Aogacillin A

Details

• Internal ID: da3a0ec8-115e-4fcf-80cb-c4ee51726865
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (3S,6R)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione
• SMILES (Canonical): CCC1CCCC(C12C(=C)C(=O)C(C(=O)O2)(C)O)C
• SMILES (Isomeric): CCC1CCCC([C@]12C(=C)C(=O)[C@](C(=O)O2)(C)O)C
• InChI: InChI=1S/C15H22O4/c1-5-11-8-6-7-9(2)15(11)10(3)12(16)14(4,18)13(17)19-15/h9,11,18H,3,5-8H2,1-2,4H3/t9?,11?,14-,15-/m0/s1
• InChI Key: BOSZFTJTEITMLK-AUJFDVQTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9572	95.72%
Caco-2	+	0.7531	75.31%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5740	57.40%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.8990	89.90%
OATP1B3 inhibitior	+	0.8874	88.74%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9786	97.86%
P-glycoprotein inhibitior	-	0.8471	84.71%
P-glycoprotein substrate	-	0.8661	86.61%
CYP3A4 substrate	+	0.5369	53.69%
CYP2C9 substrate	-	0.6085	60.85%
CYP2D6 substrate	-	0.8624	86.24%
CYP3A4 inhibition	-	0.6058	60.58%
CYP2C9 inhibition	-	0.9005	90.05%
CYP2C19 inhibition	-	0.8059	80.59%
CYP2D6 inhibition	-	0.9337	93.37%
CYP1A2 inhibition	-	0.7914	79.14%
CYP2C8 inhibition	-	0.8718	87.18%
CYP inhibitory promiscuity	-	0.9339	93.39%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6740	67.40%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.5391	53.91%
Skin irritation	+	0.5485	54.85%
Skin corrosion	-	0.9335	93.35%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5127	51.27%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.7430	74.30%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5752	57.52%
Acute Oral Toxicity (c)	III	0.6877	68.77%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6078	60.78%
Thyroid receptor binding	+	0.5829	58.29%
Glucocorticoid receptor binding	-	0.5449	54.49%
Aromatase binding	-	0.6896	68.96%
PPAR gamma	-	0.6985	69.85%
Honey bee toxicity	-	0.9399	93.99%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9966	99.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.99%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.48%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.54%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.14%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.97%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL1871	P10275	Androgen Receptor	85.64%	96.43%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.00%	96.38%
CHEMBL1902	P62942	FK506-binding protein 1A	84.77%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.39%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.89%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.60%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	81.42%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584834
• LOTUS: LTS0206653
• wikiData: Q77376663