(1S,6S)-3,9-dihydroxy-1,6-dimethyl-5,16-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,8,12,14(18)-pentaene-11,17-dione
PubChem CID: 145956140
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4166293 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,6S)-3,9-dihydroxy-1,6-dimethyl-5,16-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,8,12,14(18)-pentaene-11,17-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGBFJXUIOOOVKF-FHZGZLOMSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.848 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.701 |
| Compound Name | (1S,6S)-3,9-dihydroxy-1,6-dimethyl-5,16-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2(10),3,8,12,14(18)-pentaene-11,17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7575888307692313 |
| Inchi | InChI=1S/C20H18O6/c1-8-5-10-16(22)14-13(21)6-12-11-7-25-19(24)9(11)3-4-20(12,2)15(14)17(23)18(10)26-8/h6,8,22-23H,3-5,7H2,1-2H3/t8-,20-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC5=C(C4=CC3=O)COC5=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients