1-[2-hydroxy-3,6-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-phenylpropan-1-one
PubChem CID: 10699171
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| Compound Synonyms | CHEMBL447130 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[2-hydroxy-3,6-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-phenylpropan-1-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Is Pains | False |
| Molecular Formula | C29H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIBKUVNPLDZFLK-YHRQVHEKSA-N |
| Fcsp3 | 0.5517241379310345 |
| Rotatable Bond Count | 12.0 |
| Compound Name | 1-[2-hydroxy-3,6-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-phenylpropan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.221 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 626.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 626.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7126877818181856 |
| Inchi | InChI=1S/C29H38O15/c1-39-15-10-16(27(40-2)22(34)19(15)14(31)9-8-13-6-4-3-5-7-13)42-29-26(38)24(36)21(33)18(44-29)12-41-28-25(37)23(35)20(32)17(11-30)43-28/h3-7,10,17-18,20-21,23-26,28-30,32-38H,8-9,11-12H2,1-2H3/t17-,18-,20-,21-,23+,24+,25-,26-,28-,29-/m1/s1 |
| Smiles | COC1=CC(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Staigeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hylocereus Ocamponis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ipomopsis Polycladon (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mitrephora Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peperomia Proctorii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scilla Dracomontana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Tamarix Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Xanthosoma Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients