Selaginpulvilin A
PubChem CID: 76283410
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| Compound Synonyms | CHEMBL4444637, Selaginpulvilin A, SCHEMBL16660634, BDBM50510087 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(hydroxymethyl)-9,9-bis(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)ethynyl]fluoren-2-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Target Id | NPT1464 |
| Xlogp | 6.4 |
| Is Pains | False |
| Molecular Formula | C34H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGYJQJIHZIAYCL-UHFFFAOYSA-N |
| Fcsp3 | 0.0588235294117647 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Selaginpulvilin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 512.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.40850896923077 |
| Inchi | InChI=1S/C34H24O5/c35-20-22-4-17-31-30-18-15-28(39)19-32(30)34(23-5-11-26(37)12-6-23,24-7-13-27(38)14-8-24)33(31)29(22)16-3-21-1-9-25(36)10-2-21/h1-2,4-15,17-19,35-39H,20H2 |
| Smiles | C1=CC(=CC=C1C#CC2=C(C=CC3=C2C(C4=C3C=CC(=C4)O)(C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients