NP-MRD: Showing NP-Card for 2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione (NP0261414)

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Record Information

Version

2.0

Created at

2022-09-08 03:51:15 UTC

Updated at

2022-09-08 03:51:15 UTC

NP-MRD ID

NP0261414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

Description

2,5,11-Trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]Tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaene-8,14,30-trione belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. 2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione is found in Rubia yunnanensis. 2,5,11-Trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]Tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaene-8,14,30-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181501202D          

 65 70  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  6  1  0  0  0  0
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  8 65  1  0  0  0  0
M  END

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004181501202D          

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M  END
> <DATABASE_ID>
NP0261414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1NC(=O)C2CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4=CC=C(CC(N(C)C(=O)C(C)NC(=O)C(CC5=CC=C(O)C=C5)N(C)C(=O)C(C)NC1=O)C(=O)N2C)C=C4)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C45H56N6O14/c1-22-39(57)47-23(2)42(60)49(4)30(17-25-7-12-28(53)13-8-25)41(59)48-24(3)43(61)51(6)32-18-26-9-14-29(15-10-26)63-34-20-27(19-31(40(58)46-22)50(5)44(32)62)11-16-33(34)64-45-38(56)37(55)36(54)35(21-52)65-45/h7-16,20,22-24,30-32,35-38,45,52-56H,17-19,21H2,1-6H3,(H,46,58)(H,47,57)(H,48,59)

> <INCHI_KEY>
UFHFLPHMMOIPGN-UHFFFAOYSA-N

> <FORMULA>
C45H56N6O14

> <MOLECULAR_WEIGHT>
904.971

> <EXACT_MASS>
904.385450507

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
91.5393157030992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
-0.9272640536666668

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.594003990970656

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.459500255722629

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354914205

> <JCHEM_POLAR_SURFACE_AREA>
277.07

> <JCHEM_REFRACTIVITY>
228.62050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       2.894  -5.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.989  -3.400   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.166  -2.402   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.557  -3.050   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.379  -4.637   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.980  -2.418   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.864  -3.787   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.442  -4.065   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.121  -2.552   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.154  -1.453   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.609  -1.955   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.767  -1.172   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.164  -1.190   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.951   0.134   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.491   0.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.279   1.437   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.819   1.417   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.244  -1.230   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.784  -1.250   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.456  -2.554   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.209  -3.897   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.917  -2.533   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.129  -3.857   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.189  -3.364   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.359  -2.181   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.565  -0.561   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.205   0.863   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.349   2.176   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.764   2.163   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.201   2.606   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.670   2.077   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       7.317   2.857   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.898   2.716   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.592   4.251   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.592   5.500   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.178   4.949   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.115   6.544   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       3.811   4.190   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       2.342   4.687   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.129   6.270   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.082   3.796   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.339   4.513   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.315   6.068   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.637   6.859   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.613   8.399   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.268   9.148   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.245  10.688   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.054   8.358   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.030   6.818   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       1.026   2.246   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       2.049   1.283   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.126   1.203   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.691   1.565   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.004  -0.343   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.335  -1.220   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       1.311  -1.163   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       1.618  -2.686   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.390  -3.724   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.598   0.779   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.250   1.414   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0       6.971  -0.770   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       5.517  -1.087   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.107   0.762   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.027  -0.470   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.991  -4.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   61                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   65                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24   11   25   65                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   64                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   63                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   59                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   43                                                       
CONECT   50   41   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56    2   58                                                  
CONECT   58   57                                                            
CONECT   59   31   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59    6   62                                                  
CONECT   62   61                                                            
CONECT   63   29   64                                                       
CONECT   64   63   26                                                       
CONECT   65   24    8                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₅₆N₆O₁₄

Average Mass

904.9710 Da

Monoisotopic Mass

904.38545 Da

IUPAC Name

10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1NC(=O)C2CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC4=CC=C(CC(N(C)C(=O)C(C)NC(=O)C(CC5=CC=C(O)C=C5)N(C)C(=O)C(C)NC1=O)C(=O)N2C)C=C4)=C3

InChI Identifier

InChI=1S/C45H56N6O14/c1-22-39(57)47-23(2)42(60)49(4)30(17-25-7-12-28(53)13-8-25)41(59)48-24(3)43(61)51(6)32-18-26-9-14-29(15-10-26)63-34-20-27(19-31(40(58)46-22)50(5)44(32)62)11-16-33(34)64-45-38(56)37(55)36(54)35(21-52)65-45/h7-16,20,22-24,30-32,35-38,45,52-56H,17-19,21H2,1-6H3,(H,46,58)(H,47,57)(H,48,59)

InChI Key

UFHFLPHMMOIPGN-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
Rubia yunnanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Cyclic alpha peptide
Phenolic glycoside
Macrolactam
Hexose monosaccharide
Diaryl ether
Glycosyl compound
O-glycosyl compound
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary alcohol
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Alcohol
Primary alcohol
Organic oxide
Organonitrogen compound
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

Property	Value	Source
logP	1.35	ALOGPS
logP	-0.93	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	277.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	228.62 m³·mol⁻¹	ChemAxon
Polarizability	91.54 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

75969083

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione (NP0261414)

MOL for NP0261414 (2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D MOL for NP0261414 (2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D SDF for NP0261414 (2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D-SDF for NP0261414 (2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

PDB for NP0261414 (2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D PDB for NP0261414 (2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

SMILES for NP0261414 (2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

INCHI for NP0261414 (2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

Structure for NP0261414 (2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D Structure for NP0261414 (2,5,11-trihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)