Gambogic acid B
PubChem CID: 101377135
Connections displayed (default: 10).
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| Compound Synonyms | Gambogic acid B, HY-N10965, CS-0637798 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z)-4-[(1S,2S,8R,15S,16S,17S,19R)-16-ethoxy-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C40H50O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMAGOAMNTBBBCL-MXHSWORTSA-N |
| Fcsp3 | 0.575 |
| Logs | -3.202 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.301 |
| Compound Name | Gambogic acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 674.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.05986444489796 |
| Inchi | InChI=1S/C40H50O9/c1-10-46-34-26-20-27-37(7,8)49-39(35(26)43,19-15-23(6)36(44)45)40(27)29(34)31(42)28-30(41)24-16-18-38(9,17-11-12-21(2)3)47-32(24)25(33(28)48-40)14-13-22(4)5/h12-13,15-16,18,26-27,29,34,41H,10-11,14,17,19-20H2,1-9H3,(H,44,45)/b23-15-/t26-,27-,29-,34-,38+,39-,40-/m0/s1 |
| Smiles | CCO[C@H]1[C@@H]2C[C@@H]3[C@]4([C@H]1C(=O)C5=C(O4)C(=C6C(=C5O)C=C[C@@](O6)(C)CCC=C(C)C)CC=C(C)C)[C@](C2=O)(OC3(C)C)C/C=C(/C)\C(=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitriche Stagnalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fragaria Chiloensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Millettia Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pteris Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rhizomnium Pseudopunctatum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ruscus Hypoglossum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Salix Babylonica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Scrophularia Glabrata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Toxicodendron Radicans (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vernonanthura Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Wrightia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients