(1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one

Details

• Internal ID: d4cb96ab-cea7-4917-8eee-4681f0637ff9
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1S,2S,4S,12S)-3,3,12-trimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-8-en-11-one
• InChI: InChI=1S/C15H20O2/c1-8-5-6-11-13(15(11,3)4)12-9(2)14(16)17-7-10(8)12/h7,9,11-13H,1,5-6H2,2-4H3/t9-,11-,12-,13-/m0/s1
• InChI Key: LXPUJSMWDAWZIJ-BQUFFADESA-N
• Popularity: 2 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: 2.90
• 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	+	0.9924	99.24%
Caco-2	+	0.7638	76.38%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4591	45.91%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8629	86.29%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9795	97.95%
P-glycoprotein inhibitior	-	0.9122	91.22%
P-glycoprotein substrate	-	0.8840	88.40%
CYP3A4 substrate	+	0.5599	55.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8688	86.88%
CYP3A4 inhibition	-	0.8630	86.30%
CYP2C9 inhibition	-	0.8314	83.14%
CYP2C19 inhibition	-	0.6179	61.79%
CYP2D6 inhibition	-	0.8903	89.03%
CYP1A2 inhibition	+	0.5618	56.18%
CYP2C8 inhibition	-	0.8081	80.81%
CYP inhibitory promiscuity	-	0.9026	90.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6072	60.72%
Eye corrosion	-	0.9561	95.61%
Eye irritation	-	0.6172	61.72%
Skin irritation	+	0.5491	54.91%
Skin corrosion	-	0.8950	89.50%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5429	54.29%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.6233	62.33%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.8224	82.24%
Acute Oral Toxicity (c)	III	0.6862	68.62%
Estrogen receptor binding	+	0.6592	65.92%
Androgen receptor binding	+	0.5655	56.55%
Thyroid receptor binding	-	0.6906	69.06%
Glucocorticoid receptor binding	-	0.5877	58.77%
Aromatase binding	-	0.8313	83.13%
PPAR gamma	-	0.7764	77.64%
Honey bee toxicity	-	0.8351	83.51%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.9663	96.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.70%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.85%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.62%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.63%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.57%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.32%	97.25%
CHEMBL1871	P10275	Androgen Receptor	83.95%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.88%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.16%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.79%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.67%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.32%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.19%	95.89%

Plants that contains it

• Plagiochila cristata

Cross-Links

• PubChem: 102446059
• LOTUS: LTS0058108
• wikiData: Q105159008