NP-MRD: Showing NP-Card for Isogomphrenin II (NP0336796)

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Record Information

Version

2.0

Created at

2024-09-11 07:51:34 UTC

Updated at

2024-09-11 07:51:34 UTC

NP-MRD ID

NP0336796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isogomphrenin II

Description

Isogomphrenin II was first documented in 2017 (PMID: 28372168). Based on a literature review very few articles have been published on Isogomphrenin II.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262310232D          

 50 54  0  0  0  0            999 V2000
    0.2378    3.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    3.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    2.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8791    2.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    1.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    1.5111    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3839    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8844   -0.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -1.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -3.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137   -2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    0.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829   -0.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    0.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8844    0.6053    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
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 39  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
M  CHG  2   8  -1  14   1
M  END


  Mrv2104 05262310232D          

 50 54  0  0  0  0            999 V2000
    0.2378    3.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    3.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    2.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8791    2.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    1.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    1.5111    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3839    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8844   -0.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -1.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -3.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137   -2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    0.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829   -0.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    0.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8844    0.6053    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
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 39  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
M  CHG  2   8  -1  14   1
M  END
> <DATABASE_ID>
NP0336796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(O)C=C3CC(C([O-])=O)\[N+](=C/C=C4\CC(NC(=C4)C(O)=O)C(O)=O)C3=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)

> <INCHI_KEY>
DZZRFXSVXQHJLV-UHFFFAOYNA-N

> <FORMULA>
C33H32N2O15

> <MOLECULAR_WEIGHT>
696.618

> <EXACT_MASS>
696.180268338

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
66.6319952078907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <JCHEM_LOGP>
-2.6483370681384124

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.5675284976306103

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5489573049809597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789670415821223

> <JCHEM_POLAR_SURFACE_AREA>
275.67999999999995

> <JCHEM_REFRACTIVITY>
191.25439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       0.444   5.686   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.778   4.917   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.102   5.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.459   4.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.909   5.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.791   4.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.330   4.037   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.108   2.695   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       9.108   5.361   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.487   2.669   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.778   3.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.086   2.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.459   3.321   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.865   2.821   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       6.317   1.348   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.817   1.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.330  -0.453   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.829  -0.745   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.332  -2.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.843  -2.492   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.851  -1.330   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.309  -1.615   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.817  -3.070   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       9.323  -3.362   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       7.309  -5.686   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.791  -4.232   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.290  -3.939   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.346  -3.939   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.487   1.130   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.819   0.363   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.819  -1.174   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.487  -1.943   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.847  -1.174   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.847   0.363   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.487  -3.483   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.181  -1.943   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.515  -1.174   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.153  -1.943   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.153   1.130   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.846  -1.943   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.180  -1.174   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.846  -3.483   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.514  -1.943   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.849  -1.174   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.849   0.363   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.183   1.130   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.517   0.363   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.517  -1.174   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.183  -1.943   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.851   1.130   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   11   29                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    4   12   14                                                  
CONECT   14    6   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   19   23                                                       
CONECT   25   26                                                            
CONECT   26   23   25   27                                                  
CONECT   27   26                                                            
CONECT   28   20                                                            
CONECT   29   10   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34   36                                                  
CONECT   34   29   33                                                       
CONECT   35   32                                                            
CONECT   36   33   37                                                       
CONECT   37   36   40                                                       
CONECT   38   31                                                            
CONECT   39   30                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40   43                                                       
CONECT   42   40                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   44   48                                                       
CONECT   50   47                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₂N₂O₁₅

Average Mass

696.6180 Da

Monoisotopic Mass

696.18027 Da

IUPAC Name

(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

Traditional Name

(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(O)C=C3CC(C([O-])=O)\[N+](=C/C=C4\CC(NC(=C4)C(O)=O)C(O)=O)C3=C2)C1O

InChI Identifier

InChI=1/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)

InChI Key

DZZRFXSVXQHJLV-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-2.6	ChemAxon
pKa (Strongest Acidic)	1.55	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	275.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	191.25 m³·mol⁻¹	ChemAxon
Polarizability	66.63 Å³	ChemAxon
Number of Rings	5	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

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

Roriz CL, Barros L, Prieto MA, Morales P, Ferreira IC: Floral parts of Gomphrena globosa L. as a novel alternative source of betacyanins: Optimization of the extraction using response surface methodology. Food Chem. 2017 Aug 15;229:223-234. doi: 10.1016/j.foodchem.2017.02.073. Epub 2017 Feb 20. [PubMed:28372168 ]

Showing NP-Card for Isogomphrenin II (NP0336796)

MOL for NP0336796 (Isogomphrenin II)

3D MOL for NP0336796 (Isogomphrenin II)

3D SDF for NP0336796 (Isogomphrenin II)

3D-SDF for NP0336796 (Isogomphrenin II)

PDB for NP0336796 (Isogomphrenin II)

3D PDB for NP0336796 (Isogomphrenin II)

SMILES for NP0336796 (Isogomphrenin II)

INCHI for NP0336796 (Isogomphrenin II)

Structure for NP0336796 (Isogomphrenin II)

3D Structure for NP0336796 (Isogomphrenin II)