Heloside A
PubChem CID: 53466475
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| Compound Synonyms | Heloside A, (2R,3R,4S,5S,6R)-2-((2R,5S,6S)-6-((3S,8S,9S,10R,11R,13S,14S,16S,17R)-11,16-dihydroxy-10,13-dimethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-5-hydroxy-2-methylheptoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[(2R,5S,6S)-6-[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-11,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-2-methylheptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL2088129, (22s,25r)-11alpha,16beta,22-trihydroxycholest-5-ene-3beta,26-diyl bis-beta-d-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 259.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R,5S,6S)-6-[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-11,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-2-methylheptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C39H66O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXXFNSODUDJHAV-WHHFEMLGSA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -2.949 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.813 |
| Compound Name | Heloside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 774.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 774.44 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 774.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.802240400000004 |
| Inchi | InChI=1S/C39H66O15/c1-17(16-51-36-34(49)32(47)30(45)26(14-40)53-36)5-8-23(42)18(2)28-24(43)12-22-21-7-6-19-11-20(52-37-35(50)33(48)31(46)27(15-41)54-37)9-10-38(19,3)29(21)25(44)13-39(22,28)4/h6,17-18,20-37,40-50H,5,7-16H2,1-4H3/t17-,18-,20+,21+,22+,23+,24+,25-,26-,27-,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+/m1/s1 |
| Smiles | C[C@H](CC[C@@H]([C@@H](C)[C@H]1[C@H](C[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Spectabilis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Homalanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Perilla Ocymoides (Plant) Rel Props:Source_db:npass_chem_all