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Scutebarbatine Y

PubChem CID
46929395
Structure
Scutebarbatine Y_small.png
Scutebarbatine Y_3D_Structure.png
Molecular Formula
Synonyms
  • Scutebarbatine Y
  • 1312716-27-0
  • [(1R,2S,3R,4R,4aS,8aR)-1-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
  • ((1R,2S,3R,4R,4aS,8aR)-1-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-((E)-2-(5-oxo-2H-furan-3-yl)ethenyl)-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl) pyridine-3-carboxylate
  • CHEMBL3577078
Molecular Weight
557.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2010-11-01
  • Modify:
    2025-01-11
Description
Scutebarbatine Y has been reported in Scutellaria barbata with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Scutebarbatine Y.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2S,3R,4R,4aS,8aR)-1-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-30(37)24-13-9-17-34-19-24)27(32(21,25)3)40-29(36)23-11-6-5-7-12-23/h5-7,9-13,15-19,25,27-28,38H,8,14,20H2,1-4H3/b16-15+/t25-,27+,28+,31-,32+,33+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

PFWQIGHLLAXZMX-IWSWVWQKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C33H35NO7
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Metabolomics Workbench ID

2.3.5 Nikkaji Number

2.3.6 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
557.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
557.24135246 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
557.24135246 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
112 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1140
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
6
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Chemical Co-Occurrences in Literature

8 Biological Test Results

8.1 BioAssay Results

9 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

10 Classification

10.1 EPA DSSTox Classification

10.2 LOTUS Tree

10.3 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  2. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
  6. Natural Product Activity and Species Source (NPASS)
  7. Metabolomics Workbench
  8. SpectraBase
    SCUTEBARBATINE-Y;6-ALPHA-BENZOYLOXY-7-BETA-NICOTINOYLOXY-8-BETA-HYDROXY-3,11(E),13-NEO-CLERODADIEN-15,16-OLIDE
    https://spectrabase.com/spectrum/4rvh2fAkxWO
  9. Wikidata
  10. PubChem
  11. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS