Leridal

Details

• Internal ID: 84b61978-1eca-419e-837d-f0e482234949
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 5-hydroxy-7-methoxy-8-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-6-carbaldehyde
• SMILES (Canonical): CC1=C2C(=C(C(=C1OC)C=O)O)C(=O)CC(O2)C3=CC=CC=C3
• SMILES (Isomeric): CC1=C2C(=C(C(=C1OC)C=O)O)C(=O)CC(O2)C3=CC=CC=C3
• InChI: InChI=1S/C18H16O5/c1-10-17(22-2)12(9-19)16(21)15-13(20)8-14(23-18(10)15)11-6-4-3-5-7-11/h3-7,9,14,21H,8H2,1-2H3
• InChI Key: HGTSZOYDQGUVER-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₅
• Molecular Weight: 312.30 g/mol
• Exact Mass: 312.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• SCHEMBL662641
• LMPK12140198

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9689	96.89%
Caco-2	+	0.6700	67.00%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8299	82.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8049	80.49%
OATP1B3 inhibitior	+	0.9934	99.34%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5246	52.46%
P-glycoprotein inhibitior	-	0.5940	59.40%
P-glycoprotein substrate	-	0.9038	90.38%
CYP3A4 substrate	+	0.5404	54.04%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7847	78.47%
CYP3A4 inhibition	-	0.5502	55.02%
CYP2C9 inhibition	+	0.8047	80.47%
CYP2C19 inhibition	+	0.6828	68.28%
CYP2D6 inhibition	-	0.7213	72.13%
CYP1A2 inhibition	+	0.8055	80.55%
CYP2C8 inhibition	+	0.6015	60.15%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.6180	61.80%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.6391	63.91%
Skin irritation	-	0.7591	75.91%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4099	40.99%
Micronuclear	+	0.8059	80.59%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.9602	96.02%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6466	64.66%
Acute Oral Toxicity (c)	II	0.3631	36.31%
Estrogen receptor binding	+	0.7877	78.77%
Androgen receptor binding	-	0.5314	53.14%
Thyroid receptor binding	-	0.6593	65.93%
Glucocorticoid receptor binding	+	0.6202	62.02%
Aromatase binding	+	0.5604	56.04%
PPAR gamma	+	0.5914	59.14%
Honey bee toxicity	-	0.8987	89.87%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8868	88.68%

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	99.04%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.47%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.23%	99.23%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	91.88%	98.11%
CHEMBL2581	P07339	Cathepsin D	90.86%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.18%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	83.88%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.43%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.12%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.70%	85.14%
CHEMBL5028	O14672	ADAM10	81.64%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.24%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.01%	96.09%

Plants that contains it

• Petiveria alliacea
• Syzygium nervosum

Cross-Links

• PubChem: 42607880
• LOTUS: LTS0033562
• wikiData: Q105027953