Berberine Ursodeoxycholate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C24H39O4.C20H18NO4
Molecular Weight	727.9253
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

COC1=C(OC)C2=C[N+]3=C(C=C2C=C1)C4=C(CC3)C=C5OCOC5=C4.[H][C@@]67CC[C@H]([C@H](C)CCC([O-])=O)[C@@]6(C)CC[C@@]8([H])[C@@]7([H])[C@@H](O)C[C@]9([H])C[C@H](O)CC[C@]89C

InChI

InChIKey=FHZVFXJRSFLYDY-FUXQPCDDSA-M

InChI=1S/C24H40O4.C20H18NO4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);3-4,7-10H,5-6,11H2,1-2H3/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C20H18NO4
Molecular Weight	336.3612
Charge	1
Count

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

Molecular Formula	C24H39O4
Molecular Weight	391.5641
Charge	-1
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:46:14 GMT 2023` Edited by `admin` on `Sat Dec 16 14:46:14 GMT 2023`
Record UNII	VM8KQ3W8GM
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Berberine Ursodeoxycholate

Official Name

English

berberine ursodeoxycholate [INN]

Common Name

English

Cholan-24-oic acid, 3,7-dihydroxy-, ion(1-), (3α,5β,7β)-, 5,6-dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium (1:1)

Systematic Name

English

9,10-dimethoxy-5,6-dihydro-2H,8H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-8-ylium 3α,7β-dihydroxy-5β-cholan-24-oate

Systematic Name

English

Classification Tree Code System Code

FDA ORPHAN DRUG

509915