(3E)-3-hexa-2,4-diynylidenespiro[4.4]non-1-ene-4,9-dione

Details

• Internal ID: aaa26c97-24a4-4759-a576-2feb782d9c4c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (3E)-3-hexa-2,4-diynylidenespiro[4.4]non-1-ene-4,9-dione
• InChI: InChI=1S/C15H12O2/c1-2-3-4-5-7-12-9-11-15(14(12)17)10-6-8-13(15)16/h7,9,11H,6,8,10H2,1H3/b12-7+
• InChI Key: BHWCDCASVQVNOX-KPKJPENVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₂
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.083729621 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.5205	52.05%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7115	71.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9075	90.75%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8086	80.86%
P-glycoprotein inhibitior	-	0.9758	97.58%
P-glycoprotein substrate	-	0.8893	88.93%
CYP3A4 substrate	+	0.5213	52.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8571	85.71%
CYP3A4 inhibition	-	0.8102	81.02%
CYP2C9 inhibition	-	0.8566	85.66%
CYP2C19 inhibition	-	0.7766	77.66%
CYP2D6 inhibition	-	0.9246	92.46%
CYP1A2 inhibition	-	0.7802	78.02%
CYP2C8 inhibition	-	0.9161	91.61%
CYP inhibitory promiscuity	-	0.8847	88.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7954	79.54%
Carcinogenicity (trinary)	Non-required	0.4538	45.38%
Eye corrosion	-	0.8303	83.03%
Eye irritation	-	0.6011	60.11%
Skin irritation	+	0.5297	52.97%
Skin corrosion	-	0.8908	89.08%
Ames mutagenesis	-	0.6448	64.48%
Human Ether-a-go-go-Related Gene inhibition	-	0.6858	68.58%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5591	55.91%
skin sensitisation	+	0.5924	59.24%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5271	52.71%
Acute Oral Toxicity (c)	III	0.6518	65.18%
Estrogen receptor binding	-	0.8094	80.94%
Androgen receptor binding	-	0.6144	61.44%
Thyroid receptor binding	-	0.5966	59.66%
Glucocorticoid receptor binding	-	0.6811	68.11%
Aromatase binding	-	0.6036	60.36%
PPAR gamma	-	0.6415	64.15%
Honey bee toxicity	-	0.8715	87.15%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.6948	69.48%

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	88.35%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.05%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	87.17%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.94%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	83.67%	90.17%

Plants that contains it

• Euphorbia lathyris

Cross-Links

• PubChem: 5318038
• NPASS: NPC106253