dimethyl (1R,2R,3S,6R,8R,13S,14R,15R,16S)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-3,17-dicarboxylate
PubChem CID: 163026073
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | dimethyl (1R,2R,3S,6R,8R,13S,14R,15R,16S)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-3,17-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C23H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHYAZNCEDKAWRN-FFAPHVNXSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -3.653 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.319 |
| Compound Name | dimethyl (1R,2R,3S,6R,8R,13S,14R,15R,16S)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-3,17-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2713892000000016 |
| Inchi | InChI=1S/C23H28O11/c1-8-9-5-11-22-7-33-23(20(30)32-4,15(22)12(18(28)31-3)19(29)34-11)17(27)14(26)16(22)21(9,2)6-10(24)13(8)25/h9,11-12,14-17,25-27H,5-7H2,1-4H3/t9-,11+,12-,14+,15+,16+,17-,21-,22-,23?/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)C(=O)OC)(OC5)C(=O)OC)O)O)C)O |
| Nring | 5.0 |
| 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 Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients