(+)-4',6'-Dimethoxy[(S)-2,3'-allylidenediphenol]

Details

• Internal ID: 4a8bddce-f525-40e6-a25e-219b6c946f0f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 5-[1-(2-hydroxyphenyl)prop-2-enyl]-2,4-dimethoxyphenol
• SMILES (Canonical): COC1=CC(=C(C=C1C(C=C)C2=CC=CC=C2O)O)OC
• SMILES (Isomeric): COC1=CC(=C(C=C1C(C=C)C2=CC=CC=C2O)O)OC
• InChI: InChI=1S/C17H18O4/c1-4-11(12-7-5-6-8-14(12)18)13-9-15(19)17(21-3)10-16(13)20-2/h4-11,18-19H,1H2,2-3H3
• InChI Key: OJVQOGDGFIJYPN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₄
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.12050905 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9818	98.18%
Caco-2	+	0.7407	74.07%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7279	72.79%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9010	90.10%
OATP1B3 inhibitior	+	0.9750	97.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5893	58.93%
P-glycoprotein inhibitior	-	0.6443	64.43%
P-glycoprotein substrate	-	0.9012	90.12%
CYP3A4 substrate	-	0.5404	54.04%
CYP2C9 substrate	-	0.7574	75.74%
CYP2D6 substrate	+	0.3888	38.88%
CYP3A4 inhibition	+	0.5954	59.54%
CYP2C9 inhibition	-	0.6096	60.96%
CYP2C19 inhibition	+	0.7326	73.26%
CYP2D6 inhibition	-	0.8414	84.14%
CYP1A2 inhibition	+	0.8529	85.29%
CYP2C8 inhibition	+	0.4719	47.19%
CYP inhibitory promiscuity	+	0.7722	77.22%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7621	76.21%
Carcinogenicity (trinary)	Non-required	0.6445	64.45%
Eye corrosion	-	0.9570	95.70%
Eye irritation	+	0.6393	63.93%
Skin irritation	-	0.6992	69.92%
Skin corrosion	-	0.8152	81.52%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.5860	58.60%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.6071	60.71%
Acute Oral Toxicity (c)	III	0.7037	70.37%
Estrogen receptor binding	+	0.8094	80.94%
Androgen receptor binding	-	0.5845	58.45%
Thyroid receptor binding	+	0.8134	81.34%
Glucocorticoid receptor binding	+	0.7453	74.53%
Aromatase binding	+	0.8022	80.22%
PPAR gamma	+	0.6615	66.15%
Honey bee toxicity	-	0.7667	76.67%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9904	99.04%

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	98.24%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.36%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.06%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.54%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.57%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	84.75%	90.20%
CHEMBL2535	P11166	Glucose transporter	84.04%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.36%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.39%	96.00%

Plants that contains it

• Dalbergia cochinchinensis
• Dalbergia odorifera
• Dalbergia parviflora

Cross-Links

• PubChem: 3885509
• LOTUS: LTS0107648
• wikiData: Q105193327