(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-4-[(2S,3S)-7-[(E)-3-hydroxyprop-1-enyl]-5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]phenoxy]oxane-3,4,5-triol
PubChem CID: 163041561
Connections displayed (default: 10).
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| Topological Polar Surface Area | 226.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-4-[(2S,3S)-7-[(E)-3-hydroxyprop-1-enyl]-5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]phenoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C30H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQEUDCPPEJCCIP-PHNJYRGBSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.796 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.093 |
| Compound Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-4-[(2S,3S)-7-[(E)-3-hydroxyprop-1-enyl]-5-methoxy-3-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]phenoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 638.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7319711333333343 |
| Inchi | InChI=1S/C30H38O15/c1-14-25(44-20-9-15(4-3-7-31)8-19(39-2)26(20)42-14)17-6-5-16(10-18(17)33)43-28-24(36)23(35)22(34)21(45-28)11-40-29-27(37)30(38,12-32)13-41-29/h3-6,8-10,14,21-25,27-29,31-38H,7,11-13H2,1-2H3/b4-3+/t14-,21+,22+,23-,24+,25+,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H](OC2=C(O1)C(=CC(=C2)/C=C/CO)OC)C3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients