3,6,9-Trimethylazuleno[4,5-b]furan-2,7-dione

Details

• Internal ID: 43d12d42-0c4a-42db-931f-8a21613b37ef
• Taxonomy: Organoheterocyclic compounds > Cycloheptafurans
• IUPAC Name: 3,6,9-trimethylazuleno[4,5-b]furan-2,7-dione
• SMILES (Canonical): CC1=C2C(=O)C=C(C2=C3C(=C(C(=O)O3)C)C=C1)C
• SMILES (Isomeric): CC1=C2C(=O)C=C(C2=C3C(=C(C(=O)O3)C)C=C1)C
• InChI: InChI=1S/C15H12O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h4-6H,1-3H3
• InChI Key: IWFJWRWYZSDFRP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₃
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.078644241 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 3
• 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	+	0.9971	99.71%
Caco-2	+	0.8097	80.97%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6634	66.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9273	92.73%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6093	60.93%
P-glycoprotein inhibitior	-	0.8652	86.52%
P-glycoprotein substrate	-	0.8102	81.02%
CYP3A4 substrate	-	0.5570	55.70%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.8981	89.81%
CYP3A4 inhibition	-	0.8426	84.26%
CYP2C9 inhibition	-	0.6892	68.92%
CYP2C19 inhibition	-	0.6400	64.00%
CYP2D6 inhibition	-	0.9147	91.47%
CYP1A2 inhibition	+	0.8147	81.47%
CYP2C8 inhibition	-	0.7605	76.05%
CYP inhibitory promiscuity	+	0.5267	52.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.3900	39.00%
Eye corrosion	-	0.9221	92.21%
Eye irritation	+	0.8183	81.83%
Skin irritation	-	0.5424	54.24%
Skin corrosion	-	0.8709	87.09%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5812	58.12%
Micronuclear	+	0.6559	65.59%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	+	0.5117	51.17%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6092	60.92%
Acute Oral Toxicity (c)	III	0.4819	48.19%
Estrogen receptor binding	-	0.4850	48.50%
Androgen receptor binding	+	0.7378	73.78%
Thyroid receptor binding	-	0.6522	65.22%
Glucocorticoid receptor binding	+	0.6232	62.32%
Aromatase binding	+	0.5679	56.79%
PPAR gamma	-	0.6671	66.71%
Honey bee toxicity	-	0.9295	92.95%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9804	98.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.25%	95.56%
CHEMBL2039	P27338	Monoamine oxidase B	92.57%	92.51%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.38%	93.65%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.61%	96.67%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.47%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	88.97%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.33%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.24%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.20%	89.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.04%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.75%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.14%	96.21%

Plants that contains it

• Ferula malacophylla

Cross-Links

• PubChem: 13892739
• LOTUS: LTS0011440
• wikiData: Q105121583