Pterolinus D
PubChem CID: 53262821
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| Compound Synonyms | Pterolinus D, CHEBI:67384, 1-[1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione, 1-(1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl)-4-methoxy-7-oxabicyclo(4.1.0)hept-3-ene-2,5-dione, 6-(1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl)-3-methoxy-7-oxabicyclo(4.1.0)hept-3-ene-2,5-dione, 6-[1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione, CHEMBL1801601, Q27135842 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-[1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XGVFUXKEPNXXRI-UHFFFAOYSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.662 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.097 |
| Compound Name | Pterolinus D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 334.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2970088 |
| Inchi | InChI=1S/C17H18O7/c1-8(14(20)9-4-5-11(22-2)10(18)6-9)17-13(19)7-12(23-3)15(21)16(17)24-17/h4-8,14,16,18,20H,1-3H3 |
| Smiles | CC(C(C1=CC(=C(C=C1)OC)O)O)C23C(O2)C(=O)C(=CC3=O)OC |
| Nring | 3.0 |
| 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