Np mrd loader

Showing NP-Card for rogersonins C (NP0333359)

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Record Information
Version2.0
Created at2024-06-04 17:26:15 UTC
Updated at2025-06-11 00:41:05 UTC
NP-MRD IDNP0333359
Natural Product DOIhttps://doi.org/10.57994/2727
Secondary Accession NumbersNone
Natural Product Identification
Common Namerogersonins C
Description rogersonins C was first documented in 2024 (PMID: 38887968). Based on a literature review very few articles have been published on rogersonins C.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333359 (rogersonins C)


  Mrv2104 02162320012D          

 49 53  0  0  1  0            999 V2000
    2.1752   -0.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    0.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    1.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -0.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398    0.7218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8780    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712    1.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4263    2.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3195    3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1881    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8432    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6050    2.2263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2601    2.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7118    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4737    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986    1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5084   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1635    0.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0567    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254   -0.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5804    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423   -0.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152   -1.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045   -0.7254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9795   -0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -0.8926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9368   -1.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2950    1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    1.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -2.5020    0.0000 O   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
  4  5  1  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  2  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  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 32  2  0  0  0  0
  5 33  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
  4 35  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
  2 48  1  0  0  0  0
 39 49  2  0  0  0  0
M  END
Download

3D MOL for NP0333359 (rogersonins C)

Download
3D SDF for NP0333359 (rogersonins C)

  Mrv2104 02162320012D          

 49 53  0  0  1  0            999 V2000
    2.1752   -0.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    0.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    1.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7259   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -0.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398    0.7218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8780    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712    1.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4263    2.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3195    3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1881    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8432    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6050    2.2263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2601    2.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7118    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4737    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986    1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5084   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1635    0.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0567    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254   -0.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5804    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423   -0.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152   -1.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045   -0.7254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -0.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9795   -0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -0.8926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9368   -1.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2950    1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    1.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -2.5020    0.0000 O   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
  4  5  1  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  2  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  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 32  2  0  0  0  0
  5 33  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
  4 35  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
  2 48  1  0  0  0  0
 39 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@H](O)\C=C\C(=O)O[C@@H](C)C2=C(CC(=O)O1)N1C=NC3=C(N=CN3[C@@H]3CC(=O)[C@H](C)OC(=O)\C=C\[C@@H](O)CC[C@H](C)OC3=O)C1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C33H39N5O11/c1-17-5-7-21(39)10-12-27(43)49-20(4)29-23(14-28(44)46-17)37-16-35-31-30(32(37)36-29)34-15-38(31)24-13-25(41)19(3)48-26(42)11-9-22(40)8-6-18(2)47-33(24)45/h9-12,15-22,24,39-40H,5-8,13-14H2,1-4H3/b11-9+,12-10+/t17-,18-,19-,20-,21-,22-,24?/m0/s1

> <INCHI_KEY>
FIBVRIHMVFWFHB-NRSAHVMCSA-N

> <FORMULA>
C33H39N5O11

> <MOLECULAR_WEIGHT>
681.699

> <EXACT_MASS>
681.264607096

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.27881640619225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9E,11S,14S)-11-hydroxy-3-[(2S,5E,7S,10S)-7-hydroxy-2,10-dimethyl-4,12-dioxo-3,11-dioxa-15,17,19,21,24-pentaazatetracyclo[12.10.0.0^{15,23}.0^{18,22}]tetracosa-1(14),5,16,18(22),20,23-hexaen-19-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-9-ene-2,5,8-trione

> <JCHEM_LOGP>
1.4946031423333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.12872006400214

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.52750105575688

> <JCHEM_PKA_STRONGEST_BASIC>
3.3820010287267723

> <JCHEM_POLAR_SURFACE_AREA>
210.73999999999998

> <JCHEM_REFRACTIVITY>
171.519

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9E,11S,14S)-11-hydroxy-3-[(2S,5E,7S,10S)-7-hydroxy-2,10-dimethyl-4,12-dioxo-3,11-dioxa-15,17,19,21,24-pentaazatetracyclo[12.10.0.0^{15,23}.0^{18,22}]tetracosa-1(14),5,16,18(22),20,23-hexaen-19-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-9-ene-2,5,8-trione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333359 (rogersonins C)
Download
PDB for NP0333359 (rogersonins C)
HEADER    PROTEIN                                 16-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-FEB-23         0                                  
HETATM    1  O   UNK     0       4.060  -0.129   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.343   1.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.795   1.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.965   0.896   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.492   1.095   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.366   2.364   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      10.901   2.241   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.562   0.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.688  -0.418   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      11.625  -1.641   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.077  -1.128   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      13.038   0.411   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      14.261   1.347   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.839   1.938   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.640   3.465   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.862   4.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.663   5.929   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.284   3.811   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.507   4.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.929   4.156   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      19.152   5.092   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.129   2.629   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.551   2.038   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.571   2.812   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.460  -0.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.882  -0.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.105   0.166   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.906   1.693   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.527  -0.425   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.750   0.511   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      21.172  -0.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.082  -2.298   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.153  -0.295   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.035  -1.354   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       6.682  -0.618   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.230  -1.130   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.695  -1.008   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.948  -2.644   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.496  -3.157   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.326  -2.155   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.874  -2.668   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.296  -1.666   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.749  -2.179   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.014  -0.152   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.438   0.360   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.720   1.874   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.551   2.876   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.173   2.387   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.213  -4.670   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   30                                                       
CONECT   24   14                                                            
CONECT   25   13   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   23   31                                                  
CONECT   31   30                                                            
CONECT   32   26                                                            
CONECT   33    5    9   34                                                  
CONECT   34   33   35                                                       
CONECT   35    4   34   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   49                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    2                                                       
CONECT   49   39                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

