Falconensin H

Details

• Internal ID: 908b87c9-6b6e-429d-9b6b-84724c9a5edb
• Taxonomy: Organoheterocyclic compounds > Azaphilones
• IUPAC Name: [(7S)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate
• InChI: InChI=1S/C22H18Cl2O7/c1-5-6-12-7-11-8-14(25)22(3,20(27)13(11)9-30-12)31-21(28)15-10(2)16(23)18(26)17(24)19(15)29-4/h5-9,26H,1-4H3/b6-5+/t22-/m0/s1
• InChI Key: RVIUMLKZEHDPCJ-BDNZGDGKSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₈Cl₂O₇
• Molecular Weight: 465.30 g/mol
• Exact Mass: 464.0429583 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.38
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6332	63.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.6962	69.62%
OATP1B3 inhibitior	+	0.9017	90.17%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8352	83.52%
P-glycoprotein inhibitior	+	0.7122	71.22%
P-glycoprotein substrate	-	0.6059	60.59%
CYP3A4 substrate	+	0.6926	69.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8820	88.20%
CYP3A4 inhibition	-	0.7212	72.12%
CYP2C9 inhibition	-	0.7337	73.37%
CYP2C19 inhibition	-	0.6108	61.08%
CYP2D6 inhibition	-	0.8756	87.56%
CYP1A2 inhibition	-	0.7522	75.22%
CYP2C8 inhibition	+	0.7469	74.69%
CYP inhibitory promiscuity	-	0.5596	55.96%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8547	85.47%
Carcinogenicity (trinary)	Danger	0.7359	73.59%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.8776	87.76%
Skin irritation	-	0.6450	64.50%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7583	75.83%
Micronuclear	+	0.5759	57.59%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.7953	79.53%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6936	69.36%
Acute Oral Toxicity (c)	III	0.5449	54.49%
Estrogen receptor binding	+	0.8760	87.60%
Androgen receptor binding	+	0.6723	67.23%
Thyroid receptor binding	+	0.6756	67.56%
Glucocorticoid receptor binding	+	0.7822	78.22%
Aromatase binding	+	0.5215	52.15%
PPAR gamma	+	0.8313	83.13%
Honey bee toxicity	-	0.8559	85.59%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9906	99.06%

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	99.29%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.89%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	91.69%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.37%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.86%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.10%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.91%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.41%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.22%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.86%	96.00%
CHEMBL3194	P02766	Transthyretin	82.67%	90.71%
CHEMBL4208	P20618	Proteasome component C5	82.32%	90.00%
CHEMBL2039	P27338	Monoamine oxidase B	81.86%	92.51%
CHEMBL1871	P10275	Androgen Receptor	80.43%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.21%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102505973
• LOTUS: LTS0199686
• wikiData: Q105246063