3-Hexa-2,4-diynylisochromen-1-one

Details

• Internal ID: 97eca852-54e5-44a4-adbc-db90555c5239
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 3-hexa-2,4-diynylisochromen-1-one
• InChI: InChI=1S/C15H10O2/c1-2-3-4-5-9-13-11-12-8-6-7-10-14(12)15(16)17-13/h6-8,10-11H,9H2,1H3
• InChI Key: FJSOVVPJGNGGAJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₂
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.8273	82.73%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5643	56.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9071	90.71%
OATP1B3 inhibitior	+	0.9736	97.36%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7967	79.67%
P-glycoprotein inhibitior	-	0.9350	93.50%
P-glycoprotein substrate	-	0.9156	91.56%
CYP3A4 substrate	-	0.5423	54.23%
CYP2C9 substrate	-	0.5890	58.90%
CYP2D6 substrate	-	0.8553	85.53%
CYP3A4 inhibition	-	0.6811	68.11%
CYP2C9 inhibition	-	0.6980	69.80%
CYP2C19 inhibition	-	0.6092	60.92%
CYP2D6 inhibition	-	0.9455	94.55%
CYP1A2 inhibition	+	0.8871	88.71%
CYP2C8 inhibition	-	0.7475	74.75%
CYP inhibitory promiscuity	-	0.6341	63.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8413	84.13%
Carcinogenicity (trinary)	Warning	0.4204	42.04%
Eye corrosion	-	0.8852	88.52%
Eye irritation	+	0.6975	69.75%
Skin irritation	+	0.5510	55.10%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	+	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7401	74.01%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.7542	75.42%
skin sensitisation	-	0.5872	58.72%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6615	66.15%
Acute Oral Toxicity (c)	III	0.7448	74.48%
Estrogen receptor binding	-	0.4752	47.52%
Androgen receptor binding	+	0.8089	80.89%
Thyroid receptor binding	-	0.4880	48.80%
Glucocorticoid receptor binding	-	0.6139	61.39%
Aromatase binding	+	0.7872	78.72%
PPAR gamma	+	0.5465	54.65%
Honey bee toxicity	-	0.9206	92.06%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.7446	74.46%

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	96.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.80%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.41%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.23%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.32%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.33%	93.65%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.86%	95.50%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.69%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.67%	94.00%

Plants that contains it

• Artemisia xerophytica

Cross-Links

• PubChem: 163017976
• LOTUS: LTS0196584
• wikiData: Q104996308