Cathayanon B
PubChem CID: 10032722
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cathayanon B, (5As,10aR)-4-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5aS,10aR)-4-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C40H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUMCPXPDRABAGL-NNLMJVJUSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.93 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.605 |
| Compound Name | Cathayanon B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 708.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.173777661538464 |
| Inchi | InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-32(27)51-40(39,50)38(49)35-31(47)17-30(46)34(37(35)52-39)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(48)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-47,50H,11-12H2,1-3H3/t25-,26-,33-,39+,40+/m1/s1 |
| Smiles | CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@]6([C@@](O5)(C7=C(O6)C=C(C=C7)O)CC=C(C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Cathayana (Plant) Rel Props:Source_db:cmaup_ingredients