Helianthoside 5
PubChem CID: 44423119
Connections displayed (default: 10).
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| Compound Synonyms | HELIANTHOSIDE 5, CHEMBL227303 |
|---|---|
| Topological Polar Surface Area | 413.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2380.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C59H96O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFSDIOJIALCLSY-YLILBBIMSA-N |
| Fcsp3 | 0.9491525423728814 |
| Logs | -2.99 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.267 |
| Compound Name | Helianthoside 5 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1220.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1220.62 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1221.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.056924200000006 |
| Inchi | InChI=1S/C59H96O26/c1-23-34(64)38(68)42(72)49(77-23)83-46-44(74)51(80-29(21-61)45(46)82-48-41(71)36(66)27(62)22-76-48)81-33-13-14-56(7)30(55(33,5)6)12-15-57(8)31(56)11-10-25-26-18-54(3,4)16-17-59(26,32(63)19-58(25,57)9)53(75)85-52-47(40(70)37(67)28(20-60)79-52)84-50-43(73)39(69)35(65)24(2)78-50/h10,23-24,26-52,60-74H,11-22H2,1-9H3/t23-,24-,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-,56-,57+,58+,59+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C)(C)C)CO)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Annuus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Helianthus Californicus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Helianthus Canescens (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Helianthus Ciliaris (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Helianthus Divaricatus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Helianthus Maximiliani (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Helianthus Mollis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Helianthus Niveus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Helianthus Strumosus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Helianthus Tuberosus (Plant) Rel Props:Reference: