Pterolinus F
PubChem CID: 53262823
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| Compound Synonyms | Pterolinus F, CHEBI:67388, CHEMBL1801605, DTXSID501117441, Q27135846, methyl 2,5-dihydroxy-4-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]benzoate, 1297315-16-2, Benzoic acid, 2,5-dihydroxy-4-[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-propen-1-yl]-, methyl ester |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 2,5-dihydroxy-4-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C18H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OROYBJUZDRBHII-NSHDSACASA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.93 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.109 |
| Compound Name | Pterolinus F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2308832 |
| Inchi | InChI=1S/C18H18O6/c1-4-11(10-5-6-17(23-2)16(21)7-10)12-8-15(20)13(9-14(12)19)18(22)24-3/h4-9,11,19-21H,1H2,2-3H3/t11-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H](C=C)C2=CC(=C(C=C2O)C(=O)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