Alternarosin A

Details

• Internal ID: bd341c61-5d65-4cfe-8eed-888a2bfd0e53
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: [(1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraen-5-yl] acetate
• InChI: InChI=1S/C22H24N2O7S2/c1-12(25)31-16-5-7-30-11-14-9-22(33-3)19(27)23-17-13(10-29-6-4-15(17)26)8-21(23,32-2)20(28)24(22)18(14)16/h4-7,10-11,15-18,26H,8-9H2,1-3H3/t15-,16-,17-,18-,21+,22+/m0/s1
• InChI Key: FKTWUGWPZKJARC-NEEVBFIGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄N₂O₇S₂
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.10249346 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 9
• 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	+	0.6693	66.93%
Caco-2	-	0.6347	63.47%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4128	41.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8847	88.47%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7811	78.11%
P-glycoprotein inhibitior	+	0.7218	72.18%
P-glycoprotein substrate	-	0.6272	62.72%
CYP3A4 substrate	+	0.6101	61.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8463	84.63%
CYP3A4 inhibition	-	0.8993	89.93%
CYP2C9 inhibition	-	0.7397	73.97%
CYP2C19 inhibition	-	0.7248	72.48%
CYP2D6 inhibition	-	0.8945	89.45%
CYP1A2 inhibition	-	0.7126	71.26%
CYP2C8 inhibition	-	0.7889	78.89%
CYP inhibitory promiscuity	-	0.7920	79.20%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5357	53.57%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.9434	94.34%
Skin irritation	-	0.7475	74.75%
Skin corrosion	-	0.9207	92.07%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4343	43.43%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8472	84.72%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.6174	61.74%
Acute Oral Toxicity (c)	III	0.5081	50.81%
Estrogen receptor binding	+	0.7501	75.01%
Androgen receptor binding	+	0.7210	72.10%
Thyroid receptor binding	+	0.6511	65.11%
Glucocorticoid receptor binding	+	0.7477	74.77%
Aromatase binding	-	0.5592	55.92%
PPAR gamma	+	0.5756	57.56%
Honey bee toxicity	-	0.7707	77.07%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.8506	85.06%

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	96.63%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.11%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.25%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.11%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.50%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.10%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.72%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.25%	91.19%
CHEMBL4208	P20618	Proteasome component C5	82.97%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.06%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.52%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44478683
• LOTUS: LTS0151291
• wikiData: Q75057939