Goniolactone B
PubChem CID: 5478949
Connections displayed (default: 10).
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| Compound Synonyms | Goniolactone B, (2S)-5,7-dihydroxy-6-[(1S,2R)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one, (2S)-5,7-dihydroxy-6-((1S,2R)-2-hydroxy-2-((2R)-6-oxo-2,3-dihydropyran-2-yl)-1-phenylethyl)-2-phenyl-2,3-dihydrochromen-4-one, CHEMBL464289, 437986-71-5 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-5,7-dihydroxy-6-[(1S,2R)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C28H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVXSIKNLZGNCDG-XLQFRCBESA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.92 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.906 |
| Compound Name | Goniolactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.56682802857143 |
| Inchi | InChI=1S/C28H24O7/c29-18-14-21(16-8-3-1-4-9-16)34-22-15-19(30)26(28(33)25(18)22)24(17-10-5-2-6-11-17)27(32)20-12-7-13-23(31)35-20/h1-11,13,15,20-21,24,27,30,32-33H,12,14H2/t20-,21+,24+,27+/m1/s1 |
| Smiles | C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)C3=C(C4=C(C=C3O)O[C@@H](CC4=O)C5=CC=CC=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Amuyon (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Arvensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Goniothalamus Cheliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Goniothalamus Dolichocarpus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Goniothalamus Gardneri (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Griffithii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Goniothalamus Howii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Goniothalamus Leiocarpus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Goniothalamus Macranthus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Goniothalamus Malayanus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Goniothalamus Sesquipedalis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Goniothalamus Thwaitesii (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Goniothalamus Undulatus (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Goniothalamus Waynaadensis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Goniothalamus Wightii (Plant) Rel Props:Reference: