Kinobeon A

Details

• Internal ID: 57e21f28-f27c-48ca-8a58-a09c7125f8ef
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Quinomethanes > P-quinomethanes
• IUPAC Name: 4-[(E)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
• InChI: InChI=1S/C20H20O6/c1-23-15-9-13(10-16(24-2)19(15)21)7-5-6-8-14-11-17(25-3)20(22)18(12-14)26-4/h5-12H,1-4H3/b6-5+
• InChI Key: KQTQOJWCKLPTGL-AATRIKPKSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 155239-87-5
• CHEMBL4793063
• 4-[(E)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
• CHEBI:175575
• BDBM50559086
• 1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene
• 4,4'-(2-Butene-1,4-diylidene)bis(2,6-dimethoxy-2,5-cyclohexadien-1-one), 9CI
• 4-[(2E)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.6702	67.02%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8179	81.79%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9677	96.77%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9026	90.26%
P-glycoprotein inhibitior	+	0.7781	77.81%
P-glycoprotein substrate	-	0.9823	98.23%
CYP3A4 substrate	-	0.6699	66.99%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8132	81.32%
CYP3A4 inhibition	-	0.6899	68.99%
CYP2C9 inhibition	-	0.9333	93.33%
CYP2C19 inhibition	-	0.5632	56.32%
CYP2D6 inhibition	-	0.8911	89.11%
CYP1A2 inhibition	-	0.6324	63.24%
CYP2C8 inhibition	-	0.9408	94.08%
CYP inhibitory promiscuity	+	0.5575	55.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7268	72.68%
Carcinogenicity (trinary)	Non-required	0.5930	59.30%
Eye corrosion	-	0.9376	93.76%
Eye irritation	-	0.6884	68.84%
Skin irritation	-	0.7569	75.69%
Skin corrosion	-	0.9849	98.49%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7012	70.12%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.6677	66.77%
skin sensitisation	-	0.6819	68.19%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.7080	70.80%
Acute Oral Toxicity (c)	IV	0.4726	47.26%
Estrogen receptor binding	+	0.8303	83.03%
Androgen receptor binding	+	0.6589	65.89%
Thyroid receptor binding	+	0.6606	66.06%
Glucocorticoid receptor binding	+	0.5914	59.14%
Aromatase binding	+	0.6143	61.43%
PPAR gamma	-	0.5530	55.30%
Honey bee toxicity	-	0.8694	86.94%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9348	93.48%

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	91.77%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.11%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.85%	85.30%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.97%	96.00%
CHEMBL2535	P11166	Glucose transporter	80.49%	98.75%

Plants that contains it

• Carthamus tinctorius

Cross-Links

• PubChem: 10237057
• LOTUS: LTS0229274
• wikiData: Q105144797