Isopicrodeoxypodophyllotoxin
PubChem CID: 9978176
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| Compound Synonyms | isopicrodeoxypodophyllotoxin, (1S,2S,3R)-(+)-Isopicrodeoxypodophyllotoxin, (5S,5aS,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-(2)benzofuro(5,6-f)(1,3)benzodioxol-6-one, (5S,5aS,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one, CHEMBL255919, SCHEMBL20800078 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P00860 |
| Iupac Name | (5S,5aS,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZGLXUQQMLLIKAN-QTJFZDIUSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.903 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.051 |
| Compound Name | Isopicrodeoxypodophyllotoxin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.317955096551724 |
| Inchi | InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19-,20+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Thuja Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all