NP-MRD: Showing NP-Card for (–)-17-epi-cryptanoside A (NP0350563)

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Record Information

Version

2.0

Created at

2024-12-23 18:45:15 UTC

Updated at

2024-12-25 00:04:04 UTC

NP-MRD ID

NP0350563

Natural Product DOI

https://doi.org/10.57994/3539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(–)-17-epi-cryptanoside A

Description

Based on a literature review very few articles have been published on (–)-17-epi-cryptanoside A.

Structure

MOL SDF PDB SMILES InChI

  Mrv2104 03222318542D          

 42 48  0  0  1  0            999 V2000
    0.8218   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8106   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1493   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -4.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -3.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -4.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7423   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3665   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4301   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0544   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3983   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301   -2.7612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7423   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -3.5371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1817   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377   -3.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5574   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -4.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3377   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9938   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -3.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0574   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 13  1  1  0  0  0
 14  3  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 15  1  1  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
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 27 25  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 18  1  0  0  0  0
 35 36  1  1  0  0  0
 37 35  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

  Mrv2104 03222318542D          

 42 48  0  0  1  0            999 V2000
    0.8218   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8106   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1493   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -4.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -3.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -4.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7423   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3665   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4301   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0544   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3983   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301   -2.7612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7423   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -3.5371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1817   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377   -3.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5574   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -4.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3377   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9938   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -3.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0574   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 13  1  1  0  0  0
 14  3  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 15  1  1  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
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 27 25  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 18  1  0  0  0  0
 35 36  1  1  0  0  0
 37 35  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@H]3O[C@]33[C@]([H])([C@H](O)C(=O)[C@]4(C)[C@@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-25,32-33,35H,5-8,10-13H2,1-4H3/t14-,16-,17-,18-,19-,20-,22-,23-,24-,25+,27-,28-,29+,30-/m0/s1

> <INCHI_KEY>
HGZQTHMHTBGLMG-NDFJBICLSA-N

> <FORMULA>
C30H42O10

> <MOLECULAR_WEIGHT>
562.656

> <EXACT_MASS>
562.277797552

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.08212206483158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5S,7S,10S,11S,12S,14R,15S,18R)-12,18-dihydroxy-7-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-10,14-dimethyl-15-(5-oxo-2,5-dihydrofuran-3-yl)-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadecan-13-one

> <JCHEM_LOGP>
1.4738085799999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.618789638176871

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.788740150516357

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5794955830235

> <JCHEM_POLAR_SURFACE_AREA>
144.28000000000003

> <JCHEM_REFRACTIVITY>
139.06280000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S,7S,10S,11S,12S,14R,15S,18R)-12,18-dihydroxy-7-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadecan-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAR-23         0                                  
HETATM    1  C   UNK     0       1.534  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.206  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.729  -3.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.513  -2.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.239  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667  -4.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.279  -5.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.149  -7.342   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.125  -8.206   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.818  -5.813   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.341  -7.261   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.820  -7.689   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.618  -1.713   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.245  -2.978   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.252  -1.800   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.768  -1.529   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.284  -1.258   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.277  -2.436   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       8.270  -3.613   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       8.793  -2.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.786  -3.342   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.302  -3.071   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.294  -4.248   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.810  -3.977   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.803  -5.154   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.319  -4.883   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.280  -6.603   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.272  -7.780   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.764  -6.874   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.241  -8.322   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.725  -8.593   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.771  -5.696   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.262  -4.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.746  -5.061   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.754  -3.884   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.230  -5.332   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.238  -4.155   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       3.722  -4.426   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       4.714  -5.603   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.707  -6.781   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.198  -5.874   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.675  -7.323   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   41                                             
CONECT    3    2    4   13   14                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    7   11                                                       
CONECT   11   10    9   12                                                  
CONECT   12   11                                                            
CONECT   13    3                                                            
CONECT   14    3   15   16   37                                             
CONECT   15   14   16                                                       
CONECT   16   14   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   35                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   23                                                       
CONECT   33   21   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   18   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   14   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    2   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₁₀

Average Mass

562.6560 Da

Monoisotopic Mass

562.27780 Da

IUPAC Name

(1R,3S,5S,7S,10S,11S,12S,14R,15S,18R)-12,18-dihydroxy-7-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-10,14-dimethyl-15-(5-oxo-2,5-dihydrofuran-3-yl)-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadecan-13-one

Traditional Name

(1R,3S,5S,7S,10S,11S,12S,14R,15S,18R)-12,18-dihydroxy-7-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadecan-13-one

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@H]3O[C@]33[C@]([H])([C@H](O)C(=O)[C@]4(C)[C@@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1

InChI Identifier

InChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-25,32-33,35H,5-8,10-13H2,1-4H3/t14-,16-,17-,18-,19-,20-,22-,23-,24-,25+,27-,28-,29+,30-/m0/s1

InChI Key

HGZQTHMHTBGLMG-NDFJBICLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	ren_yulin@yahoo.com	Not Available	Not Available	2024-12-23	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	ren_yulin@yahoo.com	Not Available	Not Available	2024-12-23	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	ren_yulin@yahoo.com	Not Available	Not Available	2024-12-23	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	ren_yulin@yahoo.com	Not Available	Not Available	2024-12-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	ren_yulin@yahoo.com	Not Available	Not Available	2024-12-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	ren_yulin@yahoo.com	Not Available	Not Available	2024-12-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CDCl3, experimental)	ren_yulin@yahoo.com	Not Available	Not Available	2024-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)	ren_yulin@yahoo.com	Not Available	Not Available	2024-12-23	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
dubia		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	1.47	ChemAxon
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	139.06 m³·mol⁻¹	ChemAxon
Polarizability	59.08 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

Not Available

Showing NP-Card for (–)-17-epi-cryptanoside A (NP0350563)

MOL for NP0350563 ((–)-17-epi-cryptanoside A)

3D MOL for NP0350563 ((–)-17-epi-cryptanoside A)

3D SDF for NP0350563 ((–)-17-epi-cryptanoside A)

3D-SDF for NP0350563 ((–)-17-epi-cryptanoside A)

PDB for NP0350563 ((–)-17-epi-cryptanoside A)

3D PDB for NP0350563 ((–)-17-epi-cryptanoside A)

SMILES for NP0350563 ((–)-17-epi-cryptanoside A)

INCHI for NP0350563 ((–)-17-epi-cryptanoside A)

Structure for NP0350563 ((–)-17-epi-cryptanoside A)

3D Structure for NP0350563 ((–)-17-epi-cryptanoside A)