NP-MRD: Showing NP-Card for (1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione (NP0249946)

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Record Information

Version

2.0

Created at

2022-09-07 12:39:06 UTC

Updated at

2022-09-07 12:39:06 UTC

NP-MRD ID

NP0249946

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione

Description

Atranone B belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. (1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione was first documented in 2020 (PMID: 32950600). Based on a literature review very few articles have been published on Atranone B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214392D          

 32 35  0  0  1  0            999 V2000
    8.9669   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622   -0.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6025   -0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527   -1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123   -1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381    0.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5502   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   -0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -0.7131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7537   -1.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -0.9502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7317   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095   -0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223   -0.1327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7321    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    0.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    1.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832    1.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7747    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    1.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -0.0832    0.0000 C   0  0  1  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  4  1  6  0  0  0
  8  9  1  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
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 22  1  1  0  0  0
 18 32  1  0  0  0  0
 13 32  1  0  0  0  0
M  END

     RDKit          3D

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    2.3161   -0.5068   -0.9127 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4241   -1.1096   -1.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494   -0.9297   -0.8832 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2077   -2.1869   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101   -0.4090   -1.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.0040    0.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9362    1.2928   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490    1.5290   -0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309    2.2217   -0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.6693    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    2.3817    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    3.8654    0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    1.6266    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    2.1871    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    1.6517    0.0194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6124    2.1192   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862    2.4349   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8823    2.6933   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    0.2055    0.2606 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9362   -3.0056    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -0.2481    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -1.0691   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.1185   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -2.5805   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -3.7225   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -2.8137    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -3.2058   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    0.1273   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984   -3.0755   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8543   -2.3071    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -1.0716   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30  3  1  0
 27  8  1  0
 32 13  1  0
 19 18  1  0
  1 33  1  0
  1 34  1  0
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 28 63  1  0
 28 64  1  0
 28 65  1  0
M  END


  Mrv1652309072214392D          

 32 35  0  0  1  0            999 V2000
    8.9669   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622   -0.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6025   -0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527   -1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7537   -1.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7317   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095   -0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223   -0.1327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7321    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    0.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    1.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832    1.0584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7747    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    1.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -0.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 13 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C(C)C)[C@H]2C\C=C(C)\[C@@H]3O[C@@](C)(O)[C@@H]4[C@H]3\C(OC4=O)=C(C)\CC[C@]2(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O7/c1-12(2)16-15-9-8-13(3)20-17-18(25(6,28)31-20)22(26)30-19(17)14(4)10-11-24(15,5)32-23(27)21(16)29-7/h8,12,15,17-18,20,28H,9-11H2,1-7H3/b13-8+,19-14-/t15-,17+,18-,20+,24+,25-/m1/s1

> <INCHI_KEY>
BDGOANHBKYFDGC-PXQNLLOOSA-N

> <FORMULA>
C25H34O7

> <MOLECULAR_WEIGHT>
446.54

> <EXACT_MASS>
446.230453435

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.52432948971185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,10R,12E,14R,16R,17S,20R)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-(propan-2-yl)-6,15,19-trioxatetracyclo[12.5.1.0^{5,10}.0^{17,20}]icosa-1,8,12-triene-7,18-dione

> <JCHEM_LOGP>
2.860828281999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.770807975053083

> <JCHEM_PKA_STRONGEST_BASIC>
-4.211248588392558

> <JCHEM_POLAR_SURFACE_AREA>
91.28999999999999

> <JCHEM_REFRACTIVITY>
120.40579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5S,10R,12E,14R,16R,17S,20R)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0^{5,10}.0^{17,20}]icosa-1,8,12-triene-7,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      16.738  -1.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.236  -1.419   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.191  -0.287   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.689  -0.626   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.232  -2.097   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.729  -2.436   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.276  -3.228   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.644   0.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.227  -0.920   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.051  -1.915   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.742  -1.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.063   0.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.072  -1.331   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.007  -2.443   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.620  -1.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.099  -3.223   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.124  -1.407   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.828  -0.248   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.100   1.109   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.574   1.317   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.165   2.221   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.599   1.294   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.114   1.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.610   1.201   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.635   3.017   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.150   3.290   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.102   1.976   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.646   3.416   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.604   2.315   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.649   1.183   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.151   1.522   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.078  -0.155   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   32                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    8   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29    3   31                                                  
CONECT   31   30                                                            
CONECT   32   22   18   13                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₇

Average Mass

446.5400 Da

Monoisotopic Mass

446.23045 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(C(C)C)[C@H]2C\C=C(C)\[C@@H]3O[C@@](C)(O)[C@@H]4[C@H]3\C(OC4=O)=C(C)\CC[C@]2(C)OC1=O

InChI Identifier

InChI=1S/C25H34O7/c1-12(2)16-15-9-8-13(3)20-17-18(25(6,28)31-20)22(26)30-19(17)14(4)10-11-24(15,5)32-23(27)21(16)29-7/h8,12,15,17-18,20,28H,9-11H2,1-7H3/b13-8+,19-14-/t15-,17+,18-,20+,24+,25-/m1/s1

InChI Key

BDGOANHBKYFDGC-PXQNLLOOSA-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 furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Dihydropyranone
Pyran
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Enol ester
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036776

Chemspider ID

95600616

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

138395267

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Qin YD, Fang FM, Zhou JJ, Wang RB, Xu SX, Li LH, Zhang HL: Atranones from Stachybotrys chartarum and their antitumor activities in MG-63 human osteosarcoma cells. Fitoterapia. 2020 Oct;146:104727. doi: 10.1016/j.fitote.2020.104727. Epub 2020 Sep 18. [PubMed:32950600 ]
LOTUS database [Link]

Showing NP-Card for (1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione (NP0249946)

MOL for NP0249946 ((1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione)

3D MOL for NP0249946 ((1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione)

3D SDF for NP0249946 ((1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione)

3D-SDF for NP0249946 ((1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione)

PDB for NP0249946 ((1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione)

3D PDB for NP0249946 ((1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione)

SMILES for NP0249946 ((1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione)

INCHI for NP0249946 ((1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione)

Structure for NP0249946 ((1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione)

3D Structure for NP0249946 ((1z,5s,10r,12e,14r,16r,17s,20r)-16-hydroxy-9-isopropyl-8-methoxy-2,5,13,16-tetramethyl-6,15,19-trioxatetracyclo[12.5.1.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,8,12-triene-7,18-dione)