74.78%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6326	63.26%
Acute Oral Toxicity (c)	III	0.4171	41.71%
Estrogen receptor binding	-	0.4945	49.45%
Androgen receptor binding	+	0.5491	54.91%
Thyroid receptor binding	-	0.6456	64.56%
Glucocorticoid receptor binding	-	0.6176	61.76%
Aromatase binding	-	0.7860	78.60%
PPAR gamma	-	0.8550	85.50%
Honey bee toxicity	-	0.8330	83.30%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9852	98.52%

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	92.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.23%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.13%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	87.52%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.12%	97.09%
CHEMBL1978	P11511	Cytochrome P450 19A1	85.20%	91.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.05%	93.40%
CHEMBL1902	P62942	FK506-binding protein 1A	82.94%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.83%	100.00%
CHEMBL3974	P25116	Proteinase-activated receptor 1	82.70%	97.78%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.52%	94.80%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.33%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.24%	99.23%

Plants that contains it

• Microliabum polymnioides
• Pseudelephantopus spicatus

Cross-Links

• PubChem: 74218685
• LOTUS: LTS0116444
• wikiData: Q105165067