Multifidoside A
PubChem CID: 132494164
Connections displayed (default: 10).
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| Compound Synonyms | Brachyposide A, Multifidoside A, 1071608-00-8, beta-D-Glucopyranoside, 4-((2S,3S)-2,3-dihydro-3-(hydroxymethyl)-7-((1E)-3-hydroxy-1-propen-1-yl)-1,4-benzodioxin-2-yl)-3-hydroxyphenyl 6-O-D-apio-beta-D-furanosyl- |
|---|---|
| Topological Polar Surface Area | 237.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| 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)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C29H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWONGSUNXBJOMK-LRWUGFCWSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -3.578 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.397 |
| Compound Name | Multifidoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 624.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0068885818181834 |
| Inchi | InChI=1S/C29H36O15/c30-7-1-2-14-3-6-18-19(8-14)43-25(20(10-31)42-18)16-5-4-15(9-17(16)33)41-27-24(36)23(35)22(34)21(44-27)11-39-28-26(37)29(38,12-32)13-40-28/h1-6,8-9,20-28,30-38H,7,10-13H2/b2-1+/t20-,21+,22+,23-,24+,25-,26-,27+,28+,29+/m0/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C=C3)[C@H]4[C@@H](OC5=C(O4)C=C(C=C5)/C=C/CO)CO)O)O)O)O)O)(CO)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