Cladospamide A

Details

• Internal ID: cf786b3c-4f32-4eb9-ba27-130187dc7be0
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: N-[(3S,9Z)-10-methyl-2,8-dioxo-1-oxa-7-azacyclododec-9-en-3-yl]acetamide
• SMILES (Canonical): CC1=CC(=O)NCCCC(C(=O)OCC1)NC(=O)C
• SMILES (Isomeric): C/C/1=C/C(=O)NCCC[C@@H](C(=O)OCC1)NC(=O)C
• InChI: InChI=1S/C13H20N2O4/c1-9-5-7-19-13(18)11(15-10(2)16)4-3-6-14-12(17)8-9/h8,11H,3-7H2,1-2H3,(H,14,17)(H,15,16)/b9-8-/t11-/m0/s1
• InChI Key: PFZSUEHMJHTMIM-IQQGHNRFSA-N
• Popularity: 0 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): 84.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.28
• H-Bond Acceptor: 4
• 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	+	0.9096	90.96%
Caco-2	+	0.7314	73.14%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4657	46.57%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9078	90.78%
OATP1B3 inhibitior	+	0.9291	92.91%
MATE1 inhibitior	-	0.9054	90.54%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9167	91.67%
P-glycoprotein inhibitior	-	0.9068	90.68%
P-glycoprotein substrate	-	0.5122	51.22%
CYP3A4 substrate	+	0.5490	54.90%
CYP2C9 substrate	-	0.6194	61.94%
CYP2D6 substrate	-	0.8963	89.63%
CYP3A4 inhibition	-	0.9704	97.04%
CYP2C9 inhibition	-	0.9045	90.45%
CYP2C19 inhibition	-	0.8739	87.39%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.8983	89.83%
CYP2C8 inhibition	-	0.8536	85.36%
CYP inhibitory promiscuity	-	0.9774	97.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.5966	59.66%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.9425	94.25%
Skin irritation	-	0.7714	77.14%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8485	84.85%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4774	47.74%
Acute Oral Toxicity (c)	III	0.6076	60.76%
Estrogen receptor binding	-	0.5441	54.41%
Androgen receptor binding	+	0.6198	61.98%
Thyroid receptor binding	-	0.5691	56.91%
Glucocorticoid receptor binding	-	0.6647	66.47%
Aromatase binding	-	0.7865	78.65%
PPAR gamma	-	0.6635	66.35%
Honey bee toxicity	-	0.9103	91.03%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.6962	69.62%

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	96.59%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.62%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.43%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	86.62%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.52%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.97%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.83%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.71%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.30%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.20%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.68%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.04%	90.08%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.85%	81.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.15%	93.04%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.00%	89.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683425
• LOTUS: LTS0036829
• wikiData: Q105208261