BUDDLEJASAPONIN I

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C54H88O22
Molecular Weight	1089.2633
Optical Activity	UNSPECIFIED
Defined Stereocenters	31 / 31
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5C=C[C@]78OC[C@@]9(CCC(C)(C)C[C@@H]79)[C@@H](O)C[C@@]68C)[C@]4(C)CO)[C@@H]3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI

InChIKey=BIGBIRHBEOQTAL-YHUBRDCXSA-N

InChI=1S/C54H88O22/c1-23-32(59)35(62)38(65)44(69-23)74-41-26(20-56)72-46(40(67)37(41)64)75-42-33(60)24(2)70-47(43(42)76-45-39(66)36(63)34(61)25(19-55)71-45)73-31-11-12-49(5)27(50(31,6)21-57)9-13-51(7)28(49)10-14-54-29-17-48(3,4)15-16-53(29,22-68-54)30(58)18-52(51,54)8/h10,14,23-47,55-67H,9,11-13,15-22H2,1-8H3/t23-,24+,25+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,49-,50-,51+,52-,53+,54-/m0/s1

HIDE SMILES / InChI

Approval Year

Name

Type

Language

VERBASCOSAPONIN B

Preferred Name

English

BUDDLEJASAPONIN I

Common Name

English

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

Systematic Name

English

Code System Code Type Description

CAS

139501-36-3

Created by admin on Mon Mar 31 22:08:14 GMT 2025 , Edited by admin on Mon Mar 31 22:08:14 GMT 2025

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PUBCHEM

54582846

Created by admin on Mon Mar 31 22:08:14 GMT 2025 , Edited by admin on Mon Mar 31 22:08:14 GMT 2025

PRIMARY

FDA UNII

D85WF6QG9M

Created by admin on Mon Mar 31 22:08:14 GMT 2025 , Edited by admin on Mon Mar 31 22:08:14 GMT 2025

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ACTIVE MOIETY


					D85WF6QG9M

BUDDLEJASAPONIN I