BUDDLEJASAPONIN IV

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C48H78O18
Molecular Weight	943.1221
Optical Activity	UNSPECIFIED
Defined Stereocenters	26 / 26
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12CC(C)(C)CC[C@@]13CO[C@@]24C=C[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@H](C)[C@H](O)[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@]9([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)[C@]6([H])CC[C@@]5(C)[C@]4(C)C[C@@H]3O

InChI

InChIKey=IRJDRINEGANBIK-ARKKLDSOSA-N

InChI=1S/C48H78O18/c1-22-30(53)37(65-39-35(58)33(56)31(54)23(18-49)62-39)38(66-40-36(59)34(57)32(55)24(19-50)63-40)41(61-22)64-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-60-48)28(52)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41+,43+,44+,45-,46+,47-,48+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C48H78O18
Molecular Weight	943.1221
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	26 / 26
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:06:25 GMT 2023` Edited by `admin` on `Sat Dec 16 08:06:25 GMT 2023`
Record UNII	HZ7J643R5F
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BUDDLEJASAPONIN IV

Common Name

English

(3.BETA.,4.ALPHA.,16.BETA.)-13,28-EPOXY-16,23-DIHYDROXYOLEAN-11-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-6-DEOXY-.BETA.-D-GALACTOPYRANOSIDE

Systematic Name

English

.BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,4.ALPHA.,16.BETA.)-13,28-EPOXY-16,23-DIHYDROXYOLEAN-11-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-6-DEOXY-

Systematic Name

English

SAIKOSAPONIN 1

Common Name

English

BUDDLEOGLUCOSIDE IV

Common Name

English

Code System Code Type Description

FDA UNII

HZ7J643R5F

Created by admin on Sat Dec 16 08:06:25 GMT 2023 , Edited by admin on Sat Dec 16 08:06:25 GMT 2023

PRIMARY

EPA CompTox

DTXSID901315819

Created by admin on Sat Dec 16 08:06:25 GMT 2023 , Edited by admin on Sat Dec 16 08:06:25 GMT 2023

PRIMARY

PUBCHEM

153940

Created by admin on Sat Dec 16 08:06:25 GMT 2023 , Edited by admin on Sat Dec 16 08:06:25 GMT 2023

PRIMARY

CAS

139523-30-1

Created by admin on Sat Dec 16 08:06:25 GMT 2023 , Edited by admin on Sat Dec 16 08:06:25 GMT 2023

PRIMARY

Related Record Type Details


					HZ7J643R5F

BUDDLEJASAPONIN IV

ACTIVE MOIETY