Goniodiol
PubChem CID: 180702
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| Compound Synonyms | GONIODIOL, 96422-52-5, (2R)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one, DTXSID70242253, (6R)-6-[(1R,2R)-1,2-DIHYDROXY-2-PHENYLETHYL]-5,6-DIHYDRO-2H-PYRAN-2-ONE, (+)-Goniodiol, 2H-Pyran-2-one, 6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-5,6-dihydro-,(6R)-, (2R)-2-((1R,2R)-1,2-dihydroxy-2-phenylethyl)-2,3-dihydropyran-6-one, Stereoisomer of Goniodiol, CHEMBL490371, SCHEMBL2329557, DTXCID70164744, HY-N3964, AKOS032948955, FS-8637, DA-73844, CS-0024530, AN-459/21174007, (6R)-6-[(1R,2R)-1,2-DIHYDROXY-2-PHENYLETHYL]-5,6-DIHYDROPYRAN-2-ONE, (R)-6-((1R,2R)-1,2-Dihydroxy-2-phenylethyl)-5,6-dihydro-2H-pyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Kavalactones and derivatives |
| Deep Smiles | O=CC=CC[C@@H]O6)[C@@H][C@@H]cccccc6))))))O))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCCC(CCC2CCCCC2)O1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O4 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CCc2ccccc2)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RTNQVKQMVIXUPZ-RTXFEEFZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3076923076923077 |
| Logs | -0.886 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.503 |
| Synonyms | goniodiol |
| Esol Class | Very soluble |
| Functional Groups | CO, O=C1C=CCCO1 |
| Compound Name | Goniodiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| 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 | -1.9666326705882349 |
| Inchi | InChI=1S/C13H14O4/c14-11-8-4-7-10(17-11)13(16)12(15)9-5-2-1-3-6-9/h1-6,8,10,12-13,15-16H,7H2/t10-,12-,13+/m1/s1 |
| Smiles | C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)O)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 Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Goniothalamus Sesquipedalis (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Gymnacranthera Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all