基本情報
- CAS
18642-23-4- 標準SMILES
CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21- InChIKey
YABIJLLNNFURIJ-UHFFFAOYSA-N- 分子式
- C20H16O5
- 平均分子量
- 336.3 g/mol
- 単同位体質量
- 336.09977361
概要
Psoralidin is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 2 respectively. It has a role as an estrogen receptor agonist and a plant metabolite. It is a delta-lactone, a polyphenol and a member of coumestans. It is functionally related to a coumestan.
名称と識別子
- 優先名称
- Psoralidin
- IUPAC
- 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
- 現地名
- 3,9-ジヒドロキシ-2-(3-メチル-2-ブテニル)-6H-ベンゾフロ[3,2-c][1]ベンゾピラン-6-オン
- 英語名
- psoralidin
- 分子式
- C20H16O5
- 分子量
- 336.34
名称と別名
Psoralidin18642-23-43,9-Dihydroxy-2-prenylcoumestan3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-oneG16ZUQ069LCHEBI:8616DTXSID201719036H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-2-(3-methyl-2-butenyl)-3,9-dihydroxy-2-(3-methylbut-2-enyl)-(1)benzofuro(3,2-c)chromen-6-oneRefChem:46517DTXCID20943946H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-2-(3-methyl-2-buten-1-yl)-
名称をさらに表示
3,9-ジヒドロキシ-2-(3-メチル-2-ブテニル)-6H-ベンゾフロ[3,2-c][1]ベンゾピラン-6-オンプソラリジン5,14-ジヒドロキシ-4-(3-メチルブタ-2-エン-1-イル)-8,17-ジオキサテトラシクロ[8.7.0.02,7.011,16]ヘプタデカ-1(10),2,4,6,11(16),12,14-ヘプタエン-9-オンPsorslidinPsoralidin-RMPsoralidin, BRPsoralidin (6CI)Psoralidin, >=99%Psoralidin (Standard)Psoralidin, 10 mM in DMSO
3-benzofurancarboxylic acid, 2-(2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-6-hydroxy-, delta-lactone683-176-73,9-Dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-benzofuro[3,2-c]chromen-6-oneUNII-G16ZUQ069LMFCD10566617BDBM246524HY-N0232NCGC00388431-05
物性
構造計算による物性
- XLogP
- 4.7
- 極性表面積
- 79.9 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 2
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 554
実験および物理化学的性質
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Coumestan flavonoids [PK1209]
Melting Point290 - 292 °C
Physical DescriptionSolid
物理化学的性質
- 融点
- 290 · 290-292°
- 沸点
- 458.8 · 458.8±34.0 °C(Predicted)
- 比重(密度)
- 1.383 · 1.383±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- 溶解性
- 5 mg/mL、透明 · DMSO：可溶5mg/mL、透明（加温）
- 外見
- 粉
- 酸解離定数(Pka)
- 8.7 · 8.70±0.20(Predicted)
- 色
- 白からベージュ
- InChI
- 1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
- InChIKey
- YABIJLLNNFURIJ-UHFFFAOYSA-N
- SMILES
- CC(C)=CCC1=C(C=C(OC2=O)C(C(OC3=C4)=C2C3=CC=C4O)=C1)O
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
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (50%)
安全データ
- wgk
- 3
- hs_code
- 2932.20.4500
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological ClassificationSubstances that possess antiestrogenic actions but can also produce estrogenic effects as well. They act as complete or partial agonist or as antagonist. They can be either steroidal or nonsteroidal in structure.
Cellular LocationsMembrane
応用分野
説明Psoralidin is a furanocoumarin isolated from the seeds of P. corylifolia, a medicinal plant found in southeastern Asia, that has been shown to induce cytotoxicity against various cancer cells. Through TNF-related apoptosis-inducing ligand-mediated events, psoralidin at 50 μM can induce the death of HeLa cancer cells. It also can induce apoptosis of androgen-dependent (LNCaP, C4-2B) and androgen-independent (DU-145, PC-3) prostate cancer cells and inhibit the growth of PC-3 xenograft tumors in nude mice.
使用Psoralidin is an antibacterial and antioxidant reagent.
サプライヤー100 社
北京华美互利生物化工010-56205725 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
成都曼思特生物科技有限公司18010516991 · [email protected]
南京普怡生物科技有限公司13814510036 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…