2-[(1R,2S,3R,6R,8S,9S,10R,11R,12S,13S)-11,12-dihydroxy-13-methoxycarbonyl-8-[(2S)-1-methoxy-1-oxopropan-2-yl]-9-methyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
PubChem CID: 70692363
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2448519 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 2-[(1R,2S,3R,6R,8S,9S,10R,11R,12S,13S)-11,12-dihydroxy-13-methoxycarbonyl-8-[(2S)-1-methoxy-1-oxopropan-2-yl]-9-methyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C27H36O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOPJOSMHIBNYOK-OFEMSGAVSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -3.529 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.045 |
| Compound Name | 2-[(1R,2S,3R,6R,8S,9S,10R,11R,12S,13S)-11,12-dihydroxy-13-methoxycarbonyl-8-[(2S)-1-methoxy-1-oxopropan-2-yl]-9-methyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5934464000000013 |
| Inchi | InChI=1S/C27H36O13/c1-11(2)7-16(30)40-18-20-26-10-38-27(20,24(35)37-6)21(32)17(31)19(26)25(4,9-15(28)29)13(12(3)22(33)36-5)8-14(26)39-23(18)34/h7,12-14,17-21,31-32H,8-10H2,1-6H3,(H,28,29)/t12-,13-,14+,17+,18+,19+,20+,21-,25-,26+,27-/m0/s1 |
| Smiles | C[C@@H]([C@@H]1C[C@@H]2[C@@]34CO[C@@]([C@@H]3[C@H](C(=O)O2)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]4[C@@]1(C)CC(=O)O)O)O)C(=O)OC)C(=O)OC |
| Nring | 4.0 |
| 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