Javanicolide D
PubChem CID: 11455840
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| Compound Synonyms | Javanicolide D, methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-11,12,15,16-tetrahydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate, methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-11,12,15,16-tetrahydroxy-3-((E)-4-hydroxy-3,4-dimethylpent-2-enoyl)oxy-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-17-carboxylate, CHEMBL503843, 713503-91-4 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-11,12,15,16-tetrahydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C28H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYOUNBVBMRXOLD-PVSFWKLVSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.011 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.125 |
| Compound Name | Javanicolide D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 566.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6419200000000016 |
| Inchi | InChI=1S/C28H38O12/c1-11-7-14(29)21(32)26(5)13(11)9-15-27-10-38-28(24(35)37-6,22(33)17(31)19(26)27)20(27)18(23(34)39-15)40-16(30)8-12(2)25(3,4)36/h7-8,13-15,17-22,29,31-33,36H,9-10H2,1-6H3/b12-8+/t13-,14-,15+,17+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([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)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)OC)O)O)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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