Np mrd loader

Showing NP-Card for rogersonins D (NP0333360)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-06-04 17:26:50 UTC
Updated at2025-06-11 00:41:05 UTC
NP-MRD IDNP0333360
Natural Product DOIhttps://doi.org/10.57994/2728
Secondary Accession NumbersNone
Natural Product Identification
Common Namerogersonins D
DescriptionRogersonins D belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on rogersonins D.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333360 (rogersonins D)


  Mrv2104 02162320022D          

 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
    5.9922   -1.6697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4250   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -2.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5850   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -4.0420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0515   -4.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891   -3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563   -4.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -0.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947   -1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619   -2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267   -2.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3243   -3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939   -3.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -4.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -1.8853    0.0000 O   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
    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
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 22  2  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 30  2  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
  8 32  1  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 NP0333360 (rogersonins D)

Download
3D SDF for NP0333360 (rogersonins D)

  Mrv2104 02162320022D          

 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
    5.9922   -1.6697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4250   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -2.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5850   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -4.0420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0515   -4.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891   -3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563   -4.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -0.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947   -1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619   -2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267   -2.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3243   -3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939   -3.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -4.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -1.8853    0.0000 O   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
    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
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 22  2  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 30  2  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
  8 32  1  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>
NP0333360

> <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(C=N3)[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)38-16-35-31-30(32(38)36-29)37(15-34-31)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>
TYSOSSGVRXMDJS-NRSAHVMCSA-N

> <FORMULA>
C33H39N5O11

> <MOLECULAR_WEIGHT>
681.699

> <EXACT_MASS>
681.264607096

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.10824167300896

> <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),19,23-hexaen-21-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-9-ene-2,5,8-trione

> <JCHEM_LOGP>
1.4521456416666658

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.128976021963018

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.527586673453929

> <JCHEM_PKA_STRONGEST_BASIC>
4.242346763462325

> <JCHEM_POLAR_SURFACE_AREA>
210.73999999999998

> <JCHEM_REFRACTIVITY>
173.1392

> <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),19,23-hexaen-21-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-9-ene-2,5,8-trione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333360 (rogersonins D)
Download
PDB for NP0333360 (rogersonins D)
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      11.186  -3.117   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.127  -1.998   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.629  -2.356   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.190  -3.832   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.692  -4.190   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.249  -4.951   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.810  -6.427   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.868  -7.545   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.429  -9.021   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.366  -7.187   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.425  -8.305   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.859  -1.125   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.683  -2.759   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.742  -3.877   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.303  -5.353   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.805  -5.711   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.362  -6.472   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.923  -7.948   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.982  -9.066   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      15.240  -3.519   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.077  -1.128   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      13.038   0.411   0.000  0.00  0.00           N+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   32                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   28                                                       
CONECT   22   12                                                            
CONECT   23   11   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   21   29                                                  
CONECT   29   28                                                            
CONECT   30   24                                                            
CONECT   31   10   32                                                       
CONECT   32   31    8                                                       
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

Download
3D PDB for NP0333360 (rogersonins D)
Download
SMILES for NP0333360 (rogersonins D)
C[C@H]1CC[C@H](O)\C=C\C(=O)O[C@@H](C)C2=C(CC(=O)O1)N1C=NC3=C(N(C=N3)[C@@H]3CC(=O)[C@H](C)OC(=O)\C=C\[C@@H](O)CC[C@H](C)OC3=O)C1=N2
Download
INCHI for NP0333360 (rogersonins D)
InChI=1S/C33H39N5O11/c1-17-5-7-21(39)10-12-27(43)49-20(4)29-23(14-28(44)46-17)38-16-35-31-30(32(38)36-29)37(15-34-31)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
Download
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),19,23-hexaen-21-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),19,23-hexaen-21-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(C=N3)[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)38-16-35-31-30(32(38)36-29)37(15-34-31)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 KeyTYSOSSGVRXMDJS-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
DescriptionThis compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassTetracarboxylic acids and derivatives  
Direct ParentTetracarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
    • 

  • Alpha-amino acid ester
    • 

  • Alpha-amino acid or derivatives
    • 

  • Imidazopyrimidine
    • 

  • Gamma-keto acid
    • 

  • Alpha-acyloxy ketone
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Pyrimidine
    • 

  • N-substituted imidazole
    • 

  • Keto acid
    • 

  • 1,6-dihydropyrimidine
    • 

  • Hydropyrimidine
    • 

  • Heteroaromatic compound
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Azole
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Formamidine
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidamide
    • 

  • Amidine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP1.45ChemAxon
pKa (Strongest Acidic)14.53ChemAxon
pKa (Strongest Basic)4.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area210.74 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity173.14 m³·mol⁻¹ChemAxon
Polarizability68.11 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. DOI: 10.1021/acs.jnatprod.4c00266
  2. PMID: 38887968