NPs Basic Information
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Name |
Ginsenoside F1
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| 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
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| 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
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| 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
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| InChIKey |
XNGXWSFSJIQMNC-FIYORUNESA-N
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| 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
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| CAS | 53963-43-2 | |
| PubChem CID | 9809542 | |
| ChEMBL ID | CHEMBL584011 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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 |
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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 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 82.96% |
| Volume Distribution (VD): | 0.591 | Fu: | 6.57% |
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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 |
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ADMET: Excretion
| Clearance (CL): | 1.41 | Half-life (T1/2): | 0.398 |
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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 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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