NP-MRD: Showing NP-Card for Methyl pheophorbide a (NP0050285)

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Record Information

Version

2.0

Created at

2022-04-27 20:51:19 UTC

Updated at

2022-04-27 20:51:19 UTC

NP-MRD ID

NP0050285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl pheophorbide a

Description

Methyl pheophorbide a is found in Diospyros kaki , Morinda citrifolia L. and Phellodendron amurense var.wilsonii .

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304272222512D          

 45 50  0  0  1  0            999 V2000
    1.8305   -0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    0.8533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3872   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -1.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   -2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -2.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4613   -2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071   -3.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -3.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -2.9606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -2.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -1.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -1.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -2.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2648   -3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -4.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -3.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -4.0496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9946   -4.2954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2587   -5.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -4.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -5.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -5.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -6.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  0  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
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 21 23  1  0  0  0  0
  1 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  1  0  0  0
 31 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  2  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END


  Mrv1652304272222512D          

 45 50  0  0  1  0            999 V2000
    1.8305   -0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    0.8533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3872   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -1.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   -2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -2.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4613   -2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071   -3.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -3.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -2.9606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -2.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -1.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -1.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -2.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2648   -3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -4.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -3.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -4.0496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9946   -4.2954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2587   -5.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -4.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -5.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -5.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -6.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  0  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
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 21 23  1  0  0  0  0
  1 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  1  0  0  0
 31 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  2  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)\C2=C/C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(=O)OC)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@@H]3C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,37,40H,1,10-12H2,2-8H3/b23-13-,24-14+,25-13-,26-15-,27-14-,28-15+,33-31-/t18-,22-,32+/m0/s1

> <INCHI_KEY>
IWKYEJKHXKRZIJ-MZMUYOEISA-N

> <FORMULA>
C36H38N4O5

> <MOLECULAR_WEIGHT>
606.723

> <EXACT_MASS>
606.28422034

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
68.3419306705471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
5.237854300856395

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.97152565715956

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.639953925336969

> <JCHEM_PKA_STRONGEST_BASIC>
7.07364710190062

> <JCHEM_POLAR_SURFACE_AREA>
127.03000000000002

> <JCHEM_REFRACTIVITY>
172.23410000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-22         0                                  
HETATM    1  C   UNK     0       3.417  -0.972   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.924  -0.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.159   0.665   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.637   1.100   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.096   1.593   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.015   0.357   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.488  -0.998   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.923  -2.476   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.688  -3.395   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.180  -4.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.720  -4.836   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.179  -3.366   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.638  -2.873   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.794  -3.891   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.640  -6.072   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.825  -6.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.347  -6.762   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.428  -5.527   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.969  -6.019   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.496  -4.664   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.660  -3.132   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.692  -1.989   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.254  -2.504   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.221  -3.647   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.690  -3.483   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.989  -4.981   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.361  -6.387   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.264  -7.635   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.829  -6.546   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.074  -5.299   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.987  -7.559   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.457  -8.018   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.950  -9.477   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.751  -8.479   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.930 -10.008   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.695 -10.928   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.281 -10.318   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.874 -12.458   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.638 -13.377   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.125  -0.899   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.655  -0.440   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.419  -1.360   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.598  -2.889   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.617  -2.358   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.274   0.060   0.000  0.00  0.00           C+0
CONECT    1    2   23   45                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   41                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   11                                                            
CONECT   16   10   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21    2                                                       
CONECT   23   21    1   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   20   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   19   32   34                                                  
CONECT   32   31   17   33                                                  
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40    6   41   44                                                  
CONECT   41   40    4   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   40                                                            
CONECT   45    1                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₈N₄O₅

Average Mass

606.7230 Da

Monoisotopic Mass

606.28422 Da

IUPAC Name

methyl (3R,21S,22S)-16-ethenyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=C(C)\C2=C/C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(=O)OC)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@@H]3C(=O)OC

InChI Identifier

InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,37,40H,1,10-12H2,2-8H3/b23-13-,24-14+,25-13-,26-15-,27-14-,28-15+,33-31-/t18-,22-,32+/m0/s1

InChI Key

IWKYEJKHXKRZIJ-MZMUYOEISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Diospyros kaki	Plant	KNApSAcK
Morinda citrifolia L.	Plant	KNApSAcK
Phellodendron amurense var.wilsonii	Plant	KNApSAcK

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	4.92	ALOGPS
logP	5.24	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	7.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.23 m³·mol⁻¹	ChemAxon
Polarizability	68.34 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

Not Available

References

General References

Not Available

Showing NP-Card for Methyl pheophorbide a (NP0050285)

MOL for NP0050285 (Methyl pheophorbide a)

3D MOL for NP0050285 (Methyl pheophorbide a)

3D SDF for NP0050285 (Methyl pheophorbide a)

3D-SDF for NP0050285 (Methyl pheophorbide a)

PDB for NP0050285 (Methyl pheophorbide a)

3D PDB for NP0050285 (Methyl pheophorbide a)

SMILES for NP0050285 (Methyl pheophorbide a)

INCHI for NP0050285 (Methyl pheophorbide a)

Structure for NP0050285 (Methyl pheophorbide a)

3D Structure for NP0050285 (Methyl pheophorbide a)