NP-MRD: Showing NP-Card for mitrephorine D (NP0351345)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-07-21 15:06:27 UTC

Updated at

2025-10-03 03:35:33 UTC

NP-MRD ID

NP0351345

Natural Product DOI

https://doi.org/10.57994/4366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mitrephorine D

Description

Based on a literature review very few articles have been published on mitrephorine D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01252308172D          

 46 55  0  0  0  0            999 V2000
   -0.6462    2.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    1.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    0.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    1.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    2.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -0.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    3.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    4.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    3.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  9 25  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 17 31  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
  8 40  1  0  0  0  0
 33 40  1  0  0  0  0
 32 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  2  0  0  0  0
  5 46  1  0  0  0  0
M  END


  Mrv2104 01252308172D          

 46 55  0  0  0  0            999 V2000
   -0.6462    2.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    1.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    0.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    1.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    2.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -0.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    3.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    4.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    3.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  9 25  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 17 31  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
  8 40  1  0  0  0  0
 33 40  1  0  0  0  0
 32 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  2  0  0  0  0
  5 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)N1CCC2=C3C1=C(C1=CC=CC=C1C3=C1OCOC1=C2)C1=C2N(C)C(=O)C3=C2C(=C2OCOC2=C3)C2=CC=CC(OC)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H24N2O7/c1-37-32-28-21(36(37)40)13-24-35(45-16-43-24)30(28)20-8-5-9-22(41-2)26(20)31(32)27-18-6-3-4-7-19(18)29-25-17(10-11-38(14-39)33(25)27)12-23-34(29)44-15-42-23/h3-9,12-14H,10-11,15-16H2,1-2H3

> <INCHI_KEY>
DXCQDRXBWTYWEM-UHFFFAOYSA-N

> <FORMULA>
C36H24N2O7

> <MOLECULAR_WEIGHT>
596.595

> <EXACT_MASS>
596.158351121

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
62.40947159603172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-{14-methoxy-10-methyl-9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.0^{2,6}.0^{8,19}.0^{13,18}]nonadeca-1,6,8(19),11,13,15,17-heptaen-12-yl}-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaene-11-carbaldehyde

> <JCHEM_LOGP>
4.7428451670000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4019816707823365

> <JCHEM_POLAR_SURFACE_AREA>
86.77000000000002

> <JCHEM_REFRACTIVITY>
164.38139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
13-{14-methoxy-10-methyl-9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.0^{2,6}.0^{8,19}.0^{13,18}]nonadeca-1,6,8(19),11,13,15,17-heptaen-12-yl}-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaene-11-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-23         0                                  
HETATM    1  O   UNK     0      -1.206   5.040   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.097   4.074   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.573   2.609   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.147   1.862   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.343   4.979   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.589   4.074   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.113   2.609   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.143   1.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.233   1.520   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       1.262   1.150   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0      -1.433   2.875   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.812  -5.650   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.185  -7.057   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.654  -6.896   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.996   4.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.125   3.249   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.632   3.570   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.662   2.425   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.186   0.961   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.680   0.640   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.907  -0.985   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.746  -2.205   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.650   1.785   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.157   6.232   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.402   7.137   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.927   8.601   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.387   8.601   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.911   7.137   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.504   6.510   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3                                                            
CONECT    5    2    6   46                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    9   20                                                  
CONECT   26   19   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   17                                                       
CONECT   32    6   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37    8   33                                                  
CONECT   41   32   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41   46                                                  
CONECT   46   45    5                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₂₄N₂O₇

Average Mass

596.5950 Da

Monoisotopic Mass

596.15835 Da

IUPAC Name

13-{14-methoxy-10-methyl-9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.0^{2,6}.0^{8,19}.0^{13,18}]nonadeca-1,6,8(19),11,13,15,17-heptaen-12-yl}-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaene-11-carbaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(=O)N1CCC2=C3C1=C(C1=CC=CC=C1C3=C1OCOC1=C2)C1=C2N(C)C(=O)C3=C2C(=C2OCOC2=C3)C2=CC=CC(OC)=C12

InChI Identifier

InChI=1S/C36H24N2O7/c1-37-32-28-21(36(37)40)13-24-35(45-16-43-24)30(28)20-8-5-9-22(41-2)26(20)31(32)27-18-6-3-4-7-19(18)29-25-17(10-11-38(14-39)33(25)27)12-23-34(29)44-15-42-23/h3-9,12-14H,10-11,15-16H2,1-2H3

InChI Key

DXCQDRXBWTYWEM-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mitrephora tomentosa		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	4.74	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.77 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	164.38 m³·mol⁻¹	ChemAxon
Polarizability	62.41 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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 mitrephorine D (NP0351345)

MOL for NP0351345 (mitrephorine D)

3D MOL for NP0351345 (mitrephorine D)

3D SDF for NP0351345 (mitrephorine D)

3D-SDF for NP0351345 (mitrephorine D)

PDB for NP0351345 (mitrephorine D)

3D PDB for NP0351345 (mitrephorine D)

SMILES for NP0351345 (mitrephorine D)

INCHI for NP0351345 (mitrephorine D)

Structure for NP0351345 (mitrephorine D)

3D Structure for NP0351345 (mitrephorine D)