Floralginsenoside Td
PubChem CID: 46224646
Connections displayed (default: 10).
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| Compound Synonyms | Floralginsenoside Td, CHEMBL583330, 1207640-63-8 |
|---|---|
| Topological Polar Surface Area | 407.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-6-en-2-yl]-6,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C53H90O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWFZFDMBILZALY-AVRKVKKXSA-N |
| Fcsp3 | 0.9622641509433962 |
| Logs | -2.473 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.57 |
| Compound Name | Floralginsenoside Td |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1126.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1126.58 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1127.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.132123600000007 |
| Inchi | InChI=1S/C53H90O25/c1-21(2)26(78-69)10-14-53(8,77-48-43(68)39(64)36(61)29(75-48)19-71-45-40(65)33(58)25(57)18-70-45)22-9-13-51(6)32(22)23(55)15-30-50(5)12-11-31(49(3,4)44(50)24(56)16-52(30,51)7)76-47-42(67)38(63)35(60)28(74-47)20-72-46-41(66)37(62)34(59)27(17-54)73-46/h22-48,54-69H,1,9-20H2,2-8H3/t22-,23+,24-,25-,26?,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45?,46?,47-,48-,50+,51+,52+,53-/m0/s1 |
| Smiles | CC(=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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)OO |
| Nring | 8.0 |
| 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:Reference: - 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:Reference: - 8. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Panax Sikkimensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Panax Spinosus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Reference: