Paecilomycine A

Details

• Internal ID: 1aef1136-50a1-47eb-a176-ab675735e856
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (E)-5-[(3S,3aS,4R,5S,7aS)-4-(carboxymethyl)-3,4-dimethyl-6-methylidene-2-oxo-3a,5,7,7a-tetrahydro-3H-1-benzofuran-5-yl]-3-methylpent-2-enoic acid
• InChI: InChI=1S/C19H26O6/c1-10(7-15(20)21)5-6-13-11(2)8-14-17(12(3)18(24)25-14)19(13,4)9-16(22)23/h7,12-14,17H,2,5-6,8-9H2,1,3-4H3,(H,20,21)(H,22,23)/b10-7+/t12-,13-,14-,17+,19+/m0/s1
• InChI Key: CAKFMYXVLXBGIL-JPTZROKLSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₆
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.17293854 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9765	97.65%
Caco-2	+	0.5619	56.19%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6868	68.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7927	79.27%
OATP1B3 inhibitior	+	0.9017	90.17%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6271	62.71%
BSEP inhibitior	-	0.8663	86.63%
P-glycoprotein inhibitior	-	0.7063	70.63%
P-glycoprotein substrate	-	0.6064	60.64%
CYP3A4 substrate	+	0.5928	59.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9146	91.46%
CYP3A4 inhibition	+	0.5824	58.24%
CYP2C9 inhibition	-	0.9213	92.13%
CYP2C19 inhibition	-	0.9194	91.94%
CYP2D6 inhibition	-	0.9406	94.06%
CYP1A2 inhibition	-	0.6624	66.24%
CYP2C8 inhibition	-	0.7083	70.83%
CYP inhibitory promiscuity	-	0.9088	90.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6030	60.30%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9229	92.29%
Skin irritation	+	0.6858	68.58%
Skin corrosion	-	0.9047	90.47%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4450	44.50%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6556	65.56%
skin sensitisation	-	0.7510	75.10%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.5357	53.57%
Acute Oral Toxicity (c)	III	0.5406	54.06%
Estrogen receptor binding	+	0.6509	65.09%
Androgen receptor binding	+	0.6993	69.93%
Thyroid receptor binding	+	0.5300	53.00%
Glucocorticoid receptor binding	+	0.7426	74.26%
Aromatase binding	+	0.5685	56.85%
PPAR gamma	-	0.6060	60.60%
Honey bee toxicity	-	0.7864	78.64%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9937	99.37%

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	96.75%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.46%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.02%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.00%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.21%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.20%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.05%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.76%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.74%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.42%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.95%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.26%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	81.50%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.52%	97.25%
CHEMBL2061	P19793	Retinoid X receptor alpha	80.28%	91.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132565337
• LOTUS: LTS0201435
• wikiData: Q75055096