4,9-Dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one

Details

• Internal ID: 178f42d0-52a6-4074-a2e9-5c0accb70197
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: 4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one
• InChI: InChI=1S/C15H20O2/c1-7-9-4-12(9)15(3)6-13-10(5-11(7)15)8(2)14(16)17-13/h8-13H,1,4-6H2,2-3H3
• InChI Key: RSWVMZKBKXVEIB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.5554	55.54%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4665	46.65%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.8765	87.65%
OATP1B3 inhibitior	+	0.9127	91.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8991	89.91%
P-glycoprotein inhibitior	-	0.9076	90.76%
P-glycoprotein substrate	-	0.8021	80.21%
CYP3A4 substrate	+	0.6200	62.00%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8502	85.02%
CYP3A4 inhibition	+	0.5252	52.52%
CYP2C9 inhibition	-	0.9293	92.93%
CYP2C19 inhibition	+	0.6785	67.85%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	+	0.6567	65.67%
CYP2C8 inhibition	-	0.9225	92.25%
CYP inhibitory promiscuity	-	0.6990	69.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4798	47.98%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.7761	77.61%
Skin irritation	-	0.5492	54.92%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5833	58.33%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	+	0.6373	63.73%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6886	68.86%
Acute Oral Toxicity (c)	III	0.6523	65.23%
Estrogen receptor binding	+	0.6513	65.13%
Androgen receptor binding	+	0.6420	64.20%
Thyroid receptor binding	-	0.5353	53.53%
Glucocorticoid receptor binding	+	0.6833	68.33%
Aromatase binding	-	0.6475	64.75%
PPAR gamma	-	0.6284	62.84%
Honey bee toxicity	-	0.6476	64.76%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9971	99.71%

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	93.37%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.19%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.43%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.88%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.80%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.22%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.19%	100.00%
CHEMBL1871	P10275	Androgen Receptor	81.36%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.70%	94.45%

Plants that contains it

• Pinalia floribunda

Cross-Links

• PubChem: 163084896
• LOTUS: LTS0057969
• wikiData: Q105244932