Ginsenosides
PubChem CID: 3086007
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| Compound Synonyms | Ginsenosides, Panaxosides, GINSENOSIDE, 74749-74-9, UNII-3K198YD54P, 3K198YD54P, (3S,5R,8R,9R,10R,14R,17S)-17-(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-3-ol, Sanchinosides, panaxoside, (1S,3aR,3bR,5aR,7S,9aR,9bR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta(a)phenanthren-7-ol, (1S,3aR,3bR,5aR,7S,9aR,9bR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol, (3S,5R,8R,9R,10R,14R,17S)-17-(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-3-ol, Ginseng, root extract, Ginsengwurzel, extract, Song-sam, root extract, GINSENOSIDES [INCI], Panax ginseng, root extract, BM-RE60, Ginsengwurzel, extract [German], CHEBI:74978, KG 135, DB14152, 257-814-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | CC=CCCC[C@H]CC[C@@]C5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5R,8R,9R,10R,14R,17S)-17-(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-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLHQJXWYMZLQJY-SWIZOJJJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.663 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.438 |
| Synonyms | ginsenoside, ginsenoside rf2 |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Ginsenosides |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 444.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.713612800000001 |
| Inchi | InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21?,22-,23-,24+,25-,27-,28+,29+,30?/m0/s1 |
| Smiles | CC(=CCCC(C)([C@H]1CC[C@@]2(C1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21751844 - 2. Outgoing r'ship
FOUND_INto/from Ginseng (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Panax Papyrifer (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Panax Sikkimensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Panax Spinosus (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Reference: