Diselaginellin B
PubChem CID: 145950910
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Diselaginellin B, CHEMBL4171531, HY-N12601, CS-0998238 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-[4-[[4-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]-3-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methoxy]phenyl]ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 13.3 |
| Molecular Formula | C68H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQNKLSMJFFOOTM-UHFFFAOYSA-N |
| Fcsp3 | 0.0294117647058823 |
| Logs | -2.663 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.926 |
| Compound Name | Diselaginellin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1006.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1006.31 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 1007.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.289562101298703 |
| Inchi | InChI=1S/C68H46O9/c69-41-51-19-39-61(45-7-23-54(71)24-8-45)67(65(47-11-27-56(73)28-12-47)48-13-29-57(74)30-14-48)63(51)37-5-44-3-35-60(36-4-44)77-42-52-20-40-62(46-9-25-55(72)26-10-46)68(64(52)38-6-43-1-21-53(70)22-2-43)66(49-15-31-58(75)32-16-49)50-17-33-59(76)34-18-50/h1-4,7-36,39-40,69-73,75H,41-42H2 |
| Smiles | C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)OCC5=C(C(=C(C=C5)C6=CC=C(C=C6)O)C(=C7C=CC(=O)C=C7)C8=CC=C(C=C8)O)C#CC9=CC=C(C=C9)O)CO)C1=CC=C(C=C1)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Pulvinata (Plant) Rel Props:Source_db:cmaup_ingredients