Javanic Acid A
PubChem CID: 70694422
Connections displayed (default: 10).
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| Compound Synonyms | Javanic Acid A, CHEMBL2037035 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-2-[(1R,2S,3R,6R,8S,9S,10R,11R,12S,13S)-9-(carboxymethyl)-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-8-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C26H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZYYYNQHRMDDMP-CBZVXNEVSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -2.859 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.25 |
| Compound Name | Javanic Acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 554.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3708790000000013 |
| Inchi | InChI=1S/C26H34O13/c1-10(2)6-15(29)39-17-19-25-9-37-26(19,23(35)36-5)20(31)16(30)18(25)24(4,8-14(27)28)12(11(3)21(32)33)7-13(25)38-22(17)34/h6,11-13,16-20,30-31H,7-9H2,1-5H3,(H,27,28)(H,32,33)/t11-,12-,13+,16+,17+,18+,19+,20-,24-,25+,26-/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)O |
| 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