(2S,3R,4S,5S,6R)-2-[3-[(1S,2S)-1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163186969
Connections displayed (default: 10).
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| Topological Polar Surface Area | 188.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[3-[(1S,2S)-1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C26H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMRPNFCTVIPPGP-MHCHAHLESA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.591 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.473 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[3-[(1S,2S)-1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4064694105263174 |
| Inchi | InChI=1S/C26H34O12/c1-34-16-9-15(10-17(11-16)36-26-25(33)24(32)23(31)21(13-29)38-26)22(30)20(12-28)37-18-6-5-14(4-3-7-27)8-19(18)35-2/h3-6,8-11,20-33H,7,12-13H2,1-2H3/b4-3+/t20-,21+,22-,23+,24-,25+,26+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1)[C@@H]([C@H](CO)OC2=C(C=C(C=C2)/C=C/CO)OC)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients