(1,2,5-Trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-3,5-diene-12,2'-oxirane]-11-yl) but-2-enoate

Details

• Internal ID: d10a430e-f652-4ba2-96ba-a093caaa51f2
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-3,5-diene-12,2'-oxirane]-11-yl) but-2-enoate
• InChI: InChI=1S/C19H24O4/c1-5-6-16(20)23-14-10-15-19(11-21-19)18(14,4)17(3)8-7-12(2)9-13(17)22-15/h5-9,13-15H,10-11H2,1-4H3
• InChI Key: LRZPVTZOUNOLKP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.7433	74.33%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6950	69.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8548	85.48%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4748	47.48%
P-glycoprotein inhibitior	-	0.6921	69.21%
P-glycoprotein substrate	-	0.6015	60.15%
CYP3A4 substrate	+	0.6457	64.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8896	88.96%
CYP3A4 inhibition	-	0.8438	84.38%
CYP2C9 inhibition	-	0.9232	92.32%
CYP2C19 inhibition	-	0.8337	83.37%
CYP2D6 inhibition	-	0.9420	94.20%
CYP1A2 inhibition	-	0.6983	69.83%
CYP2C8 inhibition	+	0.4931	49.31%
CYP inhibitory promiscuity	-	0.8135	81.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6721	67.21%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9481	94.81%
Skin irritation	-	0.6570	65.70%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4243	42.43%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6959	69.59%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5342	53.42%
Acute Oral Toxicity (c)	IV	0.4381	43.81%
Estrogen receptor binding	+	0.8638	86.38%
Androgen receptor binding	+	0.6036	60.36%
Thyroid receptor binding	+	0.5428	54.28%
Glucocorticoid receptor binding	+	0.6056	60.56%
Aromatase binding	+	0.5735	57.35%
PPAR gamma	-	0.4859	48.59%
Honey bee toxicity	-	0.7708	77.08%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9759	97.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.61%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.75%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.53%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.94%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.83%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	84.54%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	83.35%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.71%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.64%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.47%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163064784
• LOTUS: LTS0051793
• wikiData: Q104171268