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3D PDB for NP0333359 (rogersonins C)
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SMILES for NP0333359 (rogersonins C)
C[C@H]1CC[C@H](O)\C=C\C(=O)O[C@@H](C)C2=C(CC(=O)O1)N1C=NC3=C(N=CN3[C@@H]3CC(=O)[C@H](C)OC(=O)\C=C\[C@@H](O)CC[C@H](C)OC3=O)C1=N2
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INCHI for NP0333359 (rogersonins C)
InChI=1S/C33H39N5O11/c1-17-5-7-21(39)10-12-27(43)49-20(4)29-23(14-28(44)46-17)37-16-35-31-30(32(37)36-29)34-15-38(31)24-13-25(41)19(3)48-26(42)11-9-22(40)8-6-18(2)47-33(24)45/h9-12,15-22,24,39-40H,5-8,13-14H2,1-4H3/b11-9+,12-10+/t17-,18-,19-,20-,21-,22-,24?/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC33H39N5O11
Average Mass681.6990 Da
Monoisotopic Mass681.26461 Da
IUPAC Name(3R,6S,9E,11S,14S)-11-hydroxy-3-[(2S,5E,7S,10S)-7-hydroxy-2,10-dimethyl-4,12-dioxo-3,11-dioxa-15,17,19,21,24-pentaazatetracyclo[12.10.0.0^{15,23}.0^{18,22}]tetracosa-1(14),5,16,18(22),20,23-hexaen-19-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-9-ene-2,5,8-trione
Traditional Name(3R,6S,9E,11S,14S)-11-hydroxy-3-[(2S,5E,7S,10S)-7-hydroxy-2,10-dimethyl-4,12-dioxo-3,11-dioxa-15,17,19,21,24-pentaazatetracyclo[12.10.0.0^{15,23}.0^{18,22}]tetracosa-1(14),5,16,18(22),20,23-hexaen-19-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-9-ene-2,5,8-trione
CAS Registry NumberNot Available
SMILES
C[C@H]1CC[C@H](O)\C=C\C(=O)O[C@@H](C)C2=C(CC(=O)O1)N1C=NC3=C(N=CN3[C@@H]3CC(=O)[C@H](C)OC(=O)\C=C\[C@@H](O)CC[C@H](C)OC3=O)C1=N2
InChI Identifier
InChI=1S/C33H39N5O11/c1-17-5-7-21(39)10-12-27(43)49-20(4)29-23(14-28(44)46-17)37-16-35-31-30(32(37)36-29)34-15-38(31)24-13-25(41)19(3)48-26(42)11-9-22(40)8-6-18(2)47-33(24)45/h9-12,15-22,24,39-40H,5-8,13-14H2,1-4H3/b11-9+,12-10+/t17-,18-,19-,20-,21-,22-,24?/m0/s1
InChI KeyFIBVRIHMVFWFHB-NRSAHVMCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, C3D6O, experimental)zyqci@163.comBeijing Institute of Pharmacology & Toxicologyyang2024-06-04View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Clonostachys rogersoniana
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.49ChemAxon
pKa (Strongest Acidic)14.53ChemAxon
pKa (Strongest Basic)3.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area210.74 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity171.52 m³·mol⁻¹ChemAxon
Polarizability68.28 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hou X, Wang R, Zhang C, Xu Y, Zhu S, Zhang Y, Liu X, Che Y: Rogersonins C-F, 9H-Imidazo[2,1-i]purine-Incorporating Adenine-Polyketide Hybrids from an Ophiocordyceps-Associated Clonostachys rogersoniana. J Nat Prod. 2024 Jun 28;87(6):1618-1627. doi: 10.1021/acs.jnatprod.4c00266. Epub  2024 Jun 18. [PubMed:38887968  ] 
  2. DOI: 10.1021/acs.jnatprod.4c00266
  3. PMID: 38887968