NP-MRD: Showing NP-Card for 5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione (NP0236470)

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Record Information

Version

2.0

Created at

2022-09-06 19:22:41 UTC

Updated at

2022-09-06 19:22:41 UTC

NP-MRD ID

NP0236470

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione

Description

5,9,22,24,29-Pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]Nonacosa-3,5,8(13),9,11,15,18,21,23(28),24,26-undecaene-7,14,20-trione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on 5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]Nonacosa-3,5,8(13),9,11,15,18,21,23(28),24,26-undecaene-7,14,20-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221222D          

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M  END

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M  END


  Mrv1652309062221222D          

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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0236470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C2C(O)=C3C(=O)C=CC4C5=C6C(=O)C7=CC=CC(O)=C7C(=O)C6=C(O)C=C5CC34C(O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H20O8/c1-11-7-14-22(18(33)8-11)28(37)25-17(32)6-5-15-20-12(10-30(15,25)29(14)38)9-19(34)23-24(20)26(35)13-3-2-4-16(31)21(13)27(23)36/h2-9,15,29,31,33-34,37-38H,10H2,1H3

> <INCHI_KEY>
PJYUJLPOYGUINZ-UHFFFAOYSA-N

> <FORMULA>
C30H20O8

> <MOLECULAR_WEIGHT>
508.482

> <EXACT_MASS>
508.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
51.99001871366286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0^{1,21}.0^{3,16}.0^{6,15}.0^{8,13}.0^{23,28}]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione

> <JCHEM_LOGP>
4.778342476666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.898766264025011

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.369498154191081

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3493553498761983

> <JCHEM_POLAR_SURFACE_AREA>
152.35999999999999

> <JCHEM_REFRACTIVITY>
139.76109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0^{1,21}.0^{3,16}.0^{6,15}.0^{8,13}.0^{23,28}]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.727  -1.046   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.364  -2.448   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.468  -3.701   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.105  -5.103   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.209  -6.355   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.638  -5.252   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.534  -3.999   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.897  -2.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.659  -3.996   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.962  -2.896   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.703  -5.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.372  -4.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.700  -3.267   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.009  -1.758   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.470  -1.271   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.778   0.237   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.622  -2.293   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.313  -3.802   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.852  -4.289   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.236  -5.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.873  -7.103   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.977  -8.355   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.445  -8.206   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.549  -9.458   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.808  -6.804   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.275  -6.654   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.379  -7.907   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.465  -4.824   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.156  -6.333   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.926  -4.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.078  -5.359   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.539  -4.872   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.848  -3.363   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.696  -2.341   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.005  -0.833   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.235  -2.828   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.083  -1.806   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.392  -0.298   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   26                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20   25                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   37                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19   11   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   11   26                                                  
CONECT   26   25    6   27                                                  
CONECT   27   26                                                            
CONECT   28   18   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   30   37                                                  
CONECT   37   36   17   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₀O₈

Average Mass

508.4820 Da

Monoisotopic Mass

508.11582 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(O)=C3C(=O)C=CC4C5=C6C(=O)C7=CC=CC(O)=C7C(=O)C6=C(O)C=C5CC34C(O)C2=C1

InChI Identifier

InChI=1S/C30H20O8/c1-11-7-14-22(18(33)8-11)28(37)25-17(32)6-5-15-20-12(10-30(15,25)29(14)38)9-19(34)23-24(20)26(35)13-3-2-4-16(31)21(13)27(23)36/h2-9,15,29,31,33-34,37-38H,10H2,1H3

InChI Key

PJYUJLPOYGUINZ-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Fluorene
1-naphthol
Indane
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Vinylogous acid
Secondary alcohol
Ketone
Enol
Polyol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

78093702

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione (NP0236470)

MOL for NP0236470 (5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione)

3D MOL for NP0236470 (5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione)

3D SDF for NP0236470 (5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione)

3D-SDF for NP0236470 (5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione)

PDB for NP0236470 (5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione)

3D PDB for NP0236470 (5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione)

SMILES for NP0236470 (5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione)

INCHI for NP0236470 (5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione)

Structure for NP0236470 (5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione)

3D Structure for NP0236470 (5,9,22,24,29-pentahydroxy-26-methylheptacyclo[15.12.0.0¹,²¹.0³,¹⁶.0⁶,¹⁵.0⁸,¹³.0²³,²⁸]nonacosa-3,5,8,10,12,15,18,21,23,25,27-undecaene-7,14,20-trione)