(6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate

Details

• Internal ID: eb72adf5-0727-4f85-ba20-b4c6d3a4b1bb
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
• InChI: InChI=1S/C17H18O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,12,14-16H,3,6H2,1-2,4H3
• InChI Key: YFPJBKYKFAPKTA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₅
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.11542367 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 5
• 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	+	0.9904	99.04%
Caco-2	+	0.5899	58.99%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5040	50.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9251	92.51%
OATP1B3 inhibitior	+	0.8981	89.81%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9112	91.12%
P-glycoprotein inhibitior	-	0.7232	72.32%
P-glycoprotein substrate	-	0.7925	79.25%
CYP3A4 substrate	+	0.5817	58.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9057	90.57%
CYP3A4 inhibition	-	0.6703	67.03%
CYP2C9 inhibition	-	0.8442	84.42%
CYP2C19 inhibition	-	0.8053	80.53%
CYP2D6 inhibition	-	0.9568	95.68%
CYP1A2 inhibition	-	0.5318	53.18%
CYP2C8 inhibition	-	0.7261	72.61%
CYP inhibitory promiscuity	-	0.8184	81.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.4884	48.84%
Eye corrosion	-	0.9293	92.93%
Eye irritation	-	0.5423	54.23%
Skin irritation	-	0.6556	65.56%
Skin corrosion	-	0.9318	93.18%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4113	41.13%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.7745	77.45%
skin sensitisation	-	0.6496	64.96%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.8166	81.66%
Acute Oral Toxicity (c)	II	0.3904	39.04%
Estrogen receptor binding	+	0.5435	54.35%
Androgen receptor binding	+	0.6034	60.34%
Thyroid receptor binding	-	0.5239	52.39%
Glucocorticoid receptor binding	-	0.5644	56.44%
Aromatase binding	-	0.7795	77.95%
PPAR gamma	-	0.5566	55.66%
Honey bee toxicity	-	0.7767	77.67%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5150	51.50%
Fish aquatic toxicity	+	0.9758	97.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.38%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.90%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.75%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.55%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.32%	99.23%
CHEMBL2581	P07339	Cathepsin D	87.49%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.38%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.54%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.50%	94.00%

Plants that contains it

• Bishopanthus soliceps

Cross-Links

• PubChem: 13918463
• LOTUS: LTS0174853
• wikiData: Q105347729