Magnolignan B

Details

• Internal ID: 2987ef20-d25b-4775-9fdd-a90061ef1b8e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol
• SMILES (Canonical): C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C(C(CO)O)O)O
• SMILES (Isomeric): C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C(C(CO)O)O)O
• InChI: InChI=1S/C18H20O5/c1-2-3-11-4-6-15(20)13(8-11)14-9-12(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2
• InChI Key: BVHBMPTTZTZCCL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₅
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.13107373 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9331	93.31%
Caco-2	-	0.8905	89.05%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5919	59.19%
OATP2B1 inhibitior	-	0.5692	56.92%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.9541	95.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7588	75.88%
BSEP inhibitior	-	0.4870	48.70%
P-glycoprotein inhibitior	-	0.8485	84.85%
P-glycoprotein substrate	-	0.8139	81.39%
CYP3A4 substrate	-	0.6201	62.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6629	66.29%
CYP3A4 inhibition	-	0.6526	65.26%
CYP2C9 inhibition	-	0.8836	88.36%
CYP2C19 inhibition	-	0.8981	89.81%
CYP2D6 inhibition	-	0.9130	91.30%
CYP1A2 inhibition	+	0.5109	51.09%
CYP2C8 inhibition	-	0.7602	76.02%
CYP inhibitory promiscuity	-	0.6936	69.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7291	72.91%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.7329	73.29%
Skin irritation	-	0.7434	74.34%
Skin corrosion	-	0.8998	89.98%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4894	48.94%
Micronuclear	+	0.5859	58.59%
Hepatotoxicity	-	0.6071	60.71%
skin sensitisation	+	0.6229	62.29%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8550	85.50%
Acute Oral Toxicity (c)	III	0.7238	72.38%
Estrogen receptor binding	+	0.7520	75.20%
Androgen receptor binding	+	0.5956	59.56%
Thyroid receptor binding	+	0.6482	64.82%
Glucocorticoid receptor binding	+	0.7117	71.17%
Aromatase binding	+	0.8331	83.31%
PPAR gamma	+	0.8774	87.74%
Honey bee toxicity	-	0.7963	79.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9640	96.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.89%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.90%	91.49%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.85%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.34%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.89%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.84%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.86%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.58%	99.15%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.22%	93.81%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.59%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	80.43%	94.73%

Plants that contains it

• Magnolia officinalis

Cross-Links

• PubChem: 5319202
• NPASS: NPC88402
• LOTUS: LTS0194665
• wikiData: Q104946548