CAS 131-01-1|Raunormine|Canescine|Raunorine|Deresperine|Deserpidine|beta-Escin|Desmethoxyreserpine|Enduronyl|methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapent...

基本信息

化学结构

分子式

C₃₂H₃₈N₂O₈

分子量

578.65272

精确质量

578.26281619

电荷

InChI

InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1

InChIKey

CVBMAZKKCSYWQR-WCGOZPBSSA-N

Canonic Smiles

COC(=O)[C@@H]1[C@@H](OC)[C@@H](C[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC

Isomeric Smiles

O([C@@H]1[C@H]([C@@H]2[C@@H](CN3[C@H](C2)c2[nH]c4c(c2CC3)cccc4)C[C@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC)C

计算属性

JChem

Acid pKa

16.37495

质子受体

质子供体

LogD (pH = 5.5)

1.771058

LogD (pH = 7.4)

3.3759513

Log P

3.6891673

摩尔折射率

154.9553

极化性

61.769245

极化表面积

108.55

可自由旋转的化学键

里宾斯基五规则

false

ALOGPS 2.1

Log P

4.25

LOG S

-4.72

溶解度

1.11e-02 g/l

数据来源

学术数据

数据来源

名称和标识

商标名

RaunormineCanescineRaunorineReserpidineEnduronylbeta-EscinRecanescineTranquinilRecanescinCanescinHarmonylRaunorminAescin

别名

DeresperineDeserpineDeserpidineDeserpidinDesmethoxyreserpineDeserpidinum [INN-Latin]DesepridineDeserpidina [INN-Spanish]

IUPAC传统名

methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate desmethoxyreserpine

IUPAC标准名

methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate

名称和标识

数据登录号

PubChem SID

PubChem CID

CAS号

维基百科标题

ATC码

DrugBank ID

CHEMBL

Chemspider ID

KEGG ID

美国药典/FDA物质标识码

CHEBI ID

数据登录号

化合物性质

理化性质

疏水性(logP)

3.3

化合物性质

分子相关蛋白质

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分子图谱

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描述信息

DrugBank

DB01089

Drug Groups

approved

Description

Deserpidine is an ester alkaloid drug isolated from Rauwolfia canescens (family Apocynaceae) with antipsychotic and antihypertensive properties that has been used for the control of high blood pressure and for the relief of psychotic behavior.

Indication

For the treatment of hypertension.

Pharmacology

Deserpidine, an alkaloid of Rauwolfia canescens, is used as an antihypertensive. Rauwolfia alkaloids work by controlling nerve impulses along certain nerve pathways. As a result, they act on the heart and blood vessels to lower blood pressure.

Toxicity

Symptoms of overdose include dizziness or drowsiness (severe), flushing of skin, pinpoint pupils of eyes and slowed pulse.

Affected Organisms

Humans and other mammals

Wikipedia

Deserpidine

描述信息

参考文献

PubChem文献

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