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Details

Stereochemistry ABSOLUTE
Molecular Formula C28H30O8
Molecular Weight 494.533
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HERKINORIN

SMILES

[H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(=O)C4=CC=CC=C4)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)C5=COC=C5)C(=O)OC

InChI

InChIKey=PYDQMXRFUVDCHC-XAGHGKQISA-N
InChI=1S/C28H30O8/c1-27-11-9-18-26(32)36-21(17-10-12-34-15-17)14-28(18,2)23(27)22(29)20(13-19(27)25(31)33-3)35-24(30)16-7-5-4-6-8-16/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1

HIDE SMILES / InChI

Molecular Formula C28H30O8
Molecular Weight 494.533
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:56:20 UTC 2023
Edited
by admin
on Thu Jul 06 20:56:20 UTC 2023
Record UNII
5XN29VGR24
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
HERKINORIN
Common Name English
2H-NAPHTHO(2,1-C)PYRAN-7-CARBOXYLIC ACID, 9-(BENZOYLOXY)-2-(3-FURANYL)DODECAHYDRO-6A,10B-DIMETHYL-4,10-DIOXO-, METHYL ESTER, (2S,4AR,6AR,7R,9S,10AS,10BR)-
Systematic Name English
METHYL (2R,4AR,6AR,7S,9R,10AS,10BR)-2-(FURAN-3-YL)-6A,10B-DIMETHYL-4,10-BIS(OXIDANYLIDENE)-9-(PHENYLCARBONYLOXY)-2,4A,5,6,7,8,9,10A-OCTAHYDRO-1H-BENZO(F)ISOCHROMENE-7-CARBOXYLATE
Systematic Name English
Code System Code Type Description
PUBCHEM
11431898
Created by admin on Thu Jul 06 20:56:20 UTC 2023 , Edited by admin on Thu Jul 06 20:56:20 UTC 2023
PRIMARY
WIKIPEDIA
Herkinorin
Created by admin on Thu Jul 06 20:56:20 UTC 2023 , Edited by admin on Thu Jul 06 20:56:20 UTC 2023
PRIMARY
FDA UNII
5XN29VGR24
Created by admin on Thu Jul 06 20:56:20 UTC 2023 , Edited by admin on Thu Jul 06 20:56:20 UTC 2023
PRIMARY
CAS
862073-77-6
Created by admin on Thu Jul 06 20:56:20 UTC 2023 , Edited by admin on Thu Jul 06 20:56:20 UTC 2023
PRIMARY
EPA CompTox
DTXSID30235444
Created by admin on Thu Jul 06 20:56:20 UTC 2023 , Edited by admin on Thu Jul 06 20:56:20 UTC 2023
PRIMARY
Related Record Type Details
TARGET -> AGONIST
Herkinorin is a μ-opioid agonist with more than 100x higher μ-opioid affinity and 50x lower κ-opioid affinity compared to Salvinorin A.
Related Record Type Details
ACTIVE MOIETY