Madolin G

Details

• Internal ID: 92d084d4-7343-4f58-8867-c9e0bfb7e0a9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate
• InChI: InChI=1S/C17H24O4/c1-11(19)20-14-6-7-17(3)15(21-17)5-4-12(10-18)8-13-9-16(13,14)2/h8,10,13-15H,4-7,9H2,1-3H3/b12-8+/t13-,14-,15+,16-,17+/m1/s1
• InChI Key: QUVFNMMNIZJDRT-OODPREBCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 64LN660701
• UNII-64LN660701
• 217481-22-6
• 6-Oxatricyclo(10.1.0.05,7)tridec-10-ene-10-carboxaldehyde, 2-(acetyloxy)-1,5-dimethyl-, (1R,2R,5S,7S,10E,12S)-rel-
• Q27263765

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	+	0.6832	68.32%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6743	67.43%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.8568	85.68%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6302	63.02%
P-glycoprotein inhibitior	-	0.6975	69.75%
P-glycoprotein substrate	-	0.8439	84.39%
CYP3A4 substrate	+	0.6632	66.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8969	89.69%
CYP3A4 inhibition	-	0.7119	71.19%
CYP2C9 inhibition	-	0.8410	84.10%
CYP2C19 inhibition	-	0.7995	79.95%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	+	0.5558	55.58%
CYP2C8 inhibition	-	0.6778	67.78%
CYP inhibitory promiscuity	-	0.9499	94.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.6444	64.44%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.9614	96.14%
Skin irritation	+	0.4899	48.99%
Skin corrosion	-	0.9458	94.58%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4302	43.02%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.6005	60.05%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6059	60.59%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6182	61.82%
Acute Oral Toxicity (c)	III	0.6554	65.54%
Estrogen receptor binding	+	0.8721	87.21%
Androgen receptor binding	-	0.5237	52.37%
Thyroid receptor binding	-	0.5390	53.90%
Glucocorticoid receptor binding	+	0.6792	67.92%
Aromatase binding	-	0.5066	50.66%
PPAR gamma	+	0.6084	60.84%
Honey bee toxicity	-	0.8408	84.08%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.9860	98.60%

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	97.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.84%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.32%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.66%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.11%	86.33%
CHEMBL5028	O14672	ADAM10	84.70%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.69%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.38%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.47%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.15%	90.00%

Plants that contains it

• Aristolochia kaempferi

Cross-Links

• PubChem: 91810639
• LOTUS: LTS0011323
• wikiData: Q27263765