Fumigatin chlorohydrin

Details

• Internal ID: dce38a6a-4bed-48a9-b138-4ab5335966ab
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 6-chloro-3,5-dihydroxy-2-methoxy-5-methylcyclohex-2-ene-1,4-dione
• SMILES (Canonical): CC1(C(C(=O)C(=C(C1=O)O)OC)Cl)O
• SMILES (Isomeric): CC1(C(C(=O)C(=C(C1=O)O)OC)Cl)O
• InChI: InChI=1S/C8H9ClO5/c1-8(13)6(9)3(10)5(14-2)4(11)7(8)12/h6,11,13H,1-2H3
• InChI Key: RSDSFHMEULFQPZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₉ClO₅
• Molecular Weight: 220.61 g/mol
• Exact Mass: 220.0138511 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.09
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9271	92.71%
Caco-2	-	0.7615	76.15%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8432	84.32%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	-	0.9191	91.91%
P-glycoprotein inhibitior	-	0.9455	94.55%
P-glycoprotein substrate	-	0.9480	94.80%
CYP3A4 substrate	+	0.5301	53.01%
CYP2C9 substrate	-	0.8065	80.65%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.8966	89.66%
CYP2C9 inhibition	-	0.8238	82.38%
CYP2C19 inhibition	-	0.6575	65.75%
CYP2D6 inhibition	-	0.8416	84.16%
CYP1A2 inhibition	-	0.8648	86.48%
CYP2C8 inhibition	-	0.9198	91.98%
CYP inhibitory promiscuity	-	0.8298	82.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7108	71.08%
Carcinogenicity (trinary)	Danger	0.4218	42.18%
Eye corrosion	-	0.9639	96.39%
Eye irritation	+	0.5571	55.71%
Skin irritation	-	0.5606	56.06%
Skin corrosion	-	0.8615	86.15%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7378	73.78%
Micronuclear	+	0.5259	52.59%
Hepatotoxicity	+	0.7461	74.61%
skin sensitisation	-	0.5514	55.14%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.8715	87.15%
Acute Oral Toxicity (c)	III	0.6391	63.91%
Estrogen receptor binding	-	0.5184	51.84%
Androgen receptor binding	-	0.8355	83.55%
Thyroid receptor binding	+	0.5440	54.40%
Glucocorticoid receptor binding	-	0.6934	69.34%
Aromatase binding	-	0.7435	74.35%
PPAR gamma	+	0.5539	55.39%
Honey bee toxicity	-	0.7293	72.93%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9219	92.19%

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	95.60%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.02%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.29%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.23%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.11%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.03%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.68%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.76%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101321356
• LOTUS: LTS0115095
• wikiData: Q77624859