Gnididione

Details

• Internal ID: 88232790-8355-4daf-9152-244196981939
• Taxonomy: Organoheterocyclic compounds > Cycloheptafurans
• IUPAC Name: 3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione
• SMILES (Canonical): CC1CC(=O)C2=C(C3=C(C(=O)CC13)C)OC=C2C
• SMILES (Isomeric): CC1CC(=O)C2=C(C3=C(C(=O)CC13)C)OC=C2C
• InChI: InChI=1S/C15H16O3/c1-7-4-12(17)13-8(2)6-18-15(13)14-9(3)11(16)5-10(7)14/h6-7,10H,4-5H2,1-3H3
• InChI Key: CLAPLFAABVVYOH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 47.30 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 60498-89-7
• 3,6,9-trimethyl-5,6,6a,7-tetrahydroazuleno[4,5-b]furan-4,8-dione
• Azuleno(4,5-b)furan-4,8-dione, 5,6,6a,7-tetrahydro-3,6,9-trimethyl-, cis-(+)-
• DTXSID60975902

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8515	85.15%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5822	58.22%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.9657	96.57%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6874	68.74%
P-glycoprotein inhibitior	-	0.8902	89.02%
P-glycoprotein substrate	-	0.8716	87.16%
CYP3A4 substrate	-	0.5120	51.20%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8490	84.90%
CYP3A4 inhibition	-	0.8354	83.54%
CYP2C9 inhibition	-	0.7046	70.46%
CYP2C19 inhibition	-	0.7049	70.49%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	+	0.7742	77.42%
CYP2C8 inhibition	-	0.8325	83.25%
CYP inhibitory promiscuity	-	0.6798	67.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5021	50.21%
Eye corrosion	-	0.9627	96.27%
Eye irritation	-	0.6530	65.30%
Skin irritation	-	0.6147	61.47%
Skin corrosion	-	0.9115	91.15%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4659	46.59%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.5803	58.03%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.4792	47.92%
Acute Oral Toxicity (c)	III	0.3982	39.82%
Estrogen receptor binding	-	0.8484	84.84%
Androgen receptor binding	+	0.6509	65.09%
Thyroid receptor binding	-	0.6617	66.17%
Glucocorticoid receptor binding	-	0.6193	61.93%
Aromatase binding	-	0.8483	84.83%
PPAR gamma	-	0.7279	72.79%
Honey bee toxicity	-	0.8799	87.99%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9883	98.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.00%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.75%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.49%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.13%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.89%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.62%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.19%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.26%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.37%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3085187
• LOTUS: LTS0044055
• wikiData: Q82960618