[2,3-dihydroxy-5-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl]oxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
PubChem CID: 162880251
Connections displayed (default: 10).
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| Topological Polar Surface Area | 517.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [2,3-dihydroxy-5-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl]oxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C48H32O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODVFOVBUUVJYNY-SQPNUZJNSA-N |
| Fcsp3 | 0.1875 |
| Logs | -1.605 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.617 |
| Compound Name | [2,3-dihydroxy-5-[[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl]oxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1104.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1104.09 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1104.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.643781258227851 |
| Inchi | InChI=1S/C48H32O31/c49-16-1-10(2-17(50)29(16)56)40(63)73-22-4-11(3-18(51)30(22)57)41(64)78-46-39-38-36(75-45(68)15-8-24(55)48(71)47(69,70)28(15)27-14(44(67)77-39)7-21(54)33(60)37(27)79-48)23(74-46)9-72-42(65)12-5-19(52)31(58)34(61)25(12)26-13(43(66)76-38)6-20(53)32(59)35(26)62/h1-8,23,28,36,38-39,46,49-54,56-62,69-71H,9H2/t23-,28+,36-,38+,39-,46+,48+/m1/s1 |
| Smiles | C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6[C@@H]8C(=CC(=O)[C@@](C8(O)O)(O7)O)C(=O)O3)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 10.0 |
| 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