5'-Demethoxydeoxypodophyllotoxin
PubChem CID: 320372
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| Compound Synonyms | 5'-Demethoxydeoxypodophyllotoxin, Morelensin, 63700-40-3, NSC 267715, (5R,5aR,8aR)-5-(3,4-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one, (-)-Morelensin, C10551, CHEBI:1959, DTXSID10313219, NSC267715, NSC-267715, BURSERA MICROPHYLLA B613802K088, Q27105536 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,5aR,8aR)-5-(3,4-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MKWAWTRNIPHOLB-SVIJTADQSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.959 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.796 |
| Compound Name | 5'-Demethoxydeoxypodophyllotoxin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.23937588888889 |
| Inchi | InChI=1S/C21H20O6/c1-23-15-4-3-11(6-16(15)24-2)19-14-8-18-17(26-10-27-18)7-12(14)5-13-9-25-21(22)20(13)19/h3-4,6-8,13,19-20H,5,9-10H2,1-2H3/t13-,19+,20-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients