methyl (1R,2R,6R,7R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
PubChem CID: 162927423
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl (1R,2R,6R,7R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C32H42O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLZQXVVKGNJRRF-DYPPXPMASA-N |
| Fcsp3 | 0.75 |
| Logs | -3.464 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.292 |
| Compound Name | methyl (1R,2R,6R,7R,8R,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-7-(3-methylbut-2-enoyl)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.252 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 666.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.660872600000003 |
| Inchi | InChI=1S/C32H42O15/c1-11(2)6-13(34)18-19-12(3)24(47-28-22(39)21(38)20(37)15(9-33)45-28)14(35)8-30(19,4)25-23(40)26(41)32(29(42)43-5)16-7-17(36)46-27(18)31(16,25)10-44-32/h6,15-16,18-23,25-28,33,37-41H,7-10H2,1-5H3/t15-,16-,18-,19-,20-,21+,22-,23-,25-,26+,27-,28+,30+,31+,32+/m1/s1 |
| Smiles | CC1=C(C(=O)C[C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4CC(=O)O3)(OC5)C(=O)OC)O)O)C(=O)C=C(C)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients