Pterolinus E
PubChem CID: 53354911
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pterolinus E, CHEBI:67385, rel-2-[(1R,2R)-1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-5-methoxy-1,4-benzoquinone, 2-((1R,2R)-1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione, 2-[(1R,2R)-1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione, rel-2-((1R,2R)-1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl)-5-methoxy-1,4-benzoquinone, CHEMBL1801602, Q27135843 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-[(1R,2R)-1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AKHDQNNOJBGYAP-VVVCHXIZSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.585 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.375 |
| Compound Name | Pterolinus E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4767584782608694 |
| Inchi | InChI=1S/C17H18O6/c1-9(11-7-14(20)16(23-3)8-12(11)18)17(21)10-4-5-15(22-2)13(19)6-10/h4-9,17,19,21H,1-3H3/t9-,17-/m1/s1 |
| Smiles | C[C@H](C1=CC(=O)C(=CC1=O)OC)[C@H](C2=CC(=C(C=C2)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all