Cladosin F

Details

• Internal ID: 3642ff10-7643-4446-805c-afb413c313d3
• Taxonomy: Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids
• IUPAC Name: 3-[(3S,5S)-3,5-dihydroxyhexanimidoyl]-4-hydroxy-5-propan-2-ylidenepyrrol-2-one
• InChI: InChI=1S/C13H20N2O4/c1-6(2)11-12(18)10(13(19)15-11)9(14)5-8(17)4-7(3)16/h7-8,14,16-18H,4-5H2,1-3H3,(H,15,19)/t7-,8+/m0/s1
• InChI Key: VNRXNRZJIHCXSW-JGVFFNPUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀N₂O₄
• Molecular Weight: 268.31 g/mol
• Exact Mass: 268.14230712 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.76
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

• 3-((3S,5S)-3,5-dihydroxyhexanimidoyl)-4-hydroxy-5-propan-2-ylidenepyrrol-2-one
• 3-[(3S,5S)-3,5-dihydroxyhexanimidoyl]-4-hydroxy-5-propan-2-ylidenepyrrol-2-one
• RefChem:126703
• CHEBI:214290

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8389	83.89%
Caco-2	-	0.6090	60.90%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6019	60.19%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9277	92.77%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9118	91.18%
P-glycoprotein inhibitior	-	0.9046	90.46%
P-glycoprotein substrate	-	0.6966	69.66%
CYP3A4 substrate	-	0.5328	53.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8785	87.85%
CYP3A4 inhibition	-	0.8980	89.80%
CYP2C9 inhibition	-	0.7967	79.67%
CYP2C19 inhibition	-	0.7705	77.05%
CYP2D6 inhibition	-	0.9194	91.94%
CYP1A2 inhibition	-	0.8243	82.43%
CYP2C8 inhibition	-	0.9733	97.33%
CYP inhibitory promiscuity	-	0.7508	75.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5781	57.81%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.6224	62.24%
Skin irritation	-	0.7686	76.86%
Skin corrosion	-	0.9159	91.59%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7622	76.22%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6709	67.09%
skin sensitisation	-	0.8100	81.00%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6559	65.59%
Acute Oral Toxicity (c)	III	0.5244	52.44%
Estrogen receptor binding	+	0.5926	59.26%
Androgen receptor binding	-	0.5756	57.56%
Thyroid receptor binding	+	0.6050	60.50%
Glucocorticoid receptor binding	+	0.5925	59.25%
Aromatase binding	+	0.5249	52.49%
PPAR gamma	+	0.6082	60.82%
Honey bee toxicity	-	0.9020	90.20%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.6117	61.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.96%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.78%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.56%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.27%	89.34%
CHEMBL1937	Q92769	Histone deacetylase 2	84.39%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.71%	90.08%
CHEMBL255	P29275	Adenosine A2b receptor	82.49%	98.59%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	82.49%	97.88%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.13%	83.10%
CHEMBL3401	O75469	Pregnane X receptor	82.02%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.96%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587257
• LOTUS: LTS0114579
• wikiData: Q77561269