Botrysphone C

Details

• Internal ID: fb5ee50d-40e3-4dd3-8c65-bf909ad32db2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4S,5S,6R)-4-chloro-3-ethoxy-5,6-dihydroxycyclohex-2-en-1-one
• SMILES (Canonical): CCOC1=CC(=O)C(C(C1Cl)O)O
• SMILES (Isomeric): CCOC1=CC(=O)[C@@H]([C@@H]([C@@H]1Cl)O)O
• InChI: InChI=1S/C8H11ClO4/c1-2-13-5-3-4(10)7(11)8(12)6(5)9/h3,6-8,11-12H,2H2,1H3/t6-,7+,8-/m1/s1
• InChI Key: JJILKKLTNUEUTF-GJMOJQLCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₁ClO₄
• Molecular Weight: 206.62 g/mol
• Exact Mass: 206.0345865 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.18
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• (4S,5S,6R)-4-chloro-3-ethoxy-5,6-dihydroxycyclohex-2-en-1-one
• RefChem:121144
• CHEBI:207779

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9791	97.91%
Caco-2	-	0.6061	60.61%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8830	88.30%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9026	90.26%
OATP1B3 inhibitior	+	0.9543	95.43%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8114	81.14%
P-glycoprotein inhibitior	-	0.9499	94.99%
P-glycoprotein substrate	-	0.9578	95.78%
CYP3A4 substrate	-	0.5330	53.30%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.8626	86.26%
CYP3A4 inhibition	-	0.9396	93.96%
CYP2C9 inhibition	-	0.7275	72.75%
CYP2C19 inhibition	-	0.6372	63.72%
CYP2D6 inhibition	-	0.8052	80.52%
CYP1A2 inhibition	+	0.5448	54.48%
CYP2C8 inhibition	-	0.9262	92.62%
CYP inhibitory promiscuity	-	0.7035	70.35%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7343	73.43%
Carcinogenicity (trinary)	Non-required	0.6106	61.06%
Eye corrosion	-	0.9545	95.45%
Eye irritation	-	0.8289	82.89%
Skin irritation	-	0.5802	58.02%
Skin corrosion	-	0.8736	87.36%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7526	75.26%
Micronuclear	-	0.5634	56.34%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.5088	50.88%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6230	62.30%
Acute Oral Toxicity (c)	III	0.6874	68.74%
Estrogen receptor binding	-	0.5135	51.35%
Androgen receptor binding	-	0.6856	68.56%
Thyroid receptor binding	-	0.5502	55.02%
Glucocorticoid receptor binding	-	0.5371	53.71%
Aromatase binding	-	0.8810	88.10%
PPAR gamma	-	0.6230	62.30%
Honey bee toxicity	-	0.8396	83.96%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9594	95.94%

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	92.58%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.41%	89.34%
CHEMBL2581	P07339	Cathepsin D	87.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.59%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.36%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.08%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.55%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.99%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.48%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132487893
• LOTUS: LTS0148038
• wikiData: Q105129676