Cladosporiumin H

Details

• Internal ID: 941c8d85-e095-4b45-981c-31fec098982f
• Taxonomy: Organic acids and derivatives > Vinylogous acids
• IUPAC Name: (2S)-3-hydroxy-4-(5-hydroxy-3-methoxyhexanoyl)-2-propan-2-yl-1,2-dihydropyrrol-5-one
• SMILES (Canonical): CC(C)C1C(=C(C(=O)N1)C(=O)CC(CC(C)O)OC)O
• SMILES (Isomeric): CC(C)[C@H]1C(=C(C(=O)N1)C(=O)CC(CC(C)O)OC)O
• InChI: InChI=1S/C14H23NO5/c1-7(2)12-13(18)11(14(19)15-12)10(17)6-9(20-4)5-8(3)16/h7-9,12,16,18H,5-6H2,1-4H3,(H,15,19)/t8?,9?,12-/m0/s1
• InChI Key: VFIOHWSOAKTWFU-KWPJZBAWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₃NO₅
• Molecular Weight: 285.34 g/mol
• Exact Mass: 285.15762283 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.70
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8600	86.00%
Caco-2	-	0.6698	66.98%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6389	63.89%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8462	84.62%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9409	94.09%
P-glycoprotein inhibitior	-	0.9031	90.31%
P-glycoprotein substrate	-	0.6189	61.89%
CYP3A4 substrate	+	0.5055	50.55%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8799	87.99%
CYP3A4 inhibition	-	0.8670	86.70%
CYP2C9 inhibition	-	0.8366	83.66%
CYP2C19 inhibition	-	0.8355	83.55%
CYP2D6 inhibition	-	0.9104	91.04%
CYP1A2 inhibition	-	0.8223	82.23%
CYP2C8 inhibition	-	0.8591	85.91%
CYP inhibitory promiscuity	-	0.8976	89.76%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5953	59.53%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9332	93.32%
Skin irritation	-	0.7826	78.26%
Skin corrosion	-	0.9345	93.45%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7689	76.89%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6030	60.30%
skin sensitisation	-	0.8622	86.22%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6621	66.21%
Acute Oral Toxicity (c)	III	0.4856	48.56%
Estrogen receptor binding	-	0.5460	54.60%
Androgen receptor binding	-	0.5229	52.29%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4782	47.82%
Aromatase binding	-	0.6190	61.90%
PPAR gamma	-	0.5406	54.06%
Honey bee toxicity	-	0.8387	83.87%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.5288	52.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.46%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.63%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.44%	85.14%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.52%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	86.76%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.79%	96.47%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.62%	94.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.27%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.71%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.54%	90.08%
CHEMBL301	P24941	Cyclin-dependent kinase 2	81.48%	91.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.27%	89.34%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.26%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590264
• LOTUS: LTS0241819
• wikiData: Q105285315