Jezonocinol C
PubChem CID: 23634535
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| Compound Synonyms | jezonocinol C, (1S,2S,3R,9R,10S)-3,9-bis(3,4-dihydroxyphenyl)-2,13,15-trihydroxy-4-oxatetracyclo(8.6.1.05,17.011,16)heptadeca-5,11(16),12,14-tetraen-7-one, (1S,2S,3R,9R,10S)-3,9-bis(3,4-dihydroxyphenyl)-2,13,15-trihydroxy-4-oxatetracyclo[8.6.1.05,17.011,16]heptadeca-5,11(16),12,14-tetraen-7-one, CHEMBL403353 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,3R,9R,10S)-3,9-bis(3,4-dihydroxyphenyl)-2,13,15-trihydroxy-4-oxatetracyclo[8.6.1.05,17.011,16]heptadeca-5,11(16),12,14-tetraen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C28H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCRLZIMLAUAPJF-IWSVXSTESA-N |
| Fcsp3 | 0.25 |
| Logs | -4.302 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.843 |
| Compound Name | Jezonocinol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 504.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.392844200000002 |
| Inchi | InChI=1S/C28H24O9/c29-13-8-16-23-15(11-1-3-17(31)19(33)5-11)7-14(30)10-22-25(23)26(24(16)21(35)9-13)27(36)28(37-22)12-2-4-18(32)20(34)6-12/h1-6,8-10,15,23,25-29,31-36H,7H2/t15-,23+,25?,26+,27-,28+/m0/s1 |
| Smiles | C1[C@H]([C@H]2C3[C@H]([C@@H]([C@H](OC3=CC1=O)C4=CC(=C(C=C4)O)O)O)C5=C2C=C(C=C5O)O)C6=CC(=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients