Helianthoside 4
PubChem CID: 44423118
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | HELIANTHOSIDE 4, CHEMBL437173, 942626-11-1 |
|---|---|
| Topological Polar Surface Area | 492.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 95.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2680.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 38.0 |
| Iupac Name | [(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,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-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Molecular Formula | C64H104O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQTQZRLQNYGWHP-BJOYMEBOSA-N |
| Fcsp3 | 0.953125 |
| Logs | -2.687 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.491 |
| Compound Name | Helianthoside 4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1368.66 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1368.66 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1369.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0447310000000085 |
| Inchi | InChI=1S/C64H104O31/c1-24-36(71)40(75)44(79)53(86-24)93-50-47(82)56(89-31(20-66)49(50)92-52-43(78)37(72)28(68)21-84-52)90-35-12-13-60(5)32(61(35,6)23-67)11-14-62(7)33(60)10-9-26-27-17-59(3,4)15-16-64(27,34(70)18-63(26,62)8)58(83)95-57-51(38(73)29(69)22-85-57)94-54-46(81)42(77)48(25(2)87-54)91-55-45(80)41(76)39(74)30(19-65)88-55/h9,24-25,27-57,65-82H,10-23H2,1-8H3/t24-,25-,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-,54-,55-,56-,57-,60-,61-,62+,63+,64+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)CO)O[C@H]4CC[C@]5([C@H]([C@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all