Mukagolactone

Details

• Internal ID: b1a5dd69-1e47-4c61-97d8-6eeb30746a3d
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 5-methyl-3,4,7,8-tetrahydrocyclopenta[g]isochromene-1,6-dione
• SMILES (Canonical): CC1=C2C(=CC3=C1CCOC3=O)CCC2=O
• SMILES (Isomeric): CC1=C2C(=CC3=C1CCOC3=O)CCC2=O
• InChI: InChI=1S/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H3
• InChI Key: OWCTVBRRMYZRSU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₃
• Molecular Weight: 216.23 g/mol
• Exact Mass: 216.078644241 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 100217-78-5
• InChI=1/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8363	83.63%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7317	73.17%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9747	97.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6567	65.67%
P-glycoprotein inhibitior	-	0.9471	94.71%
P-glycoprotein substrate	-	0.9306	93.06%
CYP3A4 substrate	+	0.5112	51.12%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.9197	91.97%
CYP2C9 inhibition	+	0.5156	51.56%
CYP2C19 inhibition	+	0.5194	51.94%
CYP2D6 inhibition	-	0.8910	89.10%
CYP1A2 inhibition	+	0.8028	80.28%
CYP2C8 inhibition	-	0.8883	88.83%
CYP inhibitory promiscuity	-	0.8761	87.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6312	63.12%
Eye corrosion	-	0.9421	94.21%
Eye irritation	+	0.8138	81.38%
Skin irritation	-	0.6320	63.20%
Skin corrosion	-	0.9052	90.52%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7501	75.01%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7708	77.08%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.7375	73.75%
Acute Oral Toxicity (c)	III	0.6042	60.42%
Estrogen receptor binding	-	0.6710	67.10%
Androgen receptor binding	+	0.5846	58.46%
Thyroid receptor binding	-	0.7886	78.86%
Glucocorticoid receptor binding	-	0.5963	59.63%
Aromatase binding	-	0.7813	78.13%
PPAR gamma	-	0.7654	76.54%
Honey bee toxicity	-	0.9304	93.04%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7891	78.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.49%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.57%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.51%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.20%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.46%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	88.23%	91.49%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.95%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.71%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.87%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.26%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.24%	94.00%

Plants that contains it

• Astragalus mongholicus
• Dennstaedtia scandens
• Monachosorum arakii

Cross-Links

• PubChem: 5319912
• NPASS: NPC16079
• LOTUS: LTS0192402
• wikiData: Q105201921