5-Methoxydehydropodophyllotoxin
PubChem CID: 133997
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| Compound Synonyms | 5-Methoxydehydropodophyllotoxin, 151703-06-9, 5-Mdh-podophyllotoxin, 5-hydroxy-4-methoxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, 5-methoxydebydropodophyllotoxin, CHEMBL459053, DTXSID20164855, 9-Hydroxy-10-methoxy-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(7,3-d)-1,3-dioxol-6(8H)-one, Furo(3',4':6,7)naphtho(7,3-d)-1,3-dioxol-6(8H)-one, 9-hydroxy-10-methoxy-5-(3,4,5-trimethoxyphenyl)- |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-hydroxy-4-methoxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H20O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJSCBCNNQXLIJG-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -4.638 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.834 |
| Compound Name | 5-Methoxydehydropodophyllotoxin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 440.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8596048000000005 |
| Inchi | InChI=1S/C23H20O9/c1-26-13-5-10(6-14(27-2)20(13)28-3)16-11-7-15-21(32-9-31-15)22(29-4)18(11)19(24)12-8-30-23(25)17(12)16/h5-7,24H,8-9H2,1-4H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2=C3C(=C(C4=C(C5=C(C=C24)OCO5)OC)O)COC3=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all