Munronin F

Details

• Internal ID: c7687414-5ff0-471c-bfb9-86a70fd3f211
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (1R,3S,5R,7R,8R,9R,10R,15R)-9-acetyloxy-15-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-ene-7-carboxylic acid
• InChI: InChI=1S/C25H30O9/c1-11-18-19(32-16(27)7-8-23(18,5)14-10-17(28)34-22(14,3)4)20(31-12(2)26)24(6)13(21(29)30)9-15-25(11,24)33-15/h7-8,13-15,18-20H,1,9-10H2,2-6H3,(H,29,30)/t13-,14-,15+,18+,19+,20-,23-,24+,25+/m0/s1
• InChI Key: JFTDXHGGRUSWJT-YBEVKQJRSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₉
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.18898253 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL2269408

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9832	98.32%
Caco-2	-	0.7161	71.61%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7322	73.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8427	84.27%
OATP1B3 inhibitior	-	0.2697	26.97%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7375	73.75%
P-glycoprotein inhibitior	+	0.6744	67.44%
P-glycoprotein substrate	+	0.5201	52.01%
CYP3A4 substrate	+	0.6822	68.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8960	89.60%
CYP3A4 inhibition	+	0.8058	80.58%
CYP2C9 inhibition	-	0.7919	79.19%
CYP2C19 inhibition	-	0.7584	75.84%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.8885	88.85%
CYP2C8 inhibition	+	0.5865	58.65%
CYP inhibitory promiscuity	-	0.8398	83.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5373	53.73%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.8981	89.81%
Skin irritation	-	0.6652	66.52%
Skin corrosion	-	0.8910	89.10%
Ames mutagenesis	-	0.5670	56.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6048	60.48%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7223	72.23%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6309	63.09%
Acute Oral Toxicity (c)	III	0.3921	39.21%
Estrogen receptor binding	+	0.6867	68.67%
Androgen receptor binding	+	0.7221	72.21%
Thyroid receptor binding	+	0.5569	55.69%
Glucocorticoid receptor binding	+	0.8031	80.31%
Aromatase binding	+	0.6442	64.42%
PPAR gamma	+	0.7043	70.43%
Honey bee toxicity	-	0.7468	74.68%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9806	98.06%

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	96.69%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.26%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	94.03%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.56%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.57%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.10%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.46%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.85%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.91%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.80%	96.09%

Plants that contains it

• Munronia pinnata

Cross-Links

• PubChem: 11081242
• LOTUS: LTS0264706
• wikiData: Q105126997