基本情報
- CAS
19186-35-7- 標準SMILES
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC- InChIKey
ZGLXUQQMLLIKAN-SVIJTADQSA-N- 分子式
- C22H22O7
- 平均分子量
- 398.4 g/mol
- 単同位体質量
- 398.13655304
概要
Deoxypodophyllotoxin is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 3,4,5-trimethoxyphenyl group. It has a role as an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a lignan, a gamma-lactone, a furonaphthodioxole and a member of methoxybenzenes.
名称と識別子
- 優先名称
- Deoxypodophyllotoxin
- IUPAC
- (5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
- 現地名
- 4-デオキシポドフィロトキシン
- 英語名
- Desoxypodophyllotoxin
- 分子式
- C22H22O7
- 分子量
- 398.41
名称と別名
Deoxypodophyllotoxin4-DeoxypodophyllotoxinDesoxypodophyllotoxinCHEBI:4429DTXSID701019944(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-(2)benzofuro(5,6-f)(1,3)benzodioxol-6-one5,8,8a,9-Tetrahydro-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-oneRefChem:919890DTXCID901477803(5R,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-(2)benzofuro(5,6-f)(1,3)benzodioxol-6-one19186-35-7
名称をさらに表示
4-デオキシポドフィロトキシンデオキシポドフィロトキシン5,5aβ,8aα,9-テトラヒドロ-5β-(3,4,5-トリメトキシフェニル)フロ[3′,4′:6,7]ナフト[2,3-d]-1,3-ジオキソール-6(8H)-オン(10R,11S,15S)-10-(3,4,5-トリメトキシフェニル)-4,6,13-トリオキサテトラシクロ[7.7.0.03,7.011,15]ヘキサデカ-1,3(7),8-トリエン-12-オン(5R)-5,8,8aβ,9-テトラヒドロ-5β-(3,4,5-トリメトキシフェニル)フロ[3′,4′:6,7]ナフト[2,3-d]-1,3-ジオキソール-6(5aαH)-オン(10R,11R,15R)-10-(3,4,5-トリメトキシフェニル)-4,6,13-トリオキサテトラシクロ[7.7.0.03,7.011,15]ヘキサデカ-1,3(7),8-トリエン-12-オン
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 72.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 7
- 回転可能結合数
- 4
- 重原子数
- 29
- 形式電荷
- 0
- 複雑度
- 598
実験および物理化学的性質
LogP3.16
Endocrine DisruptorsPotential endocrine disrupting compound
物理化学的性質
- 貯蔵温度
- 2 · Store at 2-8°C
- 溶解性
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 外見
- Powder
- 沸点
- 564.5 · 564.5±50.0 °C(Predicted)
- 比重(密度)
- 1.304 · 1.304±0.06 g/cm3(Predicted)
- 融点
- 168 °C · 168 °C
- 色
- White to off-white
- 安定性
- Hygroscopic
- InChI
- InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1
- InChIKey
- ZGLXUQQMLLIKAN-SVIJTADQSA-N
- SMILES
- O1C2=CC3=C(C=C2OC1)[C@@H](C1=CC(OC)=C(OC)C(OC)=C1)[C@@]1([H])C(=O)OC[C@]1([H])C3
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
安全データ
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H310
化学と産業
薬理情報
Metabolism/Metabolites
Deoxypodophyllotoxin has known human metabolites that include 5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one, 5-(4-Hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one, and 6,7-Dihydroxy-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one.
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.
応用分野
使用4-Deoxypodophyllotoxin is a medicinal herb product isolated from Anthriscus sylvestris Hoffm. It is well known for its antitumor, antiviral, and anti-inflammatory activities. 4-Deoxypodophyllotoxin wa s also shown to inhibit the passive cutaneous anaphylaxis reaction.
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