Myoporone

Details

• Internal ID: fb0c2812-4841-4344-b958-9ebbaa7d8863
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: (4S)-1-(furan-3-yl)-4,8-dimethylnonane-1,6-dione
• SMILES (Canonical): CC(C)CC(=O)CC(C)CCC(=O)C1=COC=C1
• SMILES (Isomeric): C[C@@H](CCC(=O)C1=COC=C1)CC(=O)CC(C)C
• InChI: InChI=1S/C15H22O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12H,4-5,8-9H2,1-3H3/t12-/m0/s1
• InChI Key: IUEKVLLAZUXWTL-LBPRGKRZSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 47.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 19479-15-3
• (-)-(S)-Myoporone
• 9CU2GMF9T0
• Myoporon
• 1,6-NONANEDIONE, 1-(3-FURANYL)-4,8-DIMETHYL-, (S)-
• (4S)-1-(furan-3-yl)-4,8-dimethylnonane-1,6-dione
• (S)-1-(3-Furanyl)-4,8-dimethyl-1,6-nonanedione
• MYOPORONE, (S)-
• UNII-9CU2GMF9T0
• MYOPORONE, (-)-
• DTXSID20173124
• Q27272367
• 1,6-Nonanedione, 1-(3-furanyl)-4,8-dimethyl-, (4S)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.8416	84.16%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6828	68.28%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8342	83.42%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5401	54.01%
P-glycoprotein inhibitior	-	0.9152	91.52%
P-glycoprotein substrate	-	0.8240	82.40%
CYP3A4 substrate	-	0.5720	57.20%
CYP2C9 substrate	+	0.6124	61.24%
CYP2D6 substrate	-	0.7865	78.65%
CYP3A4 inhibition	-	0.8978	89.78%
CYP2C9 inhibition	-	0.6504	65.04%
CYP2C19 inhibition	-	0.6511	65.11%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.6059	60.59%
CYP2C8 inhibition	-	0.9277	92.77%
CYP inhibitory promiscuity	-	0.8727	87.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6406	64.06%
Eye corrosion	-	0.7606	76.06%
Eye irritation	-	0.7560	75.60%
Skin irritation	-	0.6331	63.31%
Skin corrosion	-	0.9029	90.29%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4492	44.92%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6556	65.56%
skin sensitisation	-	0.7064	70.64%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5953	59.53%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5226	52.26%
Acute Oral Toxicity (c)	III	0.5851	58.51%
Estrogen receptor binding	-	0.8493	84.93%
Androgen receptor binding	-	0.8166	81.66%
Thyroid receptor binding	-	0.6234	62.34%
Glucocorticoid receptor binding	-	0.8365	83.65%
Aromatase binding	-	0.7576	75.76%
PPAR gamma	-	0.7059	70.59%
Honey bee toxicity	-	0.9533	95.33%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9300	93.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.60%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	94.44%	90.17%
CHEMBL2581	P07339	Cathepsin D	90.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.68%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.39%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.10%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.96%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.80%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.96%	90.71%

Plants that contains it

• Eremophila deserti
• Eremophila miniata
• Myoporum montanum

Cross-Links

• PubChem: 29632
• LOTUS: LTS0138418
• wikiData: Q27272367