Micromelone B

Details

• Internal ID: ff846917-5054-4d9d-98af-d15a81a9cc62
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Beta-keto acids and derivatives
• IUPAC Name: (4,6,8-trimethyl-3,7-dioxodecan-5-yl) 2-methyl-3-oxopentanoate
• SMILES (Canonical): CCC(C)C(=O)C(C)C(C(C)C(=O)CC)OC(=O)C(C)C(=O)CC
• SMILES (Isomeric): CCC(C)C(=O)C(C)C(C(C)C(=O)CC)OC(=O)C(C)C(=O)CC
• InChI: InChI=1S/C19H32O5/c1-8-11(4)17(22)14(7)18(12(5)15(20)9-2)24-19(23)13(6)16(21)10-3/h11-14,18H,8-10H2,1-7H3
• InChI Key: YVNLIKGLYXFWBE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₅
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.22497412 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• (4,6,8-trimethyl-3,7-dioxodecan-5-yl) 2-methyl-3-oxopentanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	+	0.7218	72.18%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7414	74.14%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9067	90.67%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6701	67.01%
P-glycoprotein inhibitior	-	0.5605	56.05%
P-glycoprotein substrate	-	0.8924	89.24%
CYP3A4 substrate	-	0.5692	56.92%
CYP2C9 substrate	+	0.7977	79.77%
CYP2D6 substrate	-	0.8668	86.68%
CYP3A4 inhibition	-	0.8972	89.72%
CYP2C9 inhibition	-	0.8863	88.63%
CYP2C19 inhibition	-	0.8797	87.97%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	-	0.8852	88.52%
CYP2C8 inhibition	-	0.8528	85.28%
CYP inhibitory promiscuity	-	0.8921	89.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5251	52.51%
Carcinogenicity (trinary)	Non-required	0.6190	61.90%
Eye corrosion	+	0.8451	84.51%
Eye irritation	-	0.7995	79.95%
Skin irritation	-	0.8363	83.63%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6450	64.50%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5157	51.57%
skin sensitisation	-	0.8094	80.94%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.5959	59.59%
Acute Oral Toxicity (c)	III	0.8858	88.58%
Estrogen receptor binding	+	0.6727	67.27%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5400	54.00%
Glucocorticoid receptor binding	+	0.6357	63.57%
Aromatase binding	-	0.7235	72.35%
PPAR gamma	+	0.6102	61.02%
Honey bee toxicity	-	0.8681	86.81%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	+	0.8739	87.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.92%	96.09%
CHEMBL4072	P07858	Cathepsin B	93.77%	93.67%
CHEMBL2581	P07339	Cathepsin D	92.63%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.66%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.59%	86.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.49%	97.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.89%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	83.45%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24799688
• LOTUS: LTS0158660
• wikiData: Q105365670