NP-MRD: Showing NP-Card for Cylindroxanthone B (NP0083963)

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Record Information

Version

2.0

Created at

2022-04-29 04:50:28 UTC

Updated at

2022-04-29 04:50:28 UTC

NP-MRD ID

NP0083963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cylindroxanthone B

Description

CHEMBL4587875 belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Cylindroxanthone B is found in Garcinia cylindrocarpa. Based on a literature review very few articles have been published on CHEMBL4587875.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.2666    1.2879   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831    0.7404    0.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    0.1426    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291   -1.2188    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -2.0082    0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -1.7735   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -3.1196   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826   -4.1357    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.9785    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -1.4599   -0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -0.7122   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -1.2603   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4944   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    0.8602    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    1.4026    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    2.7453    0.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    0.6235    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    1.1708    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.3923    0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968    0.3809    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    0.9304    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    2.2663    0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    3.2994   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    1.6246    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932    1.0533   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836   -0.3732   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365   -1.0183    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941   -0.4982   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870   -1.0649   -0.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6279    2.3200   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1084    0.6138   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    1.3973   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122   -2.9812   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -4.2503    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -5.1047    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080   -4.0768    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -2.3087   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    3.3689    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    4.1882    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009    3.6385   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    3.0781   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    2.7037    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    1.6244   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700   -0.2620    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246   -1.9376    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369   -1.2772    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595   -0.3015   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322    0.2681   -2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550   -1.5058   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 17  2  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 14 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 13  1  0
 13 12  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21  3  1  0
 20  9  1  0
 12 11  1  0
 13 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 16 38  1  0
 24 42  1  0
 25 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
 12 37  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₈

Average Mass

400.3830 Da

Monoisotopic Mass

400.11582 Da

IUPAC Name

5,9-dihydroxy-7,8,10-trimethoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one

Traditional Name

5,9-dihydroxy-7,8,10-trimethoxy-2,2-dimethyl-1,11-dioxatetracen-6-one

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C21H20O8/c1-21(2)7-6-9-10(29-21)8-11-12(14(9)22)15(23)13-17(25-3)19(26-4)16(24)20(27-5)18(13)28-11/h6-8,22,24H,1-5H3

InChI Key

CVILJWHJNNIMDV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia cylindrocarpa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053036

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155567594

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cylindroxanthone B (NP0083963)

MOL for NP0083963 (Cylindroxanthone B)

3D MOL for NP0083963 (Cylindroxanthone B)

3D SDF for NP0083963 (Cylindroxanthone B)

3D-SDF for NP0083963 (Cylindroxanthone B)

PDB for NP0083963 (Cylindroxanthone B)

3D PDB for NP0083963 (Cylindroxanthone B)

SMILES for NP0083963 (Cylindroxanthone B)

INCHI for NP0083963 (Cylindroxanthone B)

Structure for NP0083963 (Cylindroxanthone B)

3D Structure for NP0083963 (Cylindroxanthone B)