Isodeoxypodophyllotoxin
Basic information
- CAS
17187-81-4- Standard SMILES
COc1cc([C@@H]2c3cc4c(cc3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC- InChIKey
ZGLXUQQMLLIKAN-SMHULIPUSA-N- Molecular formula
- C22H22O7
- Average molar mass
- 398.4 g/mol
- Monoisotopic mass
- 398.13655304
Overview
Isodeoxypodophyllotoxin has been reported in Condea verticillata and Anthriscus sylvestris with data available.
Names & identifiers
- Preferred name
- Isodeoxypodophyllotoxin
- IUPAC
- (5R,5aS,8aS)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Names & synonyms
IsodeoxypodophyllotoxinDTXSID30318504(5R,5aS,8aS)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one(5R,5aS,8aS)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-(2)benzofuro(5,6-f)(1,3)benzodioxol-6-oneRefChem:923676DTXCID7026962717187-81-4PODOPHYLLOTOXIN, DEOXY ISOMERIsodesoxypodophyllotoxin(+)-IsodeoxypodophyllotoxinCHEMBL476679CCG-35645
Show more names
NSC332045NSC-332045XI161811(5R,5aS,8aS)-5-(3,4,5-Trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
Database identifiers
- CAS
17187-81-4- PubChem CID
- 332809
- DTXSID
DTXSID30318504- ChEMBL
CHEMBL476679- Nikkaji
- J513.305J
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 72.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 598
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Semisynthetic conjugates of various toxic molecules, including RADIOACTIVE ISOTOPES and bacterial or plant toxins, with specific immune substances such as IMMUNOGLOBULINS; MONOCLONAL ANTIBODIES; and ANTIGENS. The antitumor or antiviral immune substance carries the toxin to the tumor or infected cell where the toxin exerts its poisonous effect.
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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