Pterolinus G
PubChem CID: 53354912
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| Compound Synonyms | Pterolinus G, CHEBI:67389, DTXSID901134653, Q27135847, 1,4-Benzenediol, 2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-propen-1-yl]-5-methoxy-, 2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxybenzene-1,4-diol, 1297315-17-3 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-5-methoxybenzene-1,4-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYMCNECXSJAXPB-NSHDSACASA-N |
| Fcsp3 | 0.1764705882352941 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Pterolinus G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8796575636363637 |
| Inchi | InChI=1S/C17H18O5/c1-4-11(10-5-6-16(21-2)14(19)7-10)12-8-15(20)17(22-3)9-13(12)18/h4-9,11,18-20H,1H2,2-3H3/t11-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H](C=C)C2=CC(=C(C=C2O)OC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients