Selaginellin D
PubChem CID: 46885678
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| Compound Synonyms | Selaginellin D, 4-((4-ethoxyphenyl)-(3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-(2-(4-hydroxyphenyl)ethynyl)phenyl)methylidene)cyclohexa-2,5-dien-1-one, 4-[(4-ethoxyphenyl)-[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]methylidene]cyclohexa-2,5-dien-1-one, CHEMBL1090671, 4-[(4-ethoxyphenyl)-[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]methylene]cyclohexa-2,5-dien-1-one, 4-[(4-Ethoxyphenyl){4'-hydroxy-4-(hydroxymethyl)-3-[(4-hydroxyphenyl)ethynyl]biphenyl-2-yl}methylidene]cyclohexa-2,5-dien-1-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(4-ethoxyphenyl)-[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]methylidene]cyclohexa-2,5-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C36H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTBCTHSGTKXCDG-UHFFFAOYSA-N |
| Fcsp3 | 0.0833333333333333 |
| Logs | -4.283 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.35 |
| Compound Name | Selaginellin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 540.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.620083731707319 |
| Inchi | InChI=1S/C36H28O5/c1-2-41-32-19-10-27(11-20-32)35(26-8-17-31(40)18-9-26)36-33(25-6-15-30(39)16-7-25)22-12-28(23-37)34(36)21-5-24-3-13-29(38)14-4-24/h3-4,6-20,22,37-39H,2,23H2,1H3 |
| Smiles | CCOC1=CC=C(C=C1)C(=C2C=CC(=O)C=C2)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)O)CO)C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Pulvinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all