Platanin 3,7-dimethyl ether

Details

• Internal ID: 3bdda820-9684-467a-9ecd-17f0b66f41c7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 5,8-dihydroxy-3,7-dimethoxy-6-methyl-2-phenylchromen-4-one
• SMILES (Canonical): CC1=C(C2=C(C(=C1OC)O)OC(=C(C2=O)OC)C3=CC=CC=C3)O
• SMILES (Isomeric): CC1=C(C2=C(C(=C1OC)O)OC(=C(C2=O)OC)C3=CC=CC=C3)O
• InChI: InChI=1S/C18H16O6/c1-9-12(19)11-13(20)18(23-3)16(10-7-5-4-6-8-10)24-17(11)14(21)15(9)22-2/h4-8,19,21H,1-3H3
• InChI Key: DGYAUJCXOBKRAF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• LMPK12113086

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9711	97.11%
Caco-2	-	0.5285	52.85%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7936	79.36%
OATP2B1 inhibitior	-	0.7179	71.79%
OATP1B1 inhibitior	+	0.9184	91.84%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6040	60.40%
P-glycoprotein inhibitior	+	0.8008	80.08%
P-glycoprotein substrate	-	0.9165	91.65%
CYP3A4 substrate	-	0.5300	53.00%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.7237	72.37%
CYP2C9 inhibition	-	0.6863	68.63%
CYP2C19 inhibition	+	0.6566	65.66%
CYP2D6 inhibition	-	0.8329	83.29%
CYP1A2 inhibition	+	0.8642	86.42%
CYP2C8 inhibition	+	0.5604	56.04%
CYP inhibitory promiscuity	+	0.7231	72.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5851	58.51%
Eye corrosion	-	0.9825	98.25%
Eye irritation	+	0.6551	65.51%
Skin irritation	-	0.7275	72.75%
Skin corrosion	-	0.9759	97.59%
Ames mutagenesis	+	0.5563	55.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5411	54.11%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.9511	95.11%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5629	56.29%
Acute Oral Toxicity (c)	III	0.4741	47.41%
Estrogen receptor binding	+	0.6591	65.91%
Androgen receptor binding	+	0.5957	59.57%
Thyroid receptor binding	+	0.5588	55.88%
Glucocorticoid receptor binding	+	0.7508	75.08%
Aromatase binding	+	0.6476	64.76%
PPAR gamma	+	0.7739	77.39%
Honey bee toxicity	-	0.9101	91.01%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8969	89.69%

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	98.15%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.65%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.99%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.82%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.42%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.74%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.18%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.28%	89.00%
CHEMBL3959	P16083	Quinone reductase 2	82.94%	89.49%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	82.69%	98.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.18%	99.15%

Plants that contains it

• Carthamus arborescens
• Cephalotaxus fortunei

Cross-Links

• PubChem: 44259910
• NPASS: NPC89432