Selaginellin
PubChem CID: 16664188
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| Compound Synonyms | selaginellin, 941269-84-7, CHEMBL3394769, 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one, 4-((3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-(2-(4-hydroxyphenyl)ethynyl)phenyl)-(4-hydroxyphenyl)methylidene)cyclohexa-2,5-dien-1-one, BDBM50060922, HY-N10083, AKOS040763526, FS-8165, DA-57781, CS-0255503 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, Q08499 |
| Iupac Name | 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one |
| Prediction Hob | 0.0 |
| Target Id | NPT178, NPT1464 |
| Xlogp | 6.3 |
| Molecular Formula | C34H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJSFYXIEVFIZJC-UHFFFAOYSA-N |
| Fcsp3 | 0.0294117647058823 |
| Logs | -3.926 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.976 |
| Compound Name | Selaginellin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.162 |
| Formal Charge | 0.0 |
| 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 | -7.165662815384618 |
| Inchi | InChI=1S/C34H24O5/c35-21-26-10-20-31(23-4-13-28(37)14-5-23)34(32(26)19-3-22-1-11-27(36)12-2-22)33(24-6-15-29(38)16-7-24)25-8-17-30(39)18-9-25/h1-2,4-18,20,35-38H,21H2 |
| Smiles | C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)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 Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all