Goniodiol 7-acetate
PubChem CID: 126414
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| Compound Synonyms | Goniodiol 7-acetate, 96422-53-6, Goniodiol-7-monoacetate, [(1R,2R)-2-hydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate, 7-Acetylgoniodiol, Goniodiol monoacetate, 2H-Pyran-2-one,6-[(1R,2R)-1-(acetyloxy)-2-hydroxy-2-phenylethyl]-5,6-dihydro-, (6R)-, CHEMBL454527, DTXSID30914520, AKOS032948914, FS-9449, CS-0024531, (7,8-Dihydro-7-acetoxy-8-hydroxystyryl)-5,6-dihydro-2-pyrone, 2-Hydroxy-1-(6-oxo-3,6-dihydro-2H-pyran-2-yl)-2-phenylethyl acetate, (1R,2R)-2-HYDROXY-1-[(2R)-6-OXO-2,3-DIHYDROPYRAN-2-YL]-2-PHENYLETHYL ACETATE, [S,(+)]-6BETA-[(1S,2S)-1-ACETYLOXY-2-HYDROXY-2-PHENYLETHYL]-5,6-DIHYDRO-2H-PYRAN-2-ONE, 2H-Pyran-2-one, 6-(1-(acetyloxy)-2-hydroxy-2-phenylethyl)-5,6-dihydro-, (6R-(6R*(1R*,2R*)))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Kavalactones and derivatives |
| Deep Smiles | CC=O)O[C@H][C@@H]cccccc6))))))O))[C@H]CC=CC=O)O6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCCC(CCC2CCCCC2)O1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2R)-2-hydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O5 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CCc2ccccc2)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZBNYDADZMLZTAX-YUELXQCFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.964 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.145 |
| Synonyms | goniodiol monoacetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, O=C1C=CCCO1 |
| Compound Name | Goniodiol 7-acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4214856 |
| Inchi | InChI=1S/C15H16O5/c1-10(16)19-15(12-8-5-9-13(17)20-12)14(18)11-6-3-2-4-7-11/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14-,15+/m1/s1 |
| Smiles | CC(=O)O[C@@H]([C@H]1CC=CC(=O)O1)[C@@H](C2=CC=CC=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Styrylpyrones |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Monelli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eliokarmos Thyrsoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Amuyon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Goniothalamus Sesquipedalis (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Gymnacranthera Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all