Kuehneromycin A

Details

• Internal ID: a92ded84-513a-418d-a526-2560fc318430
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde
• InChI: InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1
• InChI Key: MJBAYHFPSTXRRG-LIBKGXAOSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.5972	59.72%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7433	74.33%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8915	89.15%
OATP1B3 inhibitior	+	0.9094	90.94%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.9398	93.98%
P-glycoprotein inhibitior	-	0.9109	91.09%
P-glycoprotein substrate	-	0.8655	86.55%
CYP3A4 substrate	+	0.5929	59.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8836	88.36%
CYP3A4 inhibition	-	0.8422	84.22%
CYP2C9 inhibition	-	0.8949	89.49%
CYP2C19 inhibition	-	0.9182	91.82%
CYP2D6 inhibition	-	0.9246	92.46%
CYP1A2 inhibition	-	0.8195	81.95%
CYP2C8 inhibition	-	0.7967	79.67%
CYP inhibitory promiscuity	-	0.9379	93.79%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5713	57.13%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.9137	91.37%
Skin irritation	-	0.5530	55.30%
Skin corrosion	-	0.8871	88.71%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7440	74.40%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	-	0.6892	68.92%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7619	76.19%
Acute Oral Toxicity (c)	III	0.5286	52.86%
Estrogen receptor binding	+	0.5908	59.08%
Androgen receptor binding	-	0.4835	48.35%
Thyroid receptor binding	-	0.5810	58.10%
Glucocorticoid receptor binding	-	0.6076	60.76%
Aromatase binding	-	0.7720	77.20%
PPAR gamma	+	0.6172	61.72%
Honey bee toxicity	-	0.8963	89.63%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9916	99.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.79%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	91.29%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.83%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.43%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.21%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.08%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	80.32%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.15%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11334925
• LOTUS: LTS0259523
• wikiData: Q105165326