Lucidumin A

Details

• Internal ID: 33badfbb-0e01-483b-9d15-cae23dbae62d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (2E,4E)-8-(2,5-dihydroxyphenyl)-2-methyl-8-oxoocta-2,4-dienal
• InChI: InChI=1S/C15H16O4/c1-11(10-16)5-3-2-4-6-14(18)13-9-12(17)7-8-15(13)19/h2-3,5,7-10,17,19H,4,6H2,1H3/b3-2+,11-5+
• InChI Key: QPYCCRUSLVZJCE-FPGSQMRWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9687	96.87%
Caco-2	+	0.6842	68.42%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9211	92.11%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.7658	76.58%
OATP1B3 inhibitior	+	0.9748	97.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7254	72.54%
P-glycoprotein inhibitior	-	0.9736	97.36%
P-glycoprotein substrate	-	0.7678	76.78%
CYP3A4 substrate	-	0.5383	53.83%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8479	84.79%
CYP3A4 inhibition	-	0.6007	60.07%
CYP2C9 inhibition	+	0.8123	81.23%
CYP2C19 inhibition	+	0.6764	67.64%
CYP2D6 inhibition	-	0.7114	71.14%
CYP1A2 inhibition	+	0.7458	74.58%
CYP2C8 inhibition	-	0.7417	74.17%
CYP inhibitory promiscuity	+	0.5058	50.58%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7252	72.52%
Carcinogenicity (trinary)	Non-required	0.6859	68.59%
Eye corrosion	-	0.9432	94.32%
Eye irritation	+	0.7322	73.22%
Skin irritation	-	0.5501	55.01%
Skin corrosion	-	0.8400	84.00%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6888	68.88%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.6271	62.71%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4770	47.70%
Acute Oral Toxicity (c)	III	0.6096	60.96%
Estrogen receptor binding	+	0.7955	79.55%
Androgen receptor binding	-	0.6288	62.88%
Thyroid receptor binding	-	0.5119	51.19%
Glucocorticoid receptor binding	+	0.7679	76.79%
Aromatase binding	+	0.7276	72.76%
PPAR gamma	+	0.7455	74.55%
Honey bee toxicity	-	0.9134	91.34%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9466	94.66%

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	96.36%	91.11%
CHEMBL4208	P20618	Proteasome component C5	92.79%	90.00%
CHEMBL2581	P07339	Cathepsin D	91.66%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.65%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.99%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.98%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.08%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.50%	93.10%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.86%	90.24%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.34%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683335
• LOTUS: LTS0003996
• wikiData: Q105225672