Cladosporin A

Details

• Internal ID: 62c92968-379c-4b25-8b9c-e82bbe70c8a1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: [(1R,4S,5S,11R,14S,15S)-15-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,8,16,18-tetraen-5-yl] acetate
• SMILES (Canonical): CC(=O)OC1C=CC=C2C1N3C(=O)C4(CC5=CC=CC(C5N4C(=O)C3(C2)SC)O)SC
• SMILES (Isomeric): CC(=O)O[C@H]1C=CC=C2[C@@H]1N3C(=O)[C@@]4(CC5=CC=C[C@@H]([C@H]5N4C(=O)[C@@]3(C2)SC)O)SC
• InChI: InChI=1S/C22H24N2O5S2/c1-12(25)29-16-9-5-7-14-11-22(31-3)19(27)23-17-13(6-4-8-15(17)26)10-21(23,30-2)20(28)24(22)18(14)16/h4-9,15-18,26H,10-11H2,1-3H3/t15-,16-,17-,18-,21+,22+/m0/s1
• InChI Key: FPGPKYXTPXMJHN-NEEVBFIGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄N₂O₅S₂
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.11266422 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7894	78.94%
Caco-2	-	0.5868	58.68%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5109	51.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7899	78.99%
BSEP inhibitior	-	0.4701	47.01%
P-glycoprotein inhibitior	+	0.5772	57.72%
P-glycoprotein substrate	-	0.6280	62.80%
CYP3A4 substrate	+	0.5985	59.85%
CYP2C9 substrate	-	0.8316	83.16%
CYP2D6 substrate	-	0.8623	86.23%
CYP3A4 inhibition	-	0.7567	75.67%
CYP2C9 inhibition	-	0.6213	62.13%
CYP2C19 inhibition	-	0.6358	63.58%
CYP2D6 inhibition	-	0.8724	87.24%
CYP1A2 inhibition	-	0.6899	68.99%
CYP2C8 inhibition	-	0.7548	75.48%
CYP inhibitory promiscuity	+	0.5192	51.92%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5183	51.83%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9624	96.24%
Skin irritation	-	0.7475	74.75%
Skin corrosion	-	0.9245	92.45%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4883	48.83%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6449	64.49%
skin sensitisation	-	0.8598	85.98%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6899	68.99%
Acute Oral Toxicity (c)	III	0.5146	51.46%
Estrogen receptor binding	+	0.6817	68.17%
Androgen receptor binding	+	0.7132	71.32%
Thyroid receptor binding	+	0.6176	61.76%
Glucocorticoid receptor binding	+	0.7241	72.41%
Aromatase binding	-	0.5867	58.67%
PPAR gamma	+	0.5319	53.19%
Honey bee toxicity	-	0.7189	71.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.9093	90.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.95%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.77%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.52%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.78%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.29%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.91%	91.19%
CHEMBL4208	P20618	Proteasome component C5	83.87%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.61%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 86290883
• LOTUS: LTS0261159
• wikiData: Q105344712