Aconine hydrochloride

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H41NO9.ClH
Molecular Weight	536.055
Optical Activity	UNSPECIFIED
Defined Stereocenters	15 / 15
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

Cl.[H][C@]12[C@@H](O)[C@]3(O)C[C@H]1[C@@]45C6[C@H]([C@H](OC)[C@]4([H])[C@](COC)(CN6CC)[C@H](O)C[C@@H]5OC)[C@@]2(O)[C@@H](O)[C@@H]3OC

InChI

InChIKey=VYCYKIMOQJFYBT-QLAPATKWSA-N

InChI=1S/C25H41NO9.ClH/c1-6-26-9-22(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;/h11-21,27-31H,6-10H2,1-5H3;1H/t11-,12-,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+,25-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	ClH
Molecular Weight	36.461
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

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 `Sat Dec 16 18:29:18 GMT 2023` Edited by `admin` on `Sat Dec 16 18:29:18 GMT 2023`
Record UNII	R6WPG9KYE3
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Aconine hydrochloride

Common Name

English

Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, hydrochloride, (1α,3α,6α,14α,15α,16β)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

164512915

Created by admin on Sat Dec 16 18:29:18 GMT 2023 , Edited by admin on Sat Dec 16 18:29:18 GMT 2023

PRIMARY

FDA UNII

R6WPG9KYE3

Created by admin on Sat Dec 16 18:29:18 GMT 2023 , Edited by admin on Sat Dec 16 18:29:18 GMT 2023

PRIMARY

CAS

107801-58-1

Created by admin on Sat Dec 16 18:29:18 GMT 2023 , Edited by admin on Sat Dec 16 18:29:18 GMT 2023

PRIMARY

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