基本情報
- CAS
4354-76-1- 標準SMILES
COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC- InChIKey
YJGVMLPVUAXIQN-UHFFFAOYSA-N- 分子式
- C22H22O8
- 平均分子量
- 414.4 g/mol
- 単同位体質量
- 414.13146766
名称と識別子
- 優先名称
- (5R,5aS,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one
- IUPAC
- 5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
- 現地名
- 5,8,8a,9-テトラヒドロ-9-ヒドロキシ-5-(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(5aH)-オン
- 英語名
- PODOPHYLLOTOXIN
- 分子式
- C22H22O8
- 分子量
- 414.41
名称と別名
(5R,5aS,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-oneRefChem:404425(5R,5aS,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one637-166-44354-76-15-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one9-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-oneCID 486516-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-oneFuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-MLS002702981AXL1717;Picropodophyllin;PPP
名称をさらに表示
5,8,8a,9-テトラヒドロ-9-ヒドロキシ-5-(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(5aH)-オン1-ヒドロキシ-4-(3,4,5-トリメトキシフェニル)-2,3-(メタノキシメタノ)-6,7-(エポキシメタノキシ)-1,2,3,4-テトラヒドロナフタレン-12-オン
物性
構造計算による物性
- XLogP
- 2
- 極性表面積
- 92.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 8
- 回転可能結合数
- 4
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 629
物理化学的性質
- 融点
- 183 · 183-184 °C(lit.)
- 沸点
- 597.9 · 597.9±50.0 °C(Predicted)
- 比重(密度)
- 1.37 · 1.370
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 13.26 · 13.26±0.40(Predicted)
- CAS データベース
- 4354 · 4354-76-1(CAS DataBase Reference)
化学的性質
化学的特性White Crystalline Powder
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。
GHS分類
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 3 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
安全データ
- F
- 1-8-10
- wgk
- 3
- rtecs
- LV2500000
- ridadr
- UN 3462 6.1/PG 2
- risk_code
- 21-25-36/37/38
- hazard_code
- T
- safety_code
- 36/37/39-45
化学と産業
薬理情報
Metabolism/Metabolites5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is a known human metabolite of deoxypodophyllotoxin.
応用分野
使用A potent inhibitor of microtubule assembly
サプライヤー30 社
北京华美互利生物化工010-56205725 · [email protected]
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孝感深远化工有限公司15527621225; 15527621225 · [email protected]
西安康培基生物科技有限公司
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