Dehydromelitensin

Details

• Internal ID: 485ee152-ca0e-4352-b805-0f5e0e13d7f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
• InChI: InChI=1S/C15H20O4/c1-5-15(4)6-10(17)11-9(3)14(18)19-13(11)12(15)8(2)7-16/h5,10-13,16-17H,1-3,6-7H2,4H3/t10-,11+,12+,13-,15+/m0/s1
• InChI Key: GQBRDBUFLQZZBP-IHWVXMPCSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.21
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• MEGxp0_000584
• ACon0_000226
• ACon1_000368
• AKOS040740049
• NCGC00169143-01
• NCGC00169143-02
• BRD-K55632095-001-01-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9864	98.64%
Caco-2	-	0.6605	66.05%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5355	53.55%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9039	90.39%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9779	97.79%
P-glycoprotein inhibitior	-	0.8962	89.62%
P-glycoprotein substrate	-	0.8062	80.62%
CYP3A4 substrate	+	0.5708	57.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8459	84.59%
CYP3A4 inhibition	-	0.8399	83.99%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.8790	87.90%
CYP2D6 inhibition	-	0.9546	95.46%
CYP1A2 inhibition	-	0.7923	79.23%
CYP2C8 inhibition	-	0.9248	92.48%
CYP inhibitory promiscuity	-	0.8766	87.66%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5386	53.86%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.8425	84.25%
Skin irritation	-	0.6081	60.81%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8087	80.87%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5149	51.49%
skin sensitisation	-	0.7053	70.53%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.8000	80.00%
Acute Oral Toxicity (c)	III	0.5453	54.53%
Estrogen receptor binding	-	0.5163	51.63%
Androgen receptor binding	+	0.5375	53.75%
Thyroid receptor binding	-	0.6198	61.98%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7385	73.85%
PPAR gamma	-	0.7014	70.14%
Honey bee toxicity	-	0.7239	72.39%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9155	91.55%

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	97.88%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.02%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.77%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.00%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.53%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.81%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.26%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.77%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.52%	91.07%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	80.13%	92.67%

Plants that contains it

• Centaurea aspera
• Centaurea napifolia
• Centaurea paui
• Centaurea sphaerocephala

Cross-Links

• PubChem: 10333020
• LOTUS: LTS0139525
• wikiData: Q105015297