Cladosporiumin D

Details

• Internal ID: 5a0bad68-b2dc-4413-b682-e17035171875
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: (3R)-3-hydroxy-3-[(E)-5-hydroxyhex-2-enyl]-5-propan-2-ylidenepyrrolidine-2,4-dione
• SMILES (Canonical): CC(CC=CCC1(C(=O)C(=C(C)C)NC1=O)O)O
• SMILES (Isomeric): CC(C/C=C/C[C@]1(C(=O)C(=C(C)C)NC1=O)O)O
• InChI: InChI=1S/C13H19NO4/c1-8(2)10-11(16)13(18,12(17)14-10)7-5-4-6-9(3)15/h4-5,9,15,18H,6-7H2,1-3H3,(H,14,17)/b5-4+/t9?,13-/m1/s1
• InChI Key: NXCWLTILNLZQKH-HXJPCDODSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₄
• Molecular Weight: 253.29 g/mol
• Exact Mass: 253.13140809 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.43
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8400	84.00%
Caco-2	-	0.6970	69.70%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7257	72.57%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9348	93.48%
OATP1B3 inhibitior	+	0.9374	93.74%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8280	82.80%
P-glycoprotein inhibitior	-	0.9357	93.57%
P-glycoprotein substrate	-	0.8950	89.50%
CYP3A4 substrate	-	0.5996	59.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8926	89.26%
CYP3A4 inhibition	-	0.9709	97.09%
CYP2C9 inhibition	-	0.8686	86.86%
CYP2C19 inhibition	-	0.8369	83.69%
CYP2D6 inhibition	-	0.9140	91.40%
CYP1A2 inhibition	-	0.8767	87.67%
CYP2C8 inhibition	-	0.9711	97.11%
CYP inhibitory promiscuity	-	0.8626	86.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5568	55.68%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9476	94.76%
Skin irritation	-	0.7595	75.95%
Skin corrosion	-	0.9169	91.69%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7511	75.11%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8271	82.71%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5301	53.01%
Acute Oral Toxicity (c)	III	0.4544	45.44%
Estrogen receptor binding	-	0.7201	72.01%
Androgen receptor binding	-	0.6991	69.91%
Thyroid receptor binding	-	0.6225	62.25%
Glucocorticoid receptor binding	-	0.6614	66.14%
Aromatase binding	-	0.4937	49.37%
PPAR gamma	-	0.6326	63.26%
Honey bee toxicity	-	0.9444	94.44%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.3771	37.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.88%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.47%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.34%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.14%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.42%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.40%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	81.17%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.97%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590260
• LOTUS: LTS0139736
• wikiData: Q105186944