NP-MRD: Showing NP-Card for Rubescin P (NP0332513)

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Record Information

Version

2.0

Created at

2024-02-15 20:06:09 UTC

Updated at

2024-09-03 04:19:28 UTC

NP-MRD ID

NP0332513

Natural Product DOI

https://doi.org/10.57994/1766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubescin P

Description

Rubescin P belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. Based on a literature review very few articles have been published on Rubescin P.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02152420062D          

 36 41  0  0  1  0            999 V2000
    3.0512   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -0.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3581    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    0.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0507    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    1.4427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7433    2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    1.5593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0921    0.9103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2153    0.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4126   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.0281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8487   -0.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -0.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8301   -1.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -2.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    0.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    1.1942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6074    1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    2.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -0.1493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0175   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -1.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12  4  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
  2 19  1  0  0  0  0
  9 20  1  1  0  0  0
  9 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  1  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
M  END


  Mrv2104 02152420062D          

 36 41  0  0  1  0            999 V2000
    3.0512   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -0.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3581    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    0.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0507    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    1.4427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7433    2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    1.5593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0921    0.9103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2153    0.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4126   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.0281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8487   -0.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -0.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8301   -1.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -2.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    0.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    1.1942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6074    1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    2.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -0.1493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0175   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -1.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162   -1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12  4  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
  2 19  1  0  0  0  0
  9 20  1  1  0  0  0
  9 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  1  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H]3OC[C@]1(C)C=CC(=O)[C@]2(C)[C@@]1([H])[C@@H](C[C@@]2(C)[C@@H](CC=C2[C@]1(C)[C@@H]3O)C1=COC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O6/c1-15(29)34-18-12-26(3)17(16-9-11-32-13-16)6-7-19(26)27(4)22(18)28(5)20(30)8-10-25(2)14-33-21(23(25)28)24(27)31/h7-11,13,17-18,21-24,31H,6,12,14H2,1-5H3/t17-,18+,21+,22-,23-,24+,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
ZRURQRNEWRZKGP-XPQFNIGESA-N

> <FORMULA>
C28H34O6

> <MOLECULAR_WEIGHT>
466.574

> <EXACT_MASS>
466.235538815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.545964274445936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3R,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-8,16-dien-3-yl acetate

> <JCHEM_LOGP>
2.9799610826666676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.671237009294543

> <JCHEM_PKA_STRONGEST_BASIC>
-2.784796860558261

> <JCHEM_POLAR_SURFACE_AREA>
85.97000000000001

> <JCHEM_REFRACTIVITY>
126.54709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-8,16-dien-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-FEB-24         0                                  
HETATM    1  C   UNK     0       5.696  -1.744   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.976  -0.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.402   1.046   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.877   1.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.828   2.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.303   2.693   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.254   3.905   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.779   2.911   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.172   1.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.402   0.270   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.770  -1.225   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.926   0.052   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       3.451  -0.165   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       2.500  -1.377   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.549  -2.588   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.123  -4.017   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.648  -4.235   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.172  -5.229   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.025  -1.594   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       1.353   1.482   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -1.618   2.229   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.001   2.907   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.561   3.768   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.079   4.189   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.800   1.242   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.536  -0.275   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.090  -0.805   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.880  -2.331   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.584   2.034   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.888   1.215   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.512  -0.279   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.499  -1.461   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.036  -1.357   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.610  -2.786   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.428  -3.773   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.123  -2.954   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19   31                                             
CONECT    3    2    4   29                                                  
CONECT    4    3    5    6   12                                             
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   24                                                  
CONECT    9    8   10   20   21                                             
CONECT   10    9   11   12   27                                             
CONECT   11   10                                                            
CONECT   12   10    4   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14    2                                                       
CONECT   20    9                                                            
CONECT   21    9   22   23   25                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23    8                                                       
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   10   28                                                  
CONECT   28   27                                                            
CONECT   29    3   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    2   32                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₆

Average Mass

466.5740 Da

Monoisotopic Mass

466.23554 Da

IUPAC Name

(1R,2S,3R,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-8,16-dien-3-yl acetate

Traditional Name

(1R,2S,3R,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-8,16-dien-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H]3OC[C@]1(C)C=CC(=O)[C@]2(C)[C@@]1([H])[C@@H](C[C@@]2(C)[C@@H](CC=C2[C@]1(C)[C@@H]3O)C1=COC=C1)OC(C)=O

InChI Identifier

InChI=1S/C28H34O6/c1-15(29)34-18-12-26(3)17(16-9-11-32-13-16)6-7-19(26)27(4)22(18)28(5)20(30)8-10-25(2)14-33-21(23(25)28)24(27)31/h7-11,13,17-18,21-24,31H,6,12,14H2,1-5H3/t17-,18+,21+,22-,23-,24+,25-,26-,27-,28+/m0/s1

InChI Key

ZRURQRNEWRZKGP-XPQFNIGESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
NOESY NMR	[Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
17-furanylsteroid skeleton
Steroid ester
Steroid
Naphthofuran
Fatty alcohol ester
Cyclohexenone
Heteroaromatic compound
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Furan
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
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	2.98	ChemAxon
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.97 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	126.55 m³·mol⁻¹	ChemAxon
Polarizability	50.55 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rubescin P (NP0332513)

MOL for NP0332513 (Rubescin P)

3D MOL for NP0332513 (Rubescin P)

3D SDF for NP0332513 (Rubescin P)

3D-SDF for NP0332513 (Rubescin P)

PDB for NP0332513 (Rubescin P)

3D PDB for NP0332513 (Rubescin P)

SMILES for NP0332513 (Rubescin P)

INCHI for NP0332513 (Rubescin P)

Structure for NP0332513 (Rubescin P)

3D Structure for NP0332513 (Rubescin P)