Ginsenoside Ra1
PubChem CID: 100941542
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| Compound Synonyms | Ginsenoside Ra1, 83459-41-0, CHEBI:229129, DTXSID901316881, HY-N2506, IDA45941, AKOS032946049, AC-34670, DA-63762, MS-32054, CS-0022777 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 416.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CCC3CCCC(CCC4CCC5C4CCC4C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3)CC2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C[C@@H]O)[C@H][C@@]6C)CC[C@@H]5[C@@]O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 84.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OCC3CCCC(OCC4CCC5C4CCC4C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC54)O3)OC2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2210.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C58H98O26 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OCC3CCCC(OCC4CCC5C4CCC4C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC54)O3)OC2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVMXBSSOCCPAOR-WWJNHZDPSA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -2.609 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.857 |
| Synonyms | ginsenoside ra1 |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Ginsenoside Ra1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1210.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1210.63 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1211.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.478955200000008 |
| Inchi | InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)39(66)30(81-52)22-76-49-45(72)40(67)31(23-77-49)80-50-44(71)36(63)27(62)21-75-50)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)82-53-48(43(70)38(65)29(20-60)79-53)83-51-46(73)41(68)37(64)28(19-59)78-51/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31-,32-,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,55-,56+,57+,58-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O)C |
| Nring | 9.0 |
| 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 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