Magnolignan D

Details

• Internal ID: 91a19ea8-84d0-42ca-a741-527c96e3bfd2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]-3-methoxypropane-1,2-diol
• SMILES (Canonical): COC(C1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C)C(CO)O
• SMILES (Isomeric): COC(C1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C)C(CO)O
• InChI: InChI=1S/C19H22O5/c1-3-4-13-9-12(5-7-16(13)21)15-10-14(6-8-17(15)22)19(24-2)18(23)11-20/h3,5-10,18-23H,1,4,11H2,2H3
• InChI Key: JBMSBOVKFSZIBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₅
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.14672380 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9711	97.11%
Caco-2	-	0.6832	68.32%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7797	77.97%
OATP2B1 inhibitior	-	0.5785	57.85%
OATP1B1 inhibitior	+	0.8909	89.09%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6534	65.34%
P-glycoprotein inhibitior	-	0.8210	82.10%
P-glycoprotein substrate	-	0.7506	75.06%
CYP3A4 substrate	-	0.5448	54.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6842	68.42%
CYP3A4 inhibition	-	0.6166	61.66%
CYP2C9 inhibition	-	0.8326	83.26%
CYP2C19 inhibition	-	0.7894	78.94%
CYP2D6 inhibition	-	0.9196	91.96%
CYP1A2 inhibition	+	0.6379	63.79%
CYP2C8 inhibition	+	0.4750	47.50%
CYP inhibitory promiscuity	-	0.6605	66.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7188	71.88%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.9201	92.01%
Skin irritation	-	0.8015	80.15%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6574	65.74%
Micronuclear	+	0.5459	54.59%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.5829	58.29%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6181	61.81%
Acute Oral Toxicity (c)	III	0.7735	77.35%
Estrogen receptor binding	+	0.7100	71.00%
Androgen receptor binding	+	0.7051	70.51%
Thyroid receptor binding	+	0.6595	65.95%
Glucocorticoid receptor binding	+	0.6267	62.67%
Aromatase binding	+	0.6765	67.65%
PPAR gamma	+	0.6322	63.22%
Honey bee toxicity	-	0.6813	68.13%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9492	94.92%

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	97.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.84%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.67%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.93%	99.17%
CHEMBL242	Q92731	Estrogen receptor beta	87.57%	98.35%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.95%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.92%	96.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.38%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	85.01%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.08%	95.56%
CHEMBL3194	P02766	Transthyretin	81.98%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.51%	95.50%

Plants that contains it

• Magnolia officinalis
• Peperomia heyneana

Cross-Links

• PubChem: 5319204
• NPASS: NPC73707
• LOTUS: LTS0009241
• wikiData: Q105009698