4,5,14-Trihydroxy-17-(hydroxymethyl)-13-methoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-8-one
PubChem CID: 102421890
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| Compound Synonyms | CHEMBL4202886 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,14-trihydroxy-17-(hydroxymethyl)-13-methoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C19H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJEIHDUTMBEJHM-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.847 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.151 |
| Compound Name | 4,5,14-Trihydroxy-17-(hydroxymethyl)-13-methoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2378514000000003 |
| Inchi | InChI=1S/C19H18O6/c1-25-17-3-8-2-11-13(7-20)18(9(8)4-16(17)23)10-5-14(21)15(22)6-12(10)19(11)24/h3-6,11,13,18,20-23H,2,7H2,1H3 |
| Smiles | COC1=C(C=C2C3C(C(CC2=C1)C(=O)C4=CC(=C(C=C34)O)O)CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients