Altissimacoumarin F
PubChem CID: 60201876
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| Compound Synonyms | Altissimacoumarin F, 7-((2R,3R)-2-hydroxy-3-((2S,3S)-3-(2-methylprop-1-enyl)oxiran-2-yl)butoxy)-6,8-dimethoxychromen-2-one, 7-[(2R,3R)-2-hydroxy-3-[(2S,3S)-3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one, CHEMBL2071528 |
|---|---|
| Topological Polar Surface Area | 86.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q96EB6 |
| Iupac Name | 7-[(2R,3R)-2-hydroxy-3-[(2S,3S)-3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INDVJVFRQZLXKM-XJOINEQPSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.017 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.805 |
| Compound Name | Altissimacoumarin F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.967164114285715 |
| Inchi | InChI=1S/C21H26O7/c1-11(2)8-16-18(27-16)12(3)14(22)10-26-20-15(24-4)9-13-6-7-17(23)28-19(13)21(20)25-5/h6-9,12,14,16,18,22H,10H2,1-5H3/t12-,14+,16+,18+/m1/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H](O1)C=C(C)C)[C@H](COC2=C(C=C3C=CC(=O)OC3=C2OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all