6,10-Dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one

Details

• Internal ID: 2b54fb9f-5a6b-4205-af87-698013a6b76e
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one
• InChI: InChI=1S/C15H18O3/c1-8-5-10-9-6-11-14(8)4-3-13(2,18-11)7-15(9,14)12(16)17-10/h3-4,8-11H,5-7H2,1-2H3
• InChI Key: SEZFTSPXDZZOIE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 3
• 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	+	0.9941	99.41%
Caco-2	+	0.7463	74.63%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6231	62.31%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9001	90.01%
P-glycoprotein inhibitior	-	0.9093	90.93%
P-glycoprotein substrate	-	0.7900	79.00%
CYP3A4 substrate	+	0.5668	56.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8148	81.48%
CYP3A4 inhibition	-	0.8436	84.36%
CYP2C9 inhibition	-	0.8716	87.16%
CYP2C19 inhibition	-	0.7318	73.18%
CYP2D6 inhibition	-	0.9300	93.00%
CYP1A2 inhibition	-	0.8303	83.03%
CYP2C8 inhibition	-	0.8618	86.18%
CYP inhibitory promiscuity	-	0.8829	88.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5248	52.48%
Eye corrosion	-	0.9671	96.71%
Eye irritation	-	0.8825	88.25%
Skin irritation	-	0.6908	69.08%
Skin corrosion	-	0.9233	92.33%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6708	67.08%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.6105	61.05%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6272	62.72%
Acute Oral Toxicity (c)	III	0.6175	61.75%
Estrogen receptor binding	-	0.5762	57.62%
Androgen receptor binding	+	0.6772	67.72%
Thyroid receptor binding	+	0.5430	54.30%
Glucocorticoid receptor binding	-	0.6285	62.85%
Aromatase binding	-	0.5881	58.81%
PPAR gamma	+	0.5640	56.40%
Honey bee toxicity	-	0.8186	81.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9559	95.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.92%	85.30%
CHEMBL1951	P21397	Monoamine oxidase A	92.79%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.75%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.18%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.70%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.02%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.99%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.45%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.04%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.90%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.93%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.82%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.44%	96.77%

Plants that contains it

• Xanthium strumarium

Cross-Links

• PubChem: 14633026
• LOTUS: LTS0108697
• wikiData: Q105251624