Phyllanthin

Details

• Internal ID: 21494e6e-9d79-4be4-8af6-de0e3dd64e24
• Taxonomy: Lignans, neolignans and related compounds > Dibenzylbutane lignans
• IUPAC Name: 4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
• SMILES (Canonical): COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC(=C(C=C2)OC)OC)COC
• SMILES (Isomeric): COC[C@@H](CC1=CC(=C(C=C1)OC)OC)[C@H](CC2=CC(=C(C=C2)OC)OC)COC
• InChI: InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1
• InChI Key: KFLQGJQSLUYUBF-WOJBJXKFSA-N
• Popularity: 40 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₆
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.23553880 g/mol
• Topological Polar Surface Area (TPSA): 55.40 Ų
• XlogP: 4.20

Synonyms

• 10351-88-9
• UNII-75O1TFF47Z
• NSC-619043
• 75O1TFF47Z
• NSC619043
• CHEBI:8177
• NSC 619043
• 4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
• NCI60_005684
• Benzene, 1,1'-(2,3-bis(methoxymethyl)-1,4-butanediyl)bis(3,4-dimethoxy-, (S-(R*,R*))-
• PHYLLANTHIN (USP-RS)
• PHYLLANTHIN [USP-RS]
• BUTANE, 1,4-DIMETHOXY-2,3-DIVERATRYL-, (2S,3S)-(+)-
• BENZENE, 1,1'-((2S,3S)-2,3-BIS(METHOXYMETHYL)-1,4-BUTANEDIYL)BIS(3,4-DIMETHOXY-
• AC1L7DK7
• Phyllanthin, analytical standard
• CHEMBL1253999
• Tetra-O-methylsecoisolariciresinol
• DTXSID001319088
• HY-N4107
• AKOS032948449
• 3,3',4,4',9,9'-Hexamethoxylignan
• MS-27324
• CS-0032115
• A1-06840
• PHYLLANTHIN (CONSTITUENT OF PHYLLANTHUS AMARUS)
• Q27107847
• PHYLLANTHIN (CONSTITUENT OF PHYLLANTHUS AMARUS) [DSC]
• Phyllanthin, United States Pharmacopeia (USP) Reference Standard
• 4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxy-benzene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	96.08%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	95.18%	90.20%
CHEMBL2581	P07339	Cathepsin D	92.72%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.67%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.63%	99.17%
CHEMBL2535	P11166	Glucose transporter	88.50%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.68%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.78%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.65%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.77%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.55%	94.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.40%	90.24%

Plants that contains it

• Phyllanthus amarus
• Phyllanthus niruri
• Phyllanthus urinaria

Cross-Links

• PubChem: 358901
• LOTUS: LTS0236814
• wikiData: Q27107847