NP-MRD: Showing NP-Card for (3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid (NP0206883)

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Record Information

Version

2.0

Created at

2022-09-05 03:17:31 UTC

Updated at

2022-09-05 03:17:32 UTC

NP-MRD ID

NP0206883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid

Description

Alpha-Naphthocyclinone belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. (3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid is found in Streptomyces arenae. Based on a literature review very few articles have been published on alpha-Naphthocyclinone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205172D          

 48 53  0  0  1  0            999 V2000
   10.7646    2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052205172D          

 48 53  0  0  1  0            999 V2000
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    6.1641    4.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    5.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689    3.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    4.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7408    4.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620    3.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    4.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    5.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    4.8614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0167    3.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    3.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4489    2.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    0.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    2.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    3.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    3.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    4.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    5.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405    4.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    4.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    3.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526    3.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    2.4582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6573    3.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    1.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    1.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  6 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
 20 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 39 47  2  0  0  0  0
 30 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1CC2=CC3=C(C(=O)[C@@H]4C[C@@]3(OC(C)=O)C3=C(O)C5=C(C(O)=C43)C(=O)C(=O)C(C[C@@H](O)CC(O)=O)=C5O)C(O)=C2[C@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C33H30O15/c1-10-20-12(4-14(47-10)8-19(38)46-3)5-17-22(29(20)42)27(40)16-9-33(17,48-11(2)34)25-21(16)30(43)24-23(31(25)44)26(39)15(28(41)32(24)45)6-13(35)7-18(36)37/h5,10,13-14,16,35,39,42-44H,4,6-9H2,1-3H3,(H,36,37)/t10-,13+,14+,16+,33-/m0/s1

> <INCHI_KEY>
GXFLRVXTGPJNOE-GTRRVXLWSA-N

> <FORMULA>
C33H30O15

> <MOLECULAR_WEIGHT>
666.588

> <EXACT_MASS>
666.158470266

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
65.0051808033254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-4-[(1S,6R,8S,13R)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid

> <JCHEM_LOGP>
2.0044172433333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.686436029845911

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0721256769005607

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8374138450206443

> <JCHEM_POLAR_SURFACE_AREA>
251.48999999999998

> <JCHEM_REFRACTIVITY>
162.1102

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-4-[(1S,6R,8S,13R)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      20.094   3.995   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.622   3.541   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.494   4.589   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.836   6.090   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.022   4.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.893   5.182   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.421   4.728   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.293   5.776   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.821   5.322   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.692   6.369   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.035   7.871   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.506   8.324   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.849   9.826   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.635   7.277   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.107   7.731   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.450   9.232   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.236   6.683   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.075   9.075   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.743  10.462   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.535   9.075   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.498   7.292   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.305   5.701   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.305   4.161   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.638   3.391   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.972   4.161   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.638   1.851   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.917   6.369   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.788   5.322   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.131   3.820   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.317   5.776   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.974   7.277   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.103   8.324   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.760   9.826   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.574   7.871   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.502   7.731   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.160   9.232   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.373   6.683   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.098   7.137   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.716   5.182   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.587   4.135   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.884   4.589   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.227   6.090   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.013   3.541   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.485   3.995   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.614   2.948   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -3.828   5.496   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.188   4.728   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.530   3.227   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    6                                                       
CONECT   18   11   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   10   23   27                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   34                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   47                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27   20                                                  
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   39   30   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
a-Naphthocyclinone	Generator
Α-naphthocyclinone	Generator

Chemical Formula

C₃₃H₃₀O₁₅

Average Mass

666.5880 Da

Monoisotopic Mass

666.15847 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1CC2=CC3=C(C(=O)[C@@H]4C[C@@]3(OC(C)=O)C3=C(O)C5=C(C(O)=C43)C(=O)C(=O)C(C[C@@H](O)CC(O)=O)=C5O)C(O)=C2[C@H](C)O1

InChI Identifier

InChI=1S/C33H30O15/c1-10-20-12(4-14(47-10)8-19(38)46-3)5-17-22(29(20)42)27(40)16-9-33(17,48-11(2)34)25-21(16)30(43)24-23(31(25)44)26(39)15(28(41)32(24)45)6-13(35)7-18(36)37/h5,10,13-14,16,35,39,42-44H,4,6-9H2,1-3H3,(H,36,37)/t10-,13+,14+,16+,33-/m0/s1

InChI Key

GXFLRVXTGPJNOE-GTRRVXLWSA-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
Streptomyces arenae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Neolignan skeleton
Naphthopyranone
Dibenzocycloheptene
Naphthopyran
Naphthoquinone
1-naphthol
2-benzopyran
Tetralin
Naphthalene
Isochromane
Benzopyran
Tricarboxylic acid or derivatives
Indane
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Beta-hydroxy acid
Benzenoid
Pyran
Hydroxy acid
Vinylogous acid
Methyl ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Enol
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

102267544

PDB ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid (NP0206883)

MOL for NP0206883 ((3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid)

3D MOL for NP0206883 ((3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid)

3D SDF for NP0206883 ((3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid)

3D-SDF for NP0206883 ((3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid)

PDB for NP0206883 ((3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid)

3D PDB for NP0206883 ((3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid)

SMILES for NP0206883 ((3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid)

INCHI for NP0206883 ((3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid)

Structure for NP0206883 ((3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid)

3D Structure for NP0206883 ((3r)-4-[(1s,6r,8s,13r)-1-(acetyloxy)-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.0²,¹¹.0⁴,⁹.0¹⁴,²³.0¹⁶,²¹]tetracosa-2(11),3,9,14,16(21),19,22-heptaen-19-yl]-3-hydroxybutanoic acid)