Yadanziolide B
PubChem CID: 11744055
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| Compound Synonyms | Yadanziolide B, 95258-13-2, CHEBI:68932, (1R,2R,3R,6S,7R,8S,12S,13S,14R,15R,16S,17R)-2,3,7,12,15,16-hexahydroxy-17-(hydroxymethyl)-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione, (1beta,6alpha,11beta,12alpha,15beta)-1,6,11,12,14,15,21-heptahydroxy-13,20-epoxypicras-3-ene-2,16-dione, (1R,2R,3R,6S,7R,8S,12S,13S,14R,15R,16S,17R)-2,3,7,12,15,16-hexahydroxy-17-(hydroxymethyl)-9,13-dimethyl-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-4,11-dione, CHEMBL1923105, HY-N8399, AKOS040760760, DA-68756, CS-0144048, Q27137286 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,3R,6S,7R,8S,12S,13S,14R,15R,16S,17R)-2,3,7,12,15,16-hexahydroxy-17-(hydroxymethyl)-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C20H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPBBQXZJTIVCTO-VWXLKGNHSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.77 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.656 |
| Compound Name | Yadanziolide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 442.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.05998540000000069 |
| Inchi | InChI=1S/C20H26O11/c1-6-3-7(22)12(25)17(2)8(6)9(23)15-18-5-30-19(4-21,13(26)10(24)11(17)18)20(18,29)14(27)16(28)31-15/h3,8-15,21,23-27,29H,4-5H2,1-2H3/t8-,9-,10-,11-,12-,13+,14+,15-,17+,18+,19-,20+/m1/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)CO)O)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 Brucea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients