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Details

Stereochemistry ABSOLUTE
Molecular Formula C39H36O14
Molecular Weight 728.6947
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of A-132

SMILES

[H][C@@]12O[C@H](O[C@]1([H])[C@@H](O[C@@]3([H])O[C@H](C)[C@H](O)[C@H](OC)[C@H]3O)[C@H](OC4=CC=CC5=C4C6=C7C(C(=O)OC8=CC=C(C)C(C(=O)O6)=C78)=C5O)O[C@@H]2C)C9=CC=CC=C9

InChI

InChIKey=XVSHGAAPBNVZEJ-ZKYOYAGGSA-N
InChI=1S/C39H36O14/c1-15-13-14-21-24-22(15)35(43)50-31-23-19(28(41)26(25(24)31)36(44)48-21)11-8-12-20(23)49-39-34(53-38-29(42)32(45-4)27(40)16(2)46-38)33-30(17(3)47-39)51-37(52-33)18-9-6-5-7-10-18/h5-14,16-17,27,29-30,32-34,37-42H,1-4H3/t16-,17-,27+,29-,30+,32+,33+,34-,37-,38-,39+/m1/s1

HIDE SMILES / InChI

Molecular Formula C39H36O14
Molecular Weight 728.6947
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jul 07 00:37:42 UTC 2023
Edited
by admin
on Fri Jul 07 00:37:42 UTC 2023
Record UNII
V6PXE6SA7G
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
A-132
Code English
Benzo[h][1]benzopyrano[5,4,3-cde][1]benzopyran-5,12-dione, 10-[[6-deoxy-2-O-(6-deoxy-3-O-methyl-α-D-galactopyranosyl)-3,4-O-[(R)-phenylmethylene]-β-D-galactopyranosyl]oxy]-6-hydroxy-1-methyl-
Systematic Name English
NSC-639831
Code English
10-[[6-Deoxy-2-O-(6-deoxy-3-O-methyl-α-D-galactopyranosyl)-3,4-O-[(R)-phenylmethylene]-β-D-galactopyranosyl]oxy]-6-hydroxy-1-methylbenzo[h][1]benzopyrano[5,4,3-cde][1]benzopyran-5,12-dione
Common Name English
Code System Code Type Description
NSC
639831
Created by admin on Fri Jul 07 00:37:43 UTC 2023 , Edited by admin on Fri Jul 07 00:37:43 UTC 2023
PRIMARY
EPA CompTox
DTXSID20906499
Created by admin on Fri Jul 07 00:37:43 UTC 2023 , Edited by admin on Fri Jul 07 00:37:43 UTC 2023
PRIMARY
CAS
101694-19-3
Created by admin on Fri Jul 07 00:37:43 UTC 2023 , Edited by admin on Fri Jul 07 00:37:43 UTC 2023
PRIMARY
FDA UNII
V6PXE6SA7G
Created by admin on Fri Jul 07 00:37:43 UTC 2023 , Edited by admin on Fri Jul 07 00:37:43 UTC 2023
PRIMARY
PUBCHEM
9831782
Created by admin on Fri Jul 07 00:37:43 UTC 2023 , Edited by admin on Fri Jul 07 00:37:43 UTC 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
Related Record Type Details
PARENT -> METABOLITE ACTIVE
Metabolite rapidly formed, IST-622 not seen in plasma.