Podophyllotoxin, glucoside
Basic information
- CAS
16481-54-2- Standard SMILES
COc1cc(C2c3cc4c(cc3C(OC3OC(CO)C(O)C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OC- InChIKey
NXVJTGLCCSFGAT-UHFFFAOYSA-N- Molecular formula
- C28H32O13
- Average molar mass
- 576.5 g/mol
- Monoisotopic mass
- 576.18429107
Overview
Podophyllotoxin, glucoside is a furonaphthodioxole.
Names & identifiers
- Preferred name
- Podophyllotoxin, glucoside
- IUPAC
- 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
- English name
- Podophyllotoxin glucoside
- Molecular formula
- C28H32O13
- Molecular weight
- 576.55
Names & synonyms
Podophyllotoxin, glucosideNSC401593PICROPODOPHYLLIN GLUCOSIDEPodophyllotoxin, .beta.-D-glucopyranosideCompound NP-008106Picropodopyllotoxin glycosideorb3172190SCHEMBL31388619DTXSID80936999CHEBI:181284Podophyllotoxin-.beta.-D-glucosidePodophyllotoxin, .beta.-D-glucoside
Show more names
Podophyllotoxin glucosidePodophyllotoxin 4-O-glucosidePodophyllotoxin 9-O-GlucosidePodophyllotoxin-7-O-glucosidePodophyllotoxin 7'-O-beta-D-glucopyranoside9-(β-D-Glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-oneFuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one,9-(b-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-,(5R,5aR,8aR,9R)-(5R,5aR,8aR,9R)-9-(beta-D-Glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-oneFuro[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(β-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR,9R)-Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(β-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR,9R)-
NSC163024ZINC05022629AKOS040739377NSC-163024NS00097009Podophyllotoxin, 3-.beta.-D-glucopyranosideG89060T130307
Database identifiers
- CAS
16481-54-2- PubChem CID
- 294472
- DTXSID
DTXSID80936999- ChEBI
CHEBI:181284
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 907
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 152 · 152-154℃
- Density
- 1.55 · 1.55
- solubility
- Methanol (Slightly)
- Boiling point
- 781.3 · 781.3±60.0 °C(Predicted)
- pka
- 12.84 · 12.84±0.70(Predicted)
- form
- Solid
- color
- White to Off-White
Chemistry & industry
Applications
UsesPodophyllotoxin 4-O-glucoside is the glucoside derivative of Podophyllotoxin (P681000), a skin treatment for genital warts caused by some types of HPVs.
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Compound notes
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