[(1S,9S,19R,21S,22R,23R)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,24-tetraoxapentacyclo[17.3.1.17,11.04,9.010,15]tetracosa-4,10,12,14-tetraen-23-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 163190507
Connections displayed (default: 10).
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| Topological Polar Surface Area | 450.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,9S,19R,21S,22R,23R)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,24-tetraoxapentacyclo[17.3.1.17,11.04,9.010,15]tetracosa-4,10,12,14-tetraen-23-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C41H30O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZSINGZMFXQBMF-CKGPCKTDSA-N |
| Fcsp3 | 0.2195121951219512 |
| Logs | -1.821 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.494 |
| Compound Name | [(1S,9S,19R,21S,22R,23R)-7,8,8,12,13-pentahydroxy-3,6,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,24-tetraoxapentacyclo[17.3.1.17,11.04,9.010,15]tetracosa-4,10,12,14-tetraen-23-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 954.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 954.097 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 954.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.243393270588238 |
| Inchi | InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)64-30-22-9-62-37(57)13-7-21(48)29(53)31-24(13)25-14(8-23(49)41(61,68-31)40(25,59)60)38(58)65-32(30)33(66-35(55)11-3-17(44)27(51)18(45)4-11)39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25-,30-,32+,33-,39+,41?/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C6(C([C@H]5C7=C(O6)C(=C(C=C7C(=O)O1)O)O)(O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calodendrum Capense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Caudatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Adonidifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Oxera Splendida (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Stevia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients