Magnolignan F

Details

• Internal ID: 65077ed4-4fcb-4f4b-a493-ac3df9305b1e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propane-1,2-diol
• SMILES (Canonical): C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)OCC(C(C3=CC(=C(C=C3)O)C4=C(C=CC(=C4)CC=C)O)O)O
• SMILES (Isomeric): C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)OCC(C(C3=CC(=C(C=C3)O)C4=C(C=CC(=C4)CC=C)O)O)O
• InChI: InChI=1S/C36H36O6/c1-4-7-23-10-14-31(37)27(18-23)29-21-26(13-16-33(29)39)36(41)34(40)22-42-35-17-12-25(9-6-3)20-30(35)28-19-24(8-5-2)11-15-32(28)38/h4-6,10-21,34,36-41H,1-3,7-9,22H2
• InChI Key: FVWZTCBBMRXVFJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆O₆
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.25118886 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.80
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9735	97.35%
Caco-2	-	0.8812	88.12%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8047	80.47%
OATP2B1 inhibitior	-	0.5679	56.79%
OATP1B1 inhibitior	+	0.9027	90.27%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9505	95.05%
P-glycoprotein inhibitior	+	0.8281	82.81%
P-glycoprotein substrate	-	0.6994	69.94%
CYP3A4 substrate	-	0.5353	53.53%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	+	0.4187	41.87%
CYP3A4 inhibition	-	0.8225	82.25%
CYP2C9 inhibition	-	0.8172	81.72%
CYP2C19 inhibition	-	0.7338	73.38%
CYP2D6 inhibition	-	0.8998	89.98%
CYP1A2 inhibition	+	0.7216	72.16%
CYP2C8 inhibition	+	0.5289	52.89%
CYP inhibitory promiscuity	-	0.6104	61.04%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6332	63.32%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.8730	87.30%
Skin irritation	-	0.7972	79.72%
Skin corrosion	-	0.9327	93.27%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9277	92.77%
Micronuclear	+	0.6892	68.92%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.5690	56.90%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8941	89.41%
Acute Oral Toxicity (c)	III	0.8088	80.88%
Estrogen receptor binding	+	0.8222	82.22%
Androgen receptor binding	+	0.8216	82.16%
Thyroid receptor binding	+	0.5547	55.47%
Glucocorticoid receptor binding	+	0.6176	61.76%
Aromatase binding	+	0.5379	53.79%
PPAR gamma	+	0.7524	75.24%
Honey bee toxicity	-	0.6881	68.81%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6341	63.41%
Fish aquatic toxicity	+	0.9869	98.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.34%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.72%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.24%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.13%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.01%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.47%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.27%	95.17%
CHEMBL4208	P20618	Proteasome component C5	90.56%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	90.05%	90.20%
CHEMBL240	Q12809	HERG	89.11%	89.76%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.33%	83.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.84%	99.15%
CHEMBL3194	P02766	Transthyretin	87.07%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.38%	94.73%
CHEMBL210	P07550	Beta-2 adrenergic receptor	86.28%	96.90%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.72%	97.21%
CHEMBL2535	P11166	Glucose transporter	85.37%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.32%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.52%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.44%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.30%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.36%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.71%	93.81%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.70%	96.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.13%	95.34%

Plants that contains it

• Magnolia officinalis

Cross-Links

• PubChem: 5319207
• NPASS: NPC67225
• LOTUS: LTS0090319
• wikiData: Q105002927