ACONINE HYDROBROMIDE SESQUIHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C25H41NO9.2BrH.3H2O
Molecular Weight	1215.058
Optical Activity	UNSPECIFIED
Defined Stereocenters	30 / 30
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ACONINE HYDROBROMIDE SESQUIHYDRATE

Structure Search

SMILES

O.O.O.Br.Br.CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]5C[C@@]6(O)[C@H](O)[C@@H]5[C@]4(O)[C@@H](O)[C@@H]6OC)[C@H](C[C@H]2O)OC.CCN7C[C@@]8(COC)[C@H]9[C@@H](OC)[C@H]%10[C@@H]7[C@@]9([C@@H]%11C[C@@]%12(O)[C@H](O)[C@@H]%11[C@]%10(O)[C@@H](O)[C@@H]%12OC)[C@H](C[C@H]8O)OC

InChI

InChIKey=VEGQBBZZXIDUOZ-JKOLYEEPSA-N

InChI=1S/2C25H41NO9.2BrH.3H2O/c2*1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24;;;;;/h2*11-21,27-31H,6-10H2,1-5H3;2*1H;3*1H2/t2*11-,12-,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+,25-;;;;;/m11...../s1

HIDE SMILES / InChI

Molecular Formula	BrH
Molecular Weight	80.912
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C25H41NO9
Molecular Weight	499.5943
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	15 / 15
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
NF-kappa B signaling pathway 87 Target ID: map04064 Sources: https://www.ncbi.nlm.nih.gov/pubmed/26592521 \| https://www.ncbi.nlm.nih.gov/pubmed/27771457	Inhibitor 8504
NFATc1 activation 4 Target ID: NFATc1 activation Sources: https://www.ncbi.nlm.nih.gov/pubmed/26592521	Inhibitor 8504

Substance Class	Chemical Created by `admin` on `Mon Mar 31 18:08:13 GMT 2025` Edited by `admin` on `Mon Mar 31 18:08:13 GMT 2025`
Record UNII	4R83R8903H
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ACONINE HYDROBROMIDE SESQUIHYDRATE [MI]

Preferred Name

English

ACONINE HYDROBROMIDE SESQUIHYDRATE

Common Name

English

ACONINE, HYDROBROMIDE, SESQUIHYDRATE

Common Name

English

ACONITANE-3,8,13,14,15-PENTOL, 20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-, HYDROBROMIDE, HYDRATE (2:3), (1.ALPHA.,3.ALPHA.,6.ALPHA.,14.ALPHA.,15.ALPHA.,16.BETA.)-

Common Name

English

Code System Code Type Description

PUBCHEM

90479324

Created by admin on Mon Mar 31 18:08:13 GMT 2025 , Edited by admin on Mon Mar 31 18:08:13 GMT 2025

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MERCK INDEX

m1377

Created by admin on Mon Mar 31 18:08:13 GMT 2025 , Edited by admin on Mon Mar 31 18:08:13 GMT 2025

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Merck Index

FDA UNII

4R83R8903H

Created by admin on Mon Mar 31 18:08:13 GMT 2025 , Edited by admin on Mon Mar 31 18:08:13 GMT 2025

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CAS

25378-38-5

Created by admin on Mon Mar 31 18:08:13 GMT 2025 , Edited by admin on Mon Mar 31 18:08:13 GMT 2025

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