(2S,3S,4R,5R,6S)-2-[(1R,2S)-3-hydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162892258
Connections displayed (default: 10).
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-2-[(1R,2S)-3-hydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C25H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGHJPAAKWMIBKL-QVXDOARQSA-N |
| Fcsp3 | 0.52 |
| Logs | -4.128 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.418 |
| Compound Name | (2S,3S,4R,5R,6S)-2-[(1R,2S)-3-hydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3761170000000025 |
| Inchi | InChI=1S/C25H34O12/c1-34-18-10-14(5-6-15(18)29)24(37-25-23(33)22(32)21(31)19(11-27)36-25)20(12-28)35-17-7-4-13(3-2-8-26)9-16(17)30/h4-7,9-10,19-33H,2-3,8,11-12H2,1H3/t19-,20-,21-,22+,23-,24+,25+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]([C@H](CO)OC2=C(C=C(C=C2)CCCO)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alcea Rosea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Araiostegiella Perdurans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Balanops Australiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Jenseni (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euonymus Tingens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hylocomium Splendens (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Kokoona Reflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Maesa Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Millettia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Monodora Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pinus Strobus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Pluchea Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Salacia Lehmbachii (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Salvia Yosgadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Sideritis Brevibracteata (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Sideroxylon Cubense (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Viguiera Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients