(Z)-4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-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
PubChem CID: 162845105
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z)-4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-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 | 2.6 |
| Molecular Formula | C34H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YACUINUOCLLMGT-WSPYGXJHSA-N |
| Fcsp3 | 0.6176470588235294 |
| Logs | -2.852 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.585 |
| Compound Name | (Z)-4-[(1R,2R,15S,16R,17R,19S)-5-[(2S)-2,3-dihydroxy-3-methylbutyl]-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-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 Swissadme | 0.0 |
| Exact Mass | 626.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 626.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.025400466666669 |
| Inchi | InChI=1S/C34H42O11/c1-15(29(39)40)9-12-33-28(38)18-13-19(32(6,7)45-33)34(33)22(27(18)42-8)24(37)21-23(36)16-10-11-30(2,3)43-25(16)17(26(21)44-34)14-20(35)31(4,5)41/h9-11,18-20,22,27,35-36,41H,12-14H2,1-8H3,(H,39,40)/b15-9-/t18-,19-,20+,22+,27-,33-,34-/m1/s1 |
| Smiles | C/C(=C/C[C@@]12C(=O)[C@@H]3C[C@@H]([C@@]14[C@H]([C@@H]3OC)C(=O)C5=C(O4)C(=C6C(=C5O)C=CC(O6)(C)C)C[C@@H](C(C)(C)O)O)C(O2)(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 Scrophularia Glabrata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Toxicodendron Radicans (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Vernonanthura Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Wrightia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients