Natural Product: ENC002246

NPs Basic Information

Download MOL File
Name
Ginsenoside Rh1
Molecular Formula C36H62O9
IUPAC Name*
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C
InChI
InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/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
RAQNTCRNSXYLAH-RFCGZQMISA-N
Synonyms
Ginsenoside Rh1; 63223-86-9; 20(S)-Ginsenoside Rh1; Sanchinoside B2; Prosapogenin A2; Sanchinoside Rh1; XBR6F7G8FU; ginsenoside-Rh1; MFCD09951797; ginsenoside Rh(1); ginsenoside G-Rh(1); GINSENOSIDE RH 1; UNII-XBR6F7G8FU; S-GINSENOSIDE RH1; (20S)-ginsenoside Rh1; BIDD:ER0183; CHEMBL466844; DTXSID80979245; (3beta,6alpha,12beta)-3,12,20-Trihydroxydammar-24-en-6-yl beta-D-glucopyranoside; CHEBI:142487; HMS3886D18; (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; HY-N0604; GINSENOSIDE RH1, (20S)-; BDBM50023447; Ginsenoside Rh1, analytical standard; s9129; ZINC49852137; AKOS025311542; CCG-270315; CS-3834; AS-75346; C22129; A834283; Q-100729; beta-D-Glucopyranoside, (3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl; (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; (2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol; (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-3,12-bis(oxidanyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane-3,4,5-; .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,12.BETA.)-3,12,20-TRIHYDROXYDAMMAR-24-EN-6-YL
CAS 63223-86-9
PubChem CID 12855920
ChEMBL ID CHEMBL466844
*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: 0.161

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.161 MDCK Permeability: 0.00003070
Pgp-inhibitor: 0.996 Pgp-substrate: 0.057
Human Intestinal Absorption (HIA): 0.184 20% Bioavailability (F20%): 0.893
30% Bioavailability (F30%): 0.973

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 83.47%
Volume Distribution (VD): 0.615 Fu: 6.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.004 CYP1A2-substrate: 0.12
CYP2C19-inhibitor: 0.004 CYP2C19-substrate: 0.709
CYP2C9-inhibitor: 0.022 CYP2C9-substrate: 0.062
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.074
CYP3A4-inhibitor: 0.162 CYP3A4-substrate: 0.132

ADMET: Excretion

Clearance (CL): 1.637 Half-life (T1/2): 0.491

ADMET: Toxicity

hERG Blockers: 0.13 Human Hepatotoxicity (H-HT): 0.259
Drug-inuced Liver Injury (DILI): 0.009 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.284 Maximum Recommended Daily Dose: 0.048
Skin Sensitization: 0.686 Carcinogencity: 0.009
Eye Corrosion: 0.003 Eye Irritation: 0.018
Respiratory Toxicity: 0.96
*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.