NP-MRD: Showing NP-Card for Vernomigeodiin C (NP0351082)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-05-28 14:55:35 UTC

Updated at

2025-12-23 08:35:07 UTC

NP-MRD ID

NP0351082

Natural Product DOI

https://doi.org/10.57994/4071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vernomigeodiin C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03102317192D          

 48 53  0  0  1  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7912   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -4.3963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0816   -5.2209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0548   -6.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -6.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -6.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -5.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -4.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -3.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  1  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  1  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 22  1  6  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  1  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 31 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END


  Mrv2104 03102317192D          

 48 53  0  0  1  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7912   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -4.3963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0816   -5.2209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0548   -6.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -6.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -6.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -5.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -4.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -3.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  1  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  1  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 22  1  6  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  1  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 31 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@H](O)[C@H]([C@H]3C[C@H](OC3=O)[C@@](O)(C(C)C)C(C)=O)[C@@]1(C)CC=C1C2=CC[C@@]2([H])C[C@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O11/c1-16(2)35(43,17(3)37)26-13-21(31(42)46-26)27-24(38)14-23-20-7-6-18-12-19(8-10-33(18,4)22(20)9-11-34(23,27)5)44-32-30(41)29(40)28(39)25(15-36)45-32/h7,9,16,18-19,21,23-30,32,36,38-41,43H,6,8,10-15H2,1-5H3/t18-,19-,21+,23-,24+,25+,26-,27-,28+,29-,30+,32+,33-,34-,35+/m0/s1

> <INCHI_KEY>
OPVLNYVNNHOZFZ-SEOKNQLTSA-N

> <FORMULA>
C35H52O11

> <MOLECULAR_WEIGHT>
648.79

> <EXACT_MASS>
648.350962494

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.44008502805815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S)-3-[(1R,2R,3aR,5aS,7S,9aS,11aS)-2-hydroxy-9a,11a-dimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-5-[(3S)-3-hydroxy-2-methyl-4-oxopentan-3-yl]oxolan-2-one

> <JCHEM_LOGP>
0.8799932243333319

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.383207408863843

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.775173386684662

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8507575656523922

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
166.3009

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S)-3-[(1R,2R,3aR,5aS,7S,9aS,11aS)-2-hydroxy-9a,11a-dimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,11H-cyclopenta[a]phenanthren-1-yl]-5-[(3S)-3-hydroxy-2-methyl-4-oxopentan-3-yl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-23         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.210  -7.342   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.936  -8.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.886  -9.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.836 -11.285   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.478 -12.011   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.144 -12.098   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.425  -9.796   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.346  -9.696   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.533 -11.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.620  -8.338   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.720  -7.261   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.243  -5.813   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.379  -4.538   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      13.330  -3.613   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.394  -2.529   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.301  -8.322   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.785  -8.593   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   48                                             
CONECT    3    2    4   22   23                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2    8                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   15   16                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   10   20                                                       
CONECT   20   19    8   21                                                  
CONECT   21   20                                                            
CONECT   22    3                                                            
CONECT   23    3   24   46                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   44                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   31                                                       
CONECT   42   29   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   26   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   23   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47    2                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₁₁

Average Mass

648.7900 Da

Monoisotopic Mass

648.35096 Da

IUPAC Name

(3R,5S)-3-[(1R,2R,3aR,5aS,7S,9aS,11aS)-2-hydroxy-9a,11a-dimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-5-[(3S)-3-hydroxy-2-methyl-4-oxopentan-3-yl]oxolan-2-one

Traditional Name

(3R,5S)-3-[(1R,2R,3aR,5aS,7S,9aS,11aS)-2-hydroxy-9a,11a-dimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,11H-cyclopenta[a]phenanthren-1-yl]-5-[(3S)-3-hydroxy-2-methyl-4-oxopentan-3-yl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@H](O)[C@H]([C@H]3C[C@H](OC3=O)[C@@](O)(C(C)C)C(C)=O)[C@@]1(C)CC=C1C2=CC[C@@]2([H])C[C@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H52O11/c1-16(2)35(43,17(3)37)26-13-21(31(42)46-26)27-24(38)14-23-20-7-6-18-12-19(8-10-33(18,4)22(20)9-11-34(23,27)5)44-32-30(41)29(40)28(39)25(15-36)45-32/h7,9,16,18-19,21,23-30,32,36,38-41,43H,6,8,10-15H2,1-5H3/t18-,19-,21+,23-,24+,25+,26-,27-,28+,29-,30+,32+,33-,34-,35+/m0/s1

InChI Key

OPVLNYVNNHOZFZ-SEOKNQLTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	University of Szeged	Judit Hohmann	2025-05-28	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	[email protected]	University of Szeged	Judit Hohmann	2025-05-28	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	University of Szeged	Judit Hohmann	2025-05-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	[email protected]	University of Szeged	Judit Hohmann	2025-05-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	[email protected]	University of Szeged	Judit Hohmann	2025-05-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	[email protected]	University of Szeged	Judit Hohmann	2025-05-28	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
Vernoniastrum migeodii		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	0.88	ChemAxon
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	166.3 m³·mol⁻¹	ChemAxon
Polarizability	71.44 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

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 Vernomigeodiin C (NP0351082)

MOL for NP0351082 (Vernomigeodiin C)

3D MOL for NP0351082 (Vernomigeodiin C)

3D SDF for NP0351082 (Vernomigeodiin C)

3D-SDF for NP0351082 (Vernomigeodiin C)

PDB for NP0351082 (Vernomigeodiin C)

3D PDB for NP0351082 (Vernomigeodiin C)

SMILES for NP0351082 (Vernomigeodiin C)

INCHI for NP0351082 (Vernomigeodiin C)

Structure for NP0351082 (Vernomigeodiin C)

3D Structure for NP0351082 (Vernomigeodiin C)