8-[3-[(2S,3S,6S)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,4-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
PubChem CID: 6325929
Connections displayed (default: 10).
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| Topological Polar Surface Area | 223.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 958.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 8-[3-[(2S,3S,6S)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,4-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C27H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZQHZTBOPIIMQG-GHMWBEFTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.465 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.204 |
| Compound Name | 8-[3-[(2S,3S,6S)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,4-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 602.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8653236761904799 |
| Inchi | InChI=1S/C27H38O15/c1-25(2,18(29)7-15-17(37-4)8-16(36-3)14-5-6-19(30)41-20(14)15)42-24-22(32)27(34,35)9-13(40-24)10-38-23-21(31)26(33,11-28)12-39-23/h5-6,8,13,18,21-24,28-29,31-35H,7,9-12H2,1-4H3/t13-,18?,21-,22-,23+,24-,26?/m0/s1 |
| Smiles | CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O[C@H]3[C@@H](C(C[C@H](O3)CO[C@H]4[C@@H](C(CO4)(CO)O)O)(O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Peucedanum Rubricaule (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tagetes Patula (Plant) Rel Props:Source_db:cmaup_ingredients