NP-MRD: Showing NP-Card for (3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid (NP0193928)

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Record Information

Version

2.0

Created at

2022-09-04 11:29:52 UTC

Updated at

2022-09-04 11:29:52 UTC

NP-MRD ID

NP0193928

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid

Description

(8Beta,10beta,14alpha)-6beta,7beta-Bis(benzoyloxy)-3beta,5alpha-dihydroxy-12,16-epoxycassa-12,15-dien-19-oic acid, also known as (8β,10β,14α)-6β,7β-bis(benzoyloxy)-3β,5α-dihydroxy-12,16-epoxycassa-12,15-dien-19-Oate, belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. (3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid is found in Caesalpinia pulcherrima. Based on a literature review very few articles have been published on (8beta,10beta,14alpha)-6beta,7beta-Bis(benzoyloxy)-3beta,5alpha-dihydroxy-12,16-epoxycassa-12,15-dien-19-oic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213292D          

 43 48  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309042213292D          

 43 48  0  0  1  0            999 V2000
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    4.5523   -3.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205   -4.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084   -4.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.1393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7433   -1.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -3.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   -3.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -4.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -3.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4630   -0.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1807   -1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    0.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -1.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0584    0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
 10  9  1  6  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0193928

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H]2[C@@H](OC(=O)C3=CC=CC=C3)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3(O)[C@](C)(CC[C@H](O)[C@]3(C)C(O)=O)[C@H]2CC2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C34H36O9/c1-19-22-15-17-41-24(22)18-23-26(19)27(42-29(36)20-10-6-4-7-11-20)28(43-30(37)21-12-8-5-9-13-21)34(40)32(23,2)16-14-25(35)33(34,3)31(38)39/h4-13,15,17,19,23,25-28,35,40H,14,16,18H2,1-3H3,(H,38,39)/t19-,23-,25-,26-,27+,28+,32+,33+,34-/m0/s1

> <INCHI_KEY>
VTLVDCBXQBNNSN-GLRYWNFZSA-N

> <FORMULA>
C34H36O9

> <MOLECULAR_WEIGHT>
588.653

> <EXACT_MASS>
588.235932739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
61.51947210894646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6S,7S,8R,9R,10S,11R)-8,9-bis(benzoyloxy)-5,7-dihydroxy-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-diene-6-carboxylic acid

> <JCHEM_LOGP>
5.379106319000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.994212767433215

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2670415278308935

> <JCHEM_PKA_STRONGEST_BASIC>
-2.820457687019072

> <JCHEM_POLAR_SURFACE_AREA>
143.50000000000003

> <JCHEM_REFRACTIVITY>
154.02330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6S,7S,8R,9R,10S,11R)-8,9-bis(benzoyloxy)-5,7-dihydroxy-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-diene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.928  -2.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.090   2.079   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.896  -2.398   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.419  -3.846   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.935  -4.117   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.430  -3.748   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.458  -5.566   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.974  -5.837   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.498  -7.285   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.505  -8.462   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.989  -8.191   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.466  -6.743   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.380  -2.127   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.387  -3.304   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.911  -4.752   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.427  -5.024   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.918  -5.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.441  -7.378   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.448  -8.556   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.068  -8.284   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.591  -6.836   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.598  -5.659   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.864  -1.856   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.337  -1.947   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.176  -0.671   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.163   0.511   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.706  -2.117   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.842   1.676   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   42                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   11   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   21   32   33   42                                             
CONECT   32   31                                                            
CONECT   33   31   34   35   38                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    9   31   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
(8b,10b,14a)-6b,7b-Bis(benzoyloxy)-3b,5a-dihydroxy-12,16-epoxycassa-12,15-dien-19-Oate	Generator
(8b,10b,14a)-6b,7b-Bis(benzoyloxy)-3b,5a-dihydroxy-12,16-epoxycassa-12,15-dien-19-Oic acid	Generator
(8beta,10beta,14alpha)-6beta,7beta-Bis(benzoyloxy)-3beta,5alpha-dihydroxy-12,16-epoxycassa-12,15-dien-19-Oate	Generator
(8Β,10β,14α)-6β,7β-bis(benzoyloxy)-3β,5α-dihydroxy-12,16-epoxycassa-12,15-dien-19-Oate	Generator
(8Β,10β,14α)-6β,7β-bis(benzoyloxy)-3β,5α-dihydroxy-12,16-epoxycassa-12,15-dien-19-Oic acid	Generator

Chemical Formula

C₃₄H₃₆O₉

Average Mass

588.6530 Da

Monoisotopic Mass

588.23593 Da

IUPAC Name

(1S,2R,5S,6S,7S,8R,9R,10S,11R)-8,9-bis(benzoyloxy)-5,7-dihydroxy-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-diene-6-carboxylic acid

Traditional Name

(1S,2R,5S,6S,7S,8R,9R,10S,11R)-8,9-bis(benzoyloxy)-5,7-dihydroxy-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-diene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H]2[C@@H](OC(=O)C3=CC=CC=C3)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3(O)[C@](C)(CC[C@H](O)[C@]3(C)C(O)=O)[C@H]2CC2=C1C=CO2

InChI Identifier

InChI=1S/C34H36O9/c1-19-22-15-17-41-24(22)18-23-26(19)27(42-29(36)20-10-6-4-7-11-20)28(43-30(37)21-12-8-5-9-13-21)34(40)32(23,2)16-14-25(35)33(34,3)31(38)39/h4-13,15,17,19,23,25-28,35,40H,14,16,18H2,1-3H3,(H,38,39)/t19-,23-,25-,26-,27+,28+,32+,33+,34-/m0/s1

InChI Key

VTLVDCBXQBNNSN-GLRYWNFZSA-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
Caesalpinia pulcherrima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

Hydroxysteroids

Alternative Parents

Substituents

Diterpenoid
8-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Naphthofuran
Benzoate ester
Benzofuran
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Tertiary alcohol
Furan
Cyclic alcohol
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	5.38	ChemAxon
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	143.5 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	154.02 m³·mol⁻¹	ChemAxon
Polarizability	61.52 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	Yes	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

8873947

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10698605

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid (NP0193928)

MOL for NP0193928 ((3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid)

3D MOL for NP0193928 ((3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid)

3D SDF for NP0193928 ((3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid)

3D-SDF for NP0193928 ((3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid)

PDB for NP0193928 ((3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid)

3D PDB for NP0193928 ((3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid)

SMILES for NP0193928 ((3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid)

INCHI for NP0193928 ((3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid)

Structure for NP0193928 ((3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid)

3D Structure for NP0193928 ((3s,4s,4as,5r,6r,6as,7r,11as,11br)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1h,2h,3h,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-4-carboxylic acid)