NP-MRD: Showing NP-Card for 4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione (NP0224790)

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Record Information

Version

2.0

Created at

2022-09-06 03:18:48 UTC

Updated at

2022-09-06 03:18:49 UTC

NP-MRD ID

NP0224790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione

Description

4,11,24,25-Tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]Pentacosa-2,4,7(12),8,10,14,18,20,22-nonaene-6,13-dione belongs to the class of organic compounds known as 6-hydroxysteroids. These are steroids carrying a hydroxyl group at the 6-position of the steroid backbone. 4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione is found in Micromonospora yangpuensis. Based on a literature review very few articles have been published on 4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]Pentacosa-2,4,7(12),8,10,14,18,20,22-nonaene-6,13-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062205182D          

 34 39  0  0  0  0            999 V2000
    1.8165    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    3.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    1.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    3.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    4.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    0.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823    0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546    0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062    0.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550    1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800    2.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    3.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    3.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6624    0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615    0.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 29 34  1  0  0  0  0
  6 34  1  0  0  0  0
M  END

     RDKit          3D

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   -3.2370    2.6126    0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5941    0.7524   -2.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    1.0866   -3.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    0.5919   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    0.2464   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    0.0752   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -0.3299    0.7573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    0.0633    0.9312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7487   -1.2264    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -1.6915    2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946   -2.8963    2.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962   -3.5983    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -3.0946   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -1.9001   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218   -1.4174   -1.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0565   -2.1784   -1.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.0886    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -0.2097    2.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    0.2792    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    0.1281    2.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -0.2023    3.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7062    0.3273    2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5955    2.7045    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111    0.2737   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    0.4909   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    0.7046   -3.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    1.2674   -4.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -0.9472    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    0.7090    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -1.1735    3.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647   -3.3158    2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309   -4.5543    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -3.6503   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3233   -3.1280   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -0.3747    3.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062205182D          

 34 39  0  0  0  0            999 V2000
    1.8165    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    3.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    1.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    3.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    4.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5833    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5885    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0224790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C1(O)C2NC3=C(C=C(O)C4=C3C(=O)C3=C(O)C=CC=C3C4=O)C1C(O)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C26H21NO7/c1-10(28)26(34)20-14-9-16(30)18-19(24(33)17-13(22(18)31)7-4-8-15(17)29)21(14)27-25(26)12-6-3-2-5-11(12)23(20)32/h2-10,20,23,25,27-30,32,34H,1H3

> <INCHI_KEY>
QTJYDVFXMUZUHY-UHFFFAOYSA-N

> <FORMULA>
C26H21NO7

> <MOLECULAR_WEIGHT>
459.454

> <EXACT_MASS>
459.13180202

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.46691587441198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{18,23}]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione

> <JCHEM_LOGP>
3.3592343446666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.085979866630387

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.136168310810369

> <JCHEM_PKA_STRONGEST_BASIC>
1.2107236501400924

> <JCHEM_POLAR_SURFACE_AREA>
147.32

> <JCHEM_REFRACTIVITY>
123.9885

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{18,23}]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione

> <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       3.391   7.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.379   5.683   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.867   5.761   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.947   4.519   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.620   3.781   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.604   2.473   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.976   3.173   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.451   4.638   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.751   6.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.589   7.302   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.127   7.222   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.976   8.616   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.827   5.851   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.989   4.558   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.689   3.187   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.460   1.510   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.227   3.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.927   1.735   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.315   0.241   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.465   1.656   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.303   2.948   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.603   4.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.065   4.399   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.365   5.771   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.307   7.090   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.286   6.485   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.914   5.785   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.164   6.993   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.439   4.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.099   4.399   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.937   3.107   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.236   1.735   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.301   1.656   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.139   2.948   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   26                                             
CONECT    5    4                                                            
CONECT    6    4    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   13   25                                                  
CONECT   25   24                                                            
CONECT   26    9    4   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29    6                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₁NO₇

Average Mass

459.4540 Da

Monoisotopic Mass

459.13180 Da

IUPAC Name

4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{18,23}]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione

Traditional Name

4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0^{2,15}.0^{5,14}.0^{7,12}.0^{18,23}]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione

CAS Registry Number

Not Available

SMILES

CC(O)C1(O)C2NC3=C(C=C(O)C4=C3C(=O)C3=C(O)C=CC=C3C4=O)C1C(O)C1=CC=CC=C21

InChI Identifier

InChI=1S/C26H21NO7/c1-10(28)26(34)20-14-9-16(30)18-19(24(33)17-13(22(18)31)7-4-8-15(17)29)21(14)27-25(26)12-6-3-2-5-11(12)23(20)32/h2-10,20,23,25,27-30,32,34H,1H3

InChI Key

QTJYDVFXMUZUHY-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

Species Name	Source	Reference
Micromonospora yangpuensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-hydroxysteroids. These are steroids carrying a hydroxyl group at the 6-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

6-hydroxysteroids

Alternative Parents

Substituents

6-hydroxysteroid
Anthraquinone
9,10-anthraquinone
Anthracene
Tetralin
Tetrahydroquinoline
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Secondary aliphatic/aromatic amine
Benzenoid
Vinylogous amide
Vinylogous acid
Tertiary alcohol
1,3-aminoalcohol
Secondary alcohol
Ketone
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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

Property	Value	Source
logP	3.36	ChemAxon
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	1.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.32 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	123.99 m³·mol⁻¹	ChemAxon
Polarizability	46.47 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

162878170

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione (NP0224790)

MOL for NP0224790 (4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione)

3D MOL for NP0224790 (4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione)

3D SDF for NP0224790 (4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione)

3D-SDF for NP0224790 (4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione)

PDB for NP0224790 (4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione)

3D PDB for NP0224790 (4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione)

SMILES for NP0224790 (4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione)

INCHI for NP0224790 (4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione)

Structure for NP0224790 (4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione)

3D Structure for NP0224790 (4,11,24,25-tetrahydroxy-25-(1-hydroxyethyl)-16-azahexacyclo[15.7.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²³]pentacosa-2(15),3,5(14),7,9,11,18,20,22-nonaene-6,13-dione)