5,14-Dihydroxy-17-(hydroxymethyl)-4,13-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-8-one
PubChem CID: 102421889
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| Compound Synonyms | CHEMBL4218689 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,14-dihydroxy-17-(hydroxymethyl)-4,13-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GREPVCBMPSCBED-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.759 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.809 |
| Compound Name | 5,14-Dihydroxy-17-(hydroxymethyl)-4,13-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4467572615384623 |
| Inchi | InChI=1S/C20H20O6/c1-25-17-4-9-3-12-14(8-21)19(10(9)5-15(17)22)11-7-18(26-2)16(23)6-13(11)20(12)24/h4-7,12,14,19,21-23H,3,8H2,1-2H3 |
| Smiles | COC1=C(C=C2C3C(C(CC2=C1)C(=O)C4=CC(=C(C=C34)OC)O)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients