NP-MRD: Showing NP-Card for 10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]icosa-3(8),6,15,17,19-pentaene-5,14-dione (NP0220444)

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Record Information

Version

2.0

Created at

2022-09-05 21:45:18 UTC

Updated at

2022-09-05 21:45:19 UTC

NP-MRD ID

NP0220444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]icosa-3(8),6,15,17,19-pentaene-5,14-dione

Description

10,17-Diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]Icosa-3(8),6,15,17,19-pentaene-5,14-dione belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]Icosa-3(8),6,15,17,19-pentaene-5,14-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052223452D          

 33 37  0  0  0  0            999 V2000
    0.7364   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -2.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -3.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -0.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6675   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267   -2.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689   -3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506   -1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746   -0.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -0.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -1.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -2.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702   -2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -3.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -4.3853    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END


  Mrv1652309052223452D          

 33 37  0  0  0  0            999 V2000
    0.7364   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -2.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -3.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -0.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6675   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267   -2.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689   -3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506   -1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746   -0.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -0.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -1.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -2.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702   -2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -3.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -4.3853    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC2(O)C3C1C1=C(CC2(O)C2=CC(OC)=C(CC)C(O)=C2C3=O)OC(=O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O9/c1-5-10-13(30-3)7-11-17(21(10)26)22(27)20-19-12(6-2)33-24(20,29)23(11,28)9-15-18(19)14(31-4)8-16(25)32-15/h7-8,12,19-20,26,28-29H,5-6,9H2,1-4H3

> <INCHI_KEY>
HXGQHTQVJGFTIH-UHFFFAOYSA-N

> <FORMULA>
C24H26O9

> <MOLECULAR_WEIGHT>
458.463

> <EXACT_MASS>
458.157682417

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.63674926455844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0^{3,8}.0^{9,13}.0^{15,20}]icosa-3(8),6,15,17,19-pentaene-5,14-dione

> <JCHEM_LOGP>
2.112839657333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.616204296946913

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.236125769037663

> <JCHEM_PKA_STRONGEST_BASIC>
-4.151663024322986

> <JCHEM_POLAR_SURFACE_AREA>
131.75000000000003

> <JCHEM_REFRACTIVITY>
117.48509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0^{3,8}.0^{9,13}.0^{15,20}]icosa-3(8),6,15,17,19-pentaene-5,14-dione

> <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       1.375  -0.168   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.857  -1.631   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.365  -1.944   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.848  -3.406   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.823  -4.556   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.305  -6.018   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.356  -3.719   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.381  -2.570   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.898  -1.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.390  -0.795   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.907   0.668   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.338  -1.290   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.393  -0.168   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.733  -3.373   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.703  -4.008   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.061  -3.121   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.446  -3.793   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.556  -5.329   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.942  -6.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.721  -2.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.611  -1.393   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.886  -0.530   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.225  -0.721   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.950  -1.585   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.591  -0.762   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.275  -1.695   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.899  -0.288   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.617  -3.379   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.152  -3.501   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.976  -5.090   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.464  -5.521   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.291  -6.820   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.579  -8.186   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   28                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   16   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25    8   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   14   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   15   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₉

Average Mass

458.4630 Da

Monoisotopic Mass

458.15768 Da

IUPAC Name

10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0^{3,8}.0^{9,13}.0^{15,20}]icosa-3(8),6,15,17,19-pentaene-5,14-dione

Traditional Name

10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0^{3,8}.0^{9,13}.0^{15,20}]icosa-3(8),6,15,17,19-pentaene-5,14-dione

CAS Registry Number

Not Available

SMILES

CCC1OC2(O)C3C1C1=C(CC2(O)C2=CC(OC)=C(CC)C(O)=C2C3=O)OC(=O)C=C1OC

InChI Identifier

InChI=1S/C24H26O9/c1-5-10-13(30-3)7-11-17(21(10)26)22(27)20-19-12(6-2)33-24(20,29)23(11,28)9-15-18(19)14(31-4)8-16(25)32-15/h7-8,12,19-20,26,28-29H,5-6,9H2,1-4H3

InChI Key

HXGQHTQVJGFTIH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Cycloheptapyran
Tetralin
Aryl alkyl ketone
Aryl ketone
Anisole
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Tetrahydrofuran
Tertiary alcohol
Lactone
Ketone
Hemiacetal
Oxacycle
Polyol
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	2.11	ChemAxon
pKa (Strongest Acidic)	8.24	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.49 m³·mol⁻¹	ChemAxon
Polarizability	45.64 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

163066307

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]icosa-3(8),6,15,17,19-pentaene-5,14-dione (NP0220444)

MOL for NP0220444 (10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]icosa-3(8),6,15,17,19-pentaene-5,14-dione)

3D MOL for NP0220444 (10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]icosa-3(8),6,15,17,19-pentaene-5,14-dione)

3D SDF for NP0220444 (10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]icosa-3(8),6,15,17,19-pentaene-5,14-dione)

3D-SDF for NP0220444 (10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]icosa-3(8),6,15,17,19-pentaene-5,14-dione)

PDB for NP0220444 (10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]icosa-3(8),6,15,17,19-pentaene-5,14-dione)

3D PDB for NP0220444 (10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]icosa-3(8),6,15,17,19-pentaene-5,14-dione)

SMILES for NP0220444 (10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]icosa-3(8),6,15,17,19-pentaene-5,14-dione)

INCHI for NP0220444 (10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]icosa-3(8),6,15,17,19-pentaene-5,14-dione)

Structure for NP0220444 (10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]icosa-3(8),6,15,17,19-pentaene-5,14-dione)

3D Structure for NP0220444 (10,17-diethyl-1,12,16-trihydroxy-7,18-dimethoxy-4,11-dioxapentacyclo[10.8.0.0³,⁸.0⁹,¹³.0¹⁵,²⁰]icosa-3(8),6,15,17,19-pentaene-5,14-dione)