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.[H][C@@]12C[C@@]3(O)[C@H](O)[C@]1([H])[C@@](O)([C@H]4[C@H](OC)[C@@]5([H])[C@]26C4N(CC)C[C@]5(COC)[C@H](O)C[C@@H]6OC)[C@@H](O)[C@@H]3OC.[H][C@@]78C[C@@]9(O)[C@H](O)[C@]7([H])[C@@](O)([C@H]%10[C@H](OC)[C@@]%11([H])[C@]8%12C%10N(CC)C[C@]%11(COC)[C@H](O)C[C@@H]%12OC)[C@@H](O)[C@@H]9OC

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	C25H41NO9
Molecular Weight	499.5943
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	13 / 15
E/Z Centers	0
Optical Activity	UNSPECIFIED

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	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 84 Target ID: map04064 Sources: https://www.ncbi.nlm.nih.gov/pubmed/26592521 \| https://www.ncbi.nlm.nih.gov/pubmed/27771457	Inhibitor 8297
NFATc1 activation 4 Target ID: NFATc1 activation Sources: https://www.ncbi.nlm.nih.gov/pubmed/26592521	Inhibitor 8297

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:46:35 GMT 2023` Edited by `admin` on `Fri Dec 15 15:46:35 GMT 2023`
Record UNII	4R83R8903H
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ACONINE HYDROBROMIDE SESQUIHYDRATE

Common Name

English

ACONINE HYDROBROMIDE SESQUIHYDRATE [MI]

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 Fri Dec 15 15:46:35 GMT 2023 , Edited by admin on Fri Dec 15 15:46:35 GMT 2023

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MERCK INDEX

m1377

Created by admin on Fri Dec 15 15:46:35 GMT 2023 , Edited by admin on Fri Dec 15 15:46:35 GMT 2023

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Merck Index

FDA UNII

4R83R8903H

Created by admin on Fri Dec 15 15:46:35 GMT 2023 , Edited by admin on Fri Dec 15 15:46:35 GMT 2023

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CAS

25378-38-5

Created by admin on Fri Dec 15 15:46:35 GMT 2023 , Edited by admin on Fri Dec 15 15:46:35 GMT 2023

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