5-O-Methylleridol

Details

• Internal ID: e1650621-cc92-4725-a6db-674f2e28123f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 6-(hydroxymethyl)-5,7-dimethoxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1=C2C(=C(C(=C1OC)CO)OC)C(=O)CC(O2)C3=CC=CC=C3
• SMILES (Isomeric): CC1=C2C(=C(C(=C1OC)CO)OC)C(=O)CC(O2)C3=CC=CC=C3
• InChI: InChI=1S/C19H20O5/c1-11-17(22-2)13(10-20)19(23-3)16-14(21)9-15(24-18(11)16)12-7-5-4-6-8-12/h4-8,15,20H,9-10H2,1-3H3
• InChI Key: ZHZVKKUTTLMHKX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₅
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEBI:184881
• LMPK12140200
• 6-(hydroxymethyl)-5,7-dimethoxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9806	98.06%
Caco-2	+	0.6442	64.42%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8189	81.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8624	86.24%
OATP1B3 inhibitior	+	0.9058	90.58%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5195	51.95%
P-glycoprotein inhibitior	+	0.6531	65.31%
P-glycoprotein substrate	-	0.8589	85.89%
CYP3A4 substrate	+	0.5164	51.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7118	71.18%
CYP3A4 inhibition	-	0.6575	65.75%
CYP2C9 inhibition	-	0.5453	54.53%
CYP2C19 inhibition	+	0.6883	68.83%
CYP2D6 inhibition	-	0.9403	94.03%
CYP1A2 inhibition	+	0.6070	60.70%
CYP2C8 inhibition	-	0.6108	61.08%
CYP inhibitory promiscuity	+	0.7103	71.03%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.7124	71.24%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.7400	74.00%
Skin irritation	-	0.8531	85.31%
Skin corrosion	-	0.9821	98.21%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3686	36.86%
Micronuclear	+	0.6359	63.59%
Hepatotoxicity	-	0.5965	59.65%
skin sensitisation	-	0.9028	90.28%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7910	79.10%
Acute Oral Toxicity (c)	III	0.5069	50.69%
Estrogen receptor binding	+	0.8664	86.64%
Androgen receptor binding	-	0.5889	58.89%
Thyroid receptor binding	+	0.6371	63.71%
Glucocorticoid receptor binding	+	0.8173	81.73%
Aromatase binding	+	0.5611	56.11%
PPAR gamma	+	0.7547	75.47%
Honey bee toxicity	-	0.9169	91.69%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7176	71.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.97%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.15%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.96%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.06%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.06%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.61%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.74%	94.00%
CHEMBL5028	O14672	ADAM10	80.14%	97.50%

Plants that contains it

• Petiveria alliacea

Cross-Links

• PubChem: 42607881
• LOTUS: LTS0198441
• wikiData: Q105376183