Sinolignan B
PubChem CID: 54581699
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| Compound Synonyms | sinolignan B, (5R,5aR,8aS,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-5a,6,8a,9-tetrahydro-5H-(2)benzofuro(6,5-f)(1,3)benzodioxol-8-one, (5R,5aR,8aS,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, CHEMBL1778159 |
|---|---|
| Topological Polar Surface Area | 262.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (5R,5aR,8aS,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C33H40O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDLSJRZSXQFCFE-APVDPNJASA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -1.822 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.294 |
| Compound Name | Sinolignan B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.221 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 724.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.419940647058828 |
| Inchi | InChI=1S/C33H40O18/c1-43-17-3-11(4-18(44-2)23(17)35)21-12-5-15-16(48-10-47-15)6-13(12)30(14-8-45-31(42)22(14)21)51-33-29(41)27(39)25(37)20(50-33)9-46-32-28(40)26(38)24(36)19(7-34)49-32/h3-6,14,19-22,24-30,32-41H,7-10H2,1-2H3/t14-,19+,20+,21+,22+,24+,25+,26-,27-,28+,29+,30-,32+,33-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all