Pannellin
PubChem CID: 10791693
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| Compound Synonyms | Pannellin, methyl (10S,11R,12R,13S,14R)-10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo(7.6.0.03,7.010,14)pentadeca-1,3(7),8-triene-12-carboxylate, methyl (10S,11R,12R,13S,14R)-10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate, CHEMBL464992, SCHEMBL2463033, 217481-12-4 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (10S,11R,12R,13S,14R)-10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C28H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMHYJLIVXJIYCQ-IKLPSFCOSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -4.631 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.209 |
| Compound Name | Pannellin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.872143400000002 |
| Inchi | InChI=1S/C28H26O9/c1-32-17-11-9-16(10-12-17)28-21(15-7-5-4-6-8-15)20(26(30)34-3)25(29)27(28,31)22-18(37-28)13-19-23(24(22)33-2)36-14-35-19/h4-13,20-21,25,29,31H,14H2,1-3H3/t20-,21-,25-,27+,28+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(C5=C(C=C4O3)OCO5)OC)O)O)C(=O)OC)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all