(20S)-Panaxatriol
PubChem CID: 12313936
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| Compound Synonyms | Panaxatriol, (20S)-Panaxatriol, UPCMLD-DP046, CHEMBL1357750, UPCMLD-DP046:001, UPCMLD-DP046:002, AKOS037514767, CCG-208596, NCGC00161615-01, SR-05000002178, SR-05000002178-2, (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P25779, P02791, Q03164, P51450 |
| Iupac Name | (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C30H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFJUYMMIBFBOJY-AQIAMZLMSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.648 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.93 |
| Compound Name | (20S)-Panaxatriol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 476.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.220000400000003 |
| Inchi | InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ginseng (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Panax Papyrifer (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Panax Sikkimensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Panax Spinosus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Reference: