Axinysone E

Details

• Internal ID: b1a8efc5-500e-42cc-afc2-610042162a47
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (2R,4S,5S,7R,8S,9S)-6,6,8,9-tetramethyl-3-oxatetracyclo[6.4.0.02,4.05,7]dodec-1(12)-en-11-one
• SMILES (Canonical): CC1CC(=O)C=C2C1(C3C(C3(C)C)C4C2O4)C
• SMILES (Isomeric): C[C@H]1CC(=O)C=C2[C@@]1([C@@H]3[C@@H](C3(C)C)[C@H]4[C@@H]2O4)C
• InChI: InChI=1S/C15H20O2/c1-7-5-8(16)6-9-11-12(17-11)10-13(14(10,2)3)15(7,9)4/h6-7,10-13H,5H2,1-4H3/t7-,10-,11+,12-,13+,15+/m0/s1
• InChI Key: VWHKRJDIXZCEGF-YAHBZEKOSA-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): 29.60 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEMBL462091

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7787	77.87%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5464	54.64%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8879	88.79%
OATP1B3 inhibitior	+	0.9771	97.71%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9067	90.67%
P-glycoprotein inhibitior	-	0.7402	74.02%
P-glycoprotein substrate	-	0.8452	84.52%
CYP3A4 substrate	+	0.5590	55.90%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	-	0.8126	81.26%
CYP2C9 inhibition	-	0.7675	76.75%
CYP2C19 inhibition	+	0.5225	52.25%
CYP2D6 inhibition	-	0.8786	87.86%
CYP1A2 inhibition	-	0.5839	58.39%
CYP2C8 inhibition	-	0.8823	88.23%
CYP inhibitory promiscuity	-	0.5929	59.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8713	87.13%
Carcinogenicity (trinary)	Non-required	0.5054	50.54%
Eye corrosion	-	0.9759	97.59%
Eye irritation	-	0.8749	87.49%
Skin irritation	-	0.5667	56.67%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5481	54.81%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5886	58.86%
skin sensitisation	+	0.6799	67.99%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.8025	80.25%
Acute Oral Toxicity (c)	III	0.6658	66.58%
Estrogen receptor binding	-	0.5712	57.12%
Androgen receptor binding	+	0.5880	58.80%
Thyroid receptor binding	-	0.5230	52.30%
Glucocorticoid receptor binding	-	0.5645	56.45%
Aromatase binding	-	0.6330	63.30%
PPAR gamma	+	0.5245	52.45%
Honey bee toxicity	-	0.8404	84.04%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9576	95.76%

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	97.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.02%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.77%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.70%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	85.82%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.70%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	85.42%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.03%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.10%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.09%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.27%	99.23%
CHEMBL3045	P05771	Protein kinase C beta	81.00%	97.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.75%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.65%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25179928
• LOTUS: LTS0040097
• wikiData: Q105298088