NPs Basic Information

Name
Ginsenoside F1
Molecular Formula C36H62O9
IUPAC Name*
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C
InChI
InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1
InChIKey
XNGXWSFSJIQMNC-FIYORUNESA-N
Synonyms
Ginsenoside F1; 53963-43-2; GINSENOSIDEF1; 20(S)-ginsenoside F1; CHEBI:77150; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol; MFCD06410947; (20S)-ginsenoside F1; CHEMBL584011; DTXSID00968777; HY-N0598; Ginsenoside F1, >=98% (HPLC); s9299; ZINC49722871; AKOS037514665; CCG-270314; CS-3842; AS-76768; C20780; 963G432; Q-100611; Q27146705; (beta,6alpha,12beta)-3,6,12-trihydroxydammar-24-en-20-yl beta-D-glucopyranoside
CAS 53963-43-2
PubChem CID 9809542
ChEMBL ID CHEMBL584011
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene glycosides
          • Direct Parent: Triterpene saponins

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 638.9 ALogp: 4.3
HBD: 7 HBA: 9
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 160.0 Aromatic Rings: 5
Heavy Atoms: 45 QED Weighted: 0.204

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.189 MDCK Permeability: 0.00001640
Pgp-inhibitor: 0.997 Pgp-substrate: 0.273
Human Intestinal Absorption (HIA): 0.457 20% Bioavailability (F20%): 0.712
30% Bioavailability (F30%): 0.918

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.023 Plasma Protein Binding (PPB): 82.96%
Volume Distribution (VD): 0.591 Fu: 6.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.134
CYP2C19-inhibitor: 0.003 CYP2C19-substrate: 0.723
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.064
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.082
CYP3A4-inhibitor: 0.145 CYP3A4-substrate: 0.095

ADMET: Excretion

Clearance (CL): 1.41 Half-life (T1/2): 0.398

ADMET: Toxicity

hERG Blockers: 0.131 Human Hepatotoxicity (H-HT): 0.295
Drug-inuced Liver Injury (DILI): 0.008 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.244 Maximum Recommended Daily Dose: 0.044
Skin Sensitization: 0.771 Carcinogencity: 0.006
Eye Corrosion: 0.003 Eye Irritation: 0.017
Respiratory Toxicity: 0.964
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.