Aspidinol C

Details

• Internal ID: 796f1ed0-0f5e-4946-8dc7-5f58e6212848
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-methylbutan-1-one
• SMILES (Canonical): CC1=C(C=C(C(=C1O)C(=O)CC(C)C)O)OC
• SMILES (Isomeric): CC1=C(C=C(C(=C1O)C(=O)CC(C)C)O)OC
• InChI: InChI=1S/C13H18O4/c1-7(2)5-9(14)12-10(15)6-11(17-4)8(3)13(12)16/h6-7,15-16H,5H2,1-4H3
• InChI Key: LFTHKHYHTUZOJP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEBI:70394
• CHEMBL1641981
• Q27138733

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9501	95.01%
Caco-2	+	0.7876	78.76%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8758	87.58%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8011	80.11%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9044	90.44%
P-glycoprotein inhibitior	-	0.9069	90.69%
P-glycoprotein substrate	-	0.7867	78.67%
CYP3A4 substrate	-	0.5801	58.01%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7876	78.76%
CYP3A4 inhibition	+	0.6009	60.09%
CYP2C9 inhibition	-	0.5995	59.95%
CYP2C19 inhibition	+	0.7711	77.11%
CYP2D6 inhibition	-	0.5591	55.91%
CYP1A2 inhibition	+	0.7624	76.24%
CYP2C8 inhibition	-	0.8699	86.99%
CYP inhibitory promiscuity	-	0.5400	54.00%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7545	75.45%
Carcinogenicity (trinary)	Non-required	0.7325	73.25%
Eye corrosion	-	0.8909	89.09%
Eye irritation	+	0.8928	89.28%
Skin irritation	-	0.7927	79.27%
Skin corrosion	-	0.9226	92.26%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5891	58.91%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6392	63.92%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.8034	80.34%
Acute Oral Toxicity (c)	III	0.6353	63.53%
Estrogen receptor binding	+	0.5292	52.92%
Androgen receptor binding	-	0.5652	56.52%
Thyroid receptor binding	-	0.5312	53.12%
Glucocorticoid receptor binding	-	0.5195	51.95%
Aromatase binding	-	0.5803	58.03%
PPAR gamma	-	0.4885	48.85%
Honey bee toxicity	-	0.9394	93.94%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6555	65.55%
Fish aquatic toxicity	+	0.9107	91.07%

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	94.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.26%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	91.06%	90.20%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.98%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.70%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.59%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.50%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.85%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.13%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.59%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.42%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.41%	94.00%
CHEMBL4208	P20618	Proteasome component C5	81.97%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.20%	86.33%

Plants that contains it

• Hypericum monogynum

Cross-Links

• PubChem: 50899947
• LOTUS: LTS0263235
• wikiData: Q27138733