Madolin J

Details

• Internal ID: baf93009-7f0a-4fa5-a8e2-bc425a885598
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4E)-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-4,9(12)-dien-11-one
• InChI: InChI=1S/C15H20O2/c1-10(2)13-8-7-11(3)5-4-6-12-9-14(13)17-15(12)16/h5,9,12-13H,1,4,6-8H2,2-3H3/b11-5+
• InChI Key: KRUFLIKMAWYHTI-VZUCSPMQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.76
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• (+)-Madolin J
• 1IQ2KQC1GE
• 265319-49-1
• 10-Oxabicyclo(7.2.1)dodeca-4,9(12)-dien-11-one, 5-methyl-8-(1-methylethenyl)-, (4E)-(+)-
• UNII-1IQ2KQC1GE
• Q27252465

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8537	85.37%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Plasma membrane	0.3587	35.87%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9360	93.60%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7806	78.06%
P-glycoprotein inhibitior	-	0.9279	92.79%
P-glycoprotein substrate	-	0.9041	90.41%
CYP3A4 substrate	+	0.5197	51.97%
CYP2C9 substrate	+	0.6012	60.12%
CYP2D6 substrate	-	0.8639	86.39%
CYP3A4 inhibition	-	0.7883	78.83%
CYP2C9 inhibition	-	0.8777	87.77%
CYP2C19 inhibition	-	0.6110	61.10%
CYP2D6 inhibition	-	0.9102	91.02%
CYP1A2 inhibition	+	0.8047	80.47%
CYP2C8 inhibition	-	0.8601	86.01%
CYP inhibitory promiscuity	-	0.8418	84.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5625	56.25%
Eye corrosion	-	0.7881	78.81%
Eye irritation	+	0.5467	54.67%
Skin irritation	-	0.5395	53.95%
Skin corrosion	-	0.9603	96.03%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7207	72.07%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6283	62.83%
skin sensitisation	+	0.5942	59.42%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7639	76.39%
Acute Oral Toxicity (c)	III	0.6893	68.93%
Estrogen receptor binding	-	0.7628	76.28%
Androgen receptor binding	-	0.6247	62.47%
Thyroid receptor binding	-	0.7130	71.30%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.8213	82.13%
PPAR gamma	-	0.6395	63.95%
Honey bee toxicity	-	0.8848	88.48%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9891	98.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.14%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.34%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.57%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.56%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.97%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.84%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.90%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.56%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	82.10%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.06%	100.00%

Plants that contains it

• Aristolochia kaempferi

Cross-Links

• PubChem: 10537548
• LOTUS: LTS0184281
• wikiData: Q27252465