Panajaponol A
PubChem CID: 52951889
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Panajaponol A, Panajaponol A, (rel)-, CHEBI:67972, (2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-2-(((3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-((Z,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl)-3,12-dihydroxy-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)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(Z,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3,12-dihydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL1773979, Q27136457 |
|---|---|
| Topological Polar Surface Area | 259.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(Z,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3,12-dihydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C42H72O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWKIKXPYYLORMJ-LFBJWFFQSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.937 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.618 |
| Compound Name | Panajaponol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 816.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 816.487 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 817.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.0741426000000045 |
| Inchi | InChI=1S/C42H72O15/c1-20(17-43)9-8-12-42(7,53)21-10-14-40(5)28(21)22(46)15-26-39(4)13-11-27(47)38(2,3)35(39)23(16-41(26,40)6)54-37-34(32(51)30(49)25(19-45)56-37)57-36-33(52)31(50)29(48)24(18-44)55-36/h9,21-37,43-53H,8,10-19H2,1-7H3/b20-9-/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1 |
| Smiles | C/C(=C/CC[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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)/CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Lotus Japonicus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Orostachys Japonicus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Panax Papyrifer (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Panax Sikkimensis (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Panax Spinosus (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Ranunculus Japonicus (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Styrax Japonicus (Plant) Rel Props:Reference: