Basic information
- CAS
568-53-6- Standard SMILES
COc1cc([C@@H]2c3cc4c(c(O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O- InChIKey
JGGWNGRBXJWAOC-HKJPBSJPSA-N- Molecular formula
- C21H20O8
- Average molar mass
- 400.4 g/mol
- Monoisotopic mass
- 400.11581759
Overview
Alpha-peltatin is an organic heterotetracyclic compound that is 4'-demethylpodophyllotoxin which is substituted by a hydroxy group at position 10 but which is lacking the hydroxy group at position 9. It is found as a glucoside in the rhizomes of Podophyllum peltatum. It has a role as a metabolite and an antineoplastic agent. It is a lignan, a member of phenols, a gamma-lactone, an organic heterotetracyclic compound and a furonaphthodioxole.
Names & identifiers
- Preferred name
- alpha-Peltatin
- IUPAC
- (5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
- English name
- alpha-peltatin
- Molecular formula
- C21H20O8
- Molecular weight
- 400.381
Names & synonyms
alpha-Peltatin568-53-6alpha-Peltatin ANCI 1074NSC 24817EHO76Y1JAONCI-1074NSC-24817NSC-35463CHEBI:10324DTXSID30205349RefChem:555904
Show more names
α-Peltatina-Peltatinalpha-Peltatin (Standard)(5R)-5,8,8aβ,9-Tetrahydro-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aαH)-one(5R,5aα)-5,8,8aβ,9-Tetrahydro-10-hydroxy-5β-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one(5R,5aR,8aR)-10-Hydroxy-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-oneFuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR,8aR)-
DTXCID80127840(5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro(5,6-f)(1,3)benzodioxol-8-onePELTATIN, ALPHA.alpha.-PeltatinNSC24817PELTATIN AUNII-EHO76Y1JAOPeltatin-A
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 614
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- alpha
- 20 · D20 -124.8° (c = 0.5 in chloroform)
- FDA UNII
- 76 Y1JAO · EHO76Y1JAO
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-,[5R-(5.alpha.,5a.beta.,8a.alpha.)]-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Chemistry & industry
Applications
Usesα-Peltatin is one of the major lignans in Podophyllum peltatum, and is one of the components of Podophyllin, a complex mixture of oils and pigments that was used as a purgative. α-Peltatin also has biological activity against tumours.
Suppliers9 total
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Additional notes
DefinitionChEBI: Alpha-peltatin is an organic heterotetracyclic compound that is 4'-demethylpodophyllotoxin which is substituted by a hydroxy group at position 10 but which is lacking the hydroxy group at position 9. It is found as a glucoside in the rhizomes of Podophyllum peltatum. It has a role as a metabolite and an antineoplastic agent. It is a furonaphthodioxole, a gamma-lactone, an organic heterotetracyclic compound, a lignan and a member of phenols.
Related reactions
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Compound notes
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