Ginsenoside Rh4
PubChem CID: 21599928
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| Compound Synonyms | Ginsenoside Rh4, 174721-08-5, Ginsenoside Rh(4), (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-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-(((3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-((2E)-6-methylhepta-2,5-dien-2-yl)-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, (3beta,6alpha,12beta,20E)-3,12-Dihydroxydammara-20(22),24-dien-6-yl beta-D-glucopyranoside, , CHEMBL504029, 6-O-glucopyranosyldammar-20(22),24-diene-3,6,12-triol, CHEBI:176255, DTXSID001317113, (3beta,6alpha,12beta,20E)-3,12-dihydroxydammara-20(22),24-dien-6-yl-beta-D-glucopyranoside, HY-N0905, MFCD22125012, AKOS030526659, CS-3843, FS-7833, OG31928, NCGC00485965-01, AC-34672, DA-63767 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CC3C4CCCC4CCC3C3CCCCC23)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5/C=C/CC=CC)C)))))/C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-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 |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H60O8 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZTXYFOXQFKYRP-TXRYYSRHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.157 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.523 |
| Synonyms | ginsenoside rh4 |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Ginsenoside Rh4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.429 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 620.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.833981600000004 |
| Inchi | InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11+/t21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,34-,35-,36-/m1/s1 |
| Smiles | CC(=CC/C=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)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all