Selaginellin A
PubChem CID: 46885723
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| Compound Synonyms | selaginellin A, 4-((6-(4-hydroxyphenyl)-2-(2-(4-hydroxyphenyl)ethynyl)-3-methylphenyl)-phenylmethylidene)cyclohexa-2,5-dien-1-one, 4-[[6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]-3-methylphenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one, CHEMBL1093144 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]-3-methylphenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C34H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNNJWBQSRKGCFY-UHFFFAOYSA-N |
| Fcsp3 | 0.0294117647058823 |
| Logs | -4.601 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.701 |
| Compound Name | Selaginellin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.065890600000001 |
| Inchi | InChI=1S/C34H24O3/c1-23-7-21-32(25-11-17-29(36)18-12-25)34(31(23)22-10-24-8-15-28(35)16-9-24)33(26-5-3-2-4-6-26)27-13-19-30(37)20-14-27/h2-9,11-21,35-36H,1H3 |
| Smiles | CC1=C(C(=C(C=C1)C2=CC=C(C=C2)O)C(=C3C=CC(=O)C=C3)C4=CC=CC=C4)C#CC5=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