3,3,12-Trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-9-one

Details

• Internal ID: 5a1e20e5-a54c-4f35-8bba-c6f9601f7bbf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-9-one
• SMILES (Canonical): CC1=COC(=O)C2C1C3C(C3(C)C)CCC2=C
• SMILES (Isomeric): CC1=COC(=O)C2C1C3C(C3(C)C)CCC2=C
• InChI: InChI=1S/C15H20O2/c1-8-5-6-10-13(15(10,3)4)11-9(2)7-17-14(16)12(8)11/h7,10-13H,1,5-6H2,2-4H3
• InChI Key: GBFVXZXYIVKIBN-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: 2.70
• Atomic LogP (AlogP): 3.30
• 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	+	0.9917	99.17%
Caco-2	+	0.6194	61.94%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.4955	49.55%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9731	97.31%
P-glycoprotein inhibitior	-	0.8759	87.59%
P-glycoprotein substrate	-	0.8721	87.21%
CYP3A4 substrate	+	0.5788	57.88%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8500	85.00%
CYP3A4 inhibition	-	0.8779	87.79%
CYP2C9 inhibition	-	0.8273	82.73%
CYP2C19 inhibition	-	0.5530	55.30%
CYP2D6 inhibition	-	0.8907	89.07%
CYP1A2 inhibition	-	0.5310	53.10%
CYP2C8 inhibition	-	0.7720	77.20%
CYP inhibitory promiscuity	-	0.9267	92.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6268	62.68%
Eye corrosion	-	0.9269	92.69%
Eye irritation	-	0.5102	51.02%
Skin irritation	+	0.5706	57.06%
Skin corrosion	-	0.9026	90.26%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4422	44.22%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.7556	75.56%
skin sensitisation	+	0.6741	67.41%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.8311	83.11%
Acute Oral Toxicity (c)	III	0.6815	68.15%
Estrogen receptor binding	+	0.6768	67.68%
Androgen receptor binding	+	0.6193	61.93%
Thyroid receptor binding	-	0.5868	58.68%
Glucocorticoid receptor binding	-	0.6709	67.09%
Aromatase binding	-	0.8307	83.07%
PPAR gamma	-	0.6303	63.03%
Honey bee toxicity	-	0.8379	83.79%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7204	72.04%
Fish aquatic toxicity	+	0.9344	93.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.22%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.11%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.97%	95.56%
CHEMBL1871	P10275	Androgen Receptor	89.57%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.33%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.80%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.77%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.54%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	85.42%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.31%	97.25%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.71%	80.96%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.56%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.32%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.02%	92.94%

Plants that contains it

• Plagiochila parvifolia

Cross-Links

• PubChem: 162878019
• LOTUS: LTS0247922
• wikiData: Q105005835