Neolloydosin
PubChem CID: 24721183
Connections displayed (default: 10).
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| Compound Synonyms | Neolloydosin, 20226-67-9, Acetovanillone primeveroside, AKOS040735402, NCGC00384614-01, NCGC00384614-01_C20H28O12_4-Acetyl-2-methoxyphenyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C20H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBILEZBWIBJOSA-UMSLJHCASA-N |
| Fcsp3 | 0.65 |
| Logs | -1.668 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.867 |
| Compound Name | Neolloydosin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 460.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6956284000000004 |
| Inchi | InChI=1S/C20H28O12/c1-8(21)9-3-4-11(12(5-9)28-2)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)10(22)6-29-19/h3-5,10,13-20,22-27H,6-7H2,1-2H3/t10-,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1 |
| Smiles | CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Liljestrandii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Merremia Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients