Magnatriol B

Details

• Internal ID: 14c61743-d9ef-4e70-9e0e-c7228e40fa43
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 2-(4-hydroxy-3-prop-2-enylphenyl)benzene-1,4-diol
• SMILES (Canonical): C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)O)O)O
• SMILES (Isomeric): C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)O)O)O
• InChI: InChI=1S/C15H14O3/c1-2-3-11-8-10(4-6-14(11)17)13-9-12(16)5-7-15(13)18/h2,4-9,16-18H,1,3H2
• InChI Key: KNQRYSAELBJEAD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₃
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.094294304 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• CHEMBL551562

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.4949	49.49%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8700	87.00%
OATP2B1 inhibitior	-	0.5719	57.19%
OATP1B1 inhibitior	+	0.8770	87.70%
OATP1B3 inhibitior	+	0.8185	81.85%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5899	58.99%
P-glycoprotein inhibitior	-	0.9387	93.87%
P-glycoprotein substrate	-	0.9350	93.50%
CYP3A4 substrate	-	0.6346	63.46%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	+	0.4276	42.76%
CYP3A4 inhibition	-	0.6583	65.83%
CYP2C9 inhibition	+	0.8030	80.30%
CYP2C19 inhibition	+	0.8974	89.74%
CYP2D6 inhibition	-	0.9217	92.17%
CYP1A2 inhibition	+	0.5480	54.80%
CYP2C8 inhibition	+	0.7284	72.84%
CYP inhibitory promiscuity	+	0.8758	87.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6485	64.85%
Carcinogenicity (trinary)	Non-required	0.6014	60.14%
Eye corrosion	-	0.9554	95.54%
Eye irritation	+	0.9687	96.87%
Skin irritation	-	0.6024	60.24%
Skin corrosion	-	0.8574	85.74%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7019	70.19%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	+	0.8317	83.17%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.5693	56.93%
Acute Oral Toxicity (c)	III	0.7286	72.86%
Estrogen receptor binding	+	0.8947	89.47%
Androgen receptor binding	+	0.7749	77.49%
Thyroid receptor binding	+	0.7519	75.19%
Glucocorticoid receptor binding	+	0.8015	80.15%
Aromatase binding	+	0.8618	86.18%
PPAR gamma	+	0.9046	90.46%
Honey bee toxicity	-	0.7501	75.01%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9966	99.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	97.15%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	95.37%	83.57%
CHEMBL2581	P07339	Cathepsin D	93.59%	98.95%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.32%	96.12%
CHEMBL3194	P02766	Transthyretin	90.04%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	89.26%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.13%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.52%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.70%	91.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.92%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.92%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.56%	96.09%
CHEMBL3438	Q05513	Protein kinase C zeta	82.94%	88.48%
CHEMBL3401	O75469	Pregnane X receptor	80.79%	94.73%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.39%	94.01%

Plants that contains it

• Magnolia officinalis

Cross-Links

• PubChem: 5319191
• NPASS: NPC54765
• LOTUS: LTS0050799
• wikiData: Q104400305