Magnoshinin

Details

• Internal ID: 99952773-100e-401d-87ab-6ad99cc24a47
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: (1R,2S)-5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-1,2-dihydronaphthalene
• SMILES (Canonical): CC1C(C2=C(C=C1C)C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC
• SMILES (Isomeric): C[C@H]1[C@@H](C2=C(C=C1C)C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC
• InChI: InChI=1S/C24H30O6/c1-13-9-15-18(26-4)12-21(29-7)24(30-8)23(15)22(14(13)2)16-10-19(27-5)20(28-6)11-17(16)25-3/h9-12,14,22H,1-8H3/t14-,22-/m1/s1
• InChI Key: MWJAXRZVJODRGN-JLCFBVMHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₆
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.20423867 g/mol
• Topological Polar Surface Area (TPSA): 55.40 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.92
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• (1R,2S)-5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-1,2-dihydronaphthalene
• Naphthalene, 1,2-dihydro-5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-, trans-(+-)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9072	90.72%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6758	67.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8880	88.80%
OATP1B3 inhibitior	+	0.9756	97.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9365	93.65%
P-glycoprotein inhibitior	+	0.8133	81.33%
P-glycoprotein substrate	-	0.7560	75.60%
CYP3A4 substrate	+	0.5309	53.09%
CYP2C9 substrate	+	0.6036	60.36%
CYP2D6 substrate	+	0.3505	35.05%
CYP3A4 inhibition	+	0.8164	81.64%
CYP2C9 inhibition	-	0.6416	64.16%
CYP2C19 inhibition	+	0.7632	76.32%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	+	0.8613	86.13%
CYP2C8 inhibition	+	0.5922	59.22%
CYP inhibitory promiscuity	+	0.9413	94.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8771	87.71%
Carcinogenicity (trinary)	Non-required	0.4935	49.35%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.6013	60.13%
Skin irritation	-	0.7918	79.18%
Skin corrosion	-	0.9814	98.14%
Ames mutagenesis	+	0.5556	55.56%
Human Ether-a-go-go-Related Gene inhibition	+	0.7628	76.28%
Micronuclear	+	0.6318	63.18%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7915	79.15%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7709	77.09%
Acute Oral Toxicity (c)	III	0.4561	45.61%
Estrogen receptor binding	+	0.8503	85.03%
Androgen receptor binding	+	0.6239	62.39%
Thyroid receptor binding	+	0.8203	82.03%
Glucocorticoid receptor binding	+	0.7182	71.82%
Aromatase binding	+	0.5434	54.34%
PPAR gamma	+	0.6425	64.25%
Honey bee toxicity	-	0.8548	85.48%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.8000	80.00%
Fish aquatic toxicity	+	0.9933	99.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.29%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.34%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.84%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.40%	92.94%
CHEMBL2535	P11166	Glucose transporter	85.90%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.65%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.98%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.35%	94.00%

Plants that contains it

• Magnolia salicifolia

Cross-Links

• PubChem: 135783
• LOTUS: LTS0001210
• wikiData: Q105173609