Bruceanic Acid E Methyl Ester
PubChem CID: 70688171
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| Compound Synonyms | Bruceanic Acid E Methyl Ester, methyl (1R,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-9-methyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,14-dioxatetracyclo(8.5.0.01,6.02,13)pentadecane-13-carboxylate, methyl (1R,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-9-methyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate, Bruceanate e methyl ester, CHEMBL2037034 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-9-methyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C26H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJGMSKOOJDAQCS-RQSDTPCRSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.76 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.134 |
| Compound Name | Bruceanic Acid E Methyl Ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0763852000000025 |
| Inchi | InChI=1S/C26H34O12/c1-11(2)7-15(28)38-18-20-25-10-36-26(20,23(33)35-6)21(31)17(30)19(25)24(4,9-16(29)34-5)13(12(3)27)8-14(25)37-22(18)32/h7,13-14,17-21,30-31H,8-10H2,1-6H3/t13-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 |
| Smiles | CC(=CC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@@]2([C@H]([C@@H]([C@@H]3[C@@]([C@@H](C[C@H]4OC1=O)C(=O)C)(C)CC(=O)OC)O)O)C(=O)OC)C |
| 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