Selaginpulvilin S
PubChem CID: 137628587
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| Compound Synonyms | CHEMBL4443860, Selaginpulvilin S, BDBM50510076 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9S)-7-(hydroxymethyl)-9-(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)ethynyl]-9-(4-methoxyphenyl)fluoren-2-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT1464 |
| Xlogp | 6.7 |
| Molecular Formula | C35H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YELGHOAAARWEJO-DHUJRADRSA-N |
| Fcsp3 | 0.0857142857142857 |
| Logs | -3.625 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.334 |
| Compound Name | Selaginpulvilin S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.623145600000001 |
| Inchi | InChI=1S/C35H26O5/c1-40-29-15-8-25(9-16-29)35(24-6-12-27(38)13-7-24)33-20-28(39)14-19-31(33)32-18-5-23(21-36)30(34(32)35)17-4-22-2-10-26(37)11-3-22/h2-3,5-16,18-20,36-39H,21H2,1H3/t35-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@]2(C3=C(C=CC(=C3)O)C4=C2C(=C(C=C4)CO)C#CC5=CC=C(C=C5)O)C6=CC=C(C=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients