7-Carboxyfolipastatin

Details

• Internal ID: d6167d25-6bb3-4b57-b638-0365f5d75c6d
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 1,7-bis(but-2-en-2-yl)-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
• InChI: InChI=1S/C24H24O7/c1-7-10(3)14-9-15(25)12(5)20-17(14)24(29)31-21-13(6)19(26)18(23(27)28)16(11(4)8-2)22(21)30-20/h7-9,25-26H,1-6H3,(H,27,28)
• InChI Key: AQEVIPMAHKXMTE-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₄O₇
• Molecular Weight: 424.40 g/mol
• Exact Mass: 424.15220310 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.58
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9572	95.72%
Caco-2	+	0.5692	56.92%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5129	51.29%
OATP2B1 inhibitior	-	0.7096	70.96%
OATP1B1 inhibitior	+	0.7056	70.56%
OATP1B3 inhibitior	-	0.2161	21.61%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6602	66.02%
P-glycoprotein inhibitior	-	0.5397	53.97%
P-glycoprotein substrate	-	0.8774	87.74%
CYP3A4 substrate	-	0.5238	52.38%
CYP2C9 substrate	-	0.6134	61.34%
CYP2D6 substrate	-	0.9005	90.05%
CYP3A4 inhibition	-	0.7753	77.53%
CYP2C9 inhibition	-	0.5203	52.03%
CYP2C19 inhibition	-	0.6382	63.82%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	-	0.8098	80.98%
CYP2C8 inhibition	+	0.5484	54.84%
CYP inhibitory promiscuity	-	0.5129	51.29%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9643	96.43%
Carcinogenicity (trinary)	Danger	0.5401	54.01%
Eye corrosion	-	0.9909	99.09%
Eye irritation	+	0.7743	77.43%
Skin irritation	-	0.6075	60.75%
Skin corrosion	-	0.9360	93.60%
Ames mutagenesis	+	0.5422	54.22%
Human Ether-a-go-go-Related Gene inhibition	-	0.5082	50.82%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6998	69.98%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6102	61.02%
Acute Oral Toxicity (c)	III	0.3541	35.41%
Estrogen receptor binding	+	0.8392	83.92%
Androgen receptor binding	+	0.5670	56.70%
Thyroid receptor binding	-	0.5413	54.13%
Glucocorticoid receptor binding	+	0.5920	59.20%
Aromatase binding	-	0.5482	54.82%
PPAR gamma	+	0.7167	71.67%
Honey bee toxicity	-	0.9162	91.62%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9940	99.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.37%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.27%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.40%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	93.32%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.47%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.01%	95.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.44%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.34%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.03%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.24%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.50%	97.21%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.76%	93.00%
CHEMBL2535	P11166	Glucose transporter	81.60%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.29%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684021
• LOTUS: LTS0032980
• wikiData: Q103816344