Isoarnebifuranone

Details

• Internal ID: 8010b08a-7482-4c5b-b6e1-b36f0d8b6889
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones
• IUPAC Name: 5-[(E)-5-(furan-3-yl)-2-methylpent-2-enyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC(=CCCC1=COC=C1)CC2=CC(=O)C(=C(C2=O)OC)OC
• SMILES (Isomeric): C/C(=C\CCC1=COC=C1)/CC2=CC(=O)C(=C(C2=O)OC)OC
• InChI: InChI=1S/C18H20O5/c1-12(5-4-6-13-7-8-23-11-13)9-14-10-15(19)17(21-2)18(22-3)16(14)20/h5,7-8,10-11H,4,6,9H2,1-3H3/b12-5+
• InChI Key: AROFVSZVAKNDAP-LFYBBSHMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₅
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.8601	86.01%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7540	75.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8074	80.74%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8489	84.89%
P-glycoprotein inhibitior	-	0.5578	55.78%
P-glycoprotein substrate	-	0.7577	75.77%
CYP3A4 substrate	+	0.5736	57.36%
CYP2C9 substrate	-	0.5993	59.93%
CYP2D6 substrate	-	0.8624	86.24%
CYP3A4 inhibition	-	0.6504	65.04%
CYP2C9 inhibition	-	0.7920	79.20%
CYP2C19 inhibition	+	0.5763	57.63%
CYP2D6 inhibition	-	0.8620	86.20%
CYP1A2 inhibition	+	0.6827	68.27%
CYP2C8 inhibition	-	0.6779	67.79%
CYP inhibitory promiscuity	+	0.5244	52.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.6304	63.04%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.8931	89.31%
Skin irritation	-	0.6909	69.09%
Skin corrosion	-	0.9689	96.89%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9008	90.08%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5900	59.00%
skin sensitisation	-	0.8268	82.68%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5097	50.97%
Acute Oral Toxicity (c)	III	0.5668	56.68%
Estrogen receptor binding	+	0.6666	66.66%
Androgen receptor binding	+	0.5349	53.49%
Thyroid receptor binding	-	0.5738	57.38%
Glucocorticoid receptor binding	+	0.7559	75.59%
Aromatase binding	-	0.5750	57.50%
PPAR gamma	+	0.5495	54.95%
Honey bee toxicity	-	0.8593	85.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9934	99.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.95%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.24%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.25%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.94%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.69%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.89%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.58%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.54%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.71%	99.17%

Plants that contains it

• Arnebia euchroma
• Eucalyptus coccifera
• Lithospermum erythrorhizon
• Rhizomnium magnifolium

Cross-Links

• PubChem: 6505036
• NPASS: NPC105611
• LOTUS: LTS0083284
• wikiData: Q104917455