NP-MRD: Showing NP-Card for Kidjoranin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside (NP0331636)

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Record Information

Version

1.0

Created at

2023-05-18 04:04:47 UTC

Updated at

2024-05-13 01:10:56 UTC

NP-MRD ID

NP0331636

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kidjoranin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305182306042D          

 57 63  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  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3074   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -3.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6744   -0.8310    0.0000 O   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  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  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  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
   10.6125   -4.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1443   -5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004   -5.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -5.8649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519   -6.4956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7716   -7.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -6.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3959   -6.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2080   -6.8359    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   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  1  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -5.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -6.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -7.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -8.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868   -8.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550   -7.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  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
  7  9  2  0  0  0  0
  6 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 20 39  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 48 57  2  0  0  0  0
M  END


  Mrv1652305182306042D          

 57 63  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  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3074   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -3.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6744   -0.8310    0.0000 O   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  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  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  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
   10.6125   -4.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1443   -5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004   -5.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -5.8649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519   -6.4956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7716   -7.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -6.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3959   -6.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2080   -6.8359    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   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  1  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -5.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -6.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -7.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -8.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868   -8.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550   -7.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  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
  7  9  2  0  0  0  0
  6 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
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 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  6  0  0  0
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 24 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 20 39  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 48 57  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@H]2CC[C@]3(C)C4C[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)C(C)=O)O[C@@H](C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H62O13/c1-25-38(47)31(51-6)22-37(53-25)57-39-26(2)54-36(23-32(39)52-7)55-30-16-17-40(4)29(21-30)15-18-43(49)33(40)24-34(56-35(46)14-13-28-11-9-8-10-12-28)41(5)42(48,27(3)45)19-20-44(41,43)50/h8-15,25-26,30-34,36-39,47-50H,16-24H2,1-7H3/b14-13+/t25-,26+,30-,31-,32-,33?,34+,36-,37-,38+,39+,40-,41+,42+,43-,44+/m0/s1

> <INCHI_KEY>
LDOSJSVSRRNOHL-SEZLDVICSA-N

> <FORMULA>
C44H62O13

> <MOLECULAR_WEIGHT>
798.967

> <EXACT_MASS>
798.419042056

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
86.6721421247216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,10S,11R,14S,15S,16R)-14-acetyl-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
4.1919524159999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.94118649448102

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.331715862470563

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5080226034341653

> <JCHEM_POLAR_SURFACE_AREA>
179.67

> <JCHEM_REFRACTIVITY>
207.28529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,10S,11R,14S,15S,16R)-14-acetyl-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAY-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  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.307  -5.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.081  -4.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.112  -6.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.501  -6.170   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.725  -1.551   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.810  -9.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.803 -10.406   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.294  -9.499   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.771 -10.948   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.255 -11.219   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.764 -12.125   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.240 -13.574   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.280 -11.854   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.272 -13.031   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      22.788 -12.760   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.785  -8.593   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.729  -8.500   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.206  -9.949   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.198 -11.126   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.675 -12.574   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.668 -13.752   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.145 -15.200   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.629 -15.471   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.636 -14.294   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.159 -12.845   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.245  -8.229   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   46                                             
CONECT    3    2    4   11   12                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7   10                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
CONECT   11    3                                                            
CONECT   12    3   13   14   44                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   42                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   40                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   33                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   27   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   24   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   20                                                       
CONECT   40   18   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   16   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   12   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45    2   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51                                                       
CONECT   57   48                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₂O₁₃

Average Mass

798.9670 Da

Monoisotopic Mass

798.41904 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@H]2CC[C@]3(C)C4C[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)C(C)=O)O[C@@H](C)[C@H]1O

InChI Identifier

InChI=1S/C44H62O13/c1-25-38(47)31(51-6)22-37(53-25)57-39-26(2)54-36(23-32(39)52-7)55-30-16-17-40(4)29(21-30)15-18-43(49)33(40)24-34(56-35(46)14-13-28-11-9-8-10-12-28)41(5)42(48,27(3)45)19-20-44(41,43)50/h8-15,25-26,30-34,36-39,47-50H,16-24H2,1-7H3/b14-13+/t25-,26+,30-,31-,32-,33?,34+,36-,37-,38+,39+,40-,41+,42+,43-,44+/m0/s1

InChI Key

LDOSJSVSRRNOHL-SEZLDVICSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C5D5N, experimental)	1458407846@qq.com	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C5D5N, experimental)	1458407846@qq.com	Not Available	Not Available	2024-05-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.132470802, C5D5deposition_typeN, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
auriculatum		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

External Links

Not Available

References

General References

Hu B, Zhang CS, Hu YL, Cheng HY, Liu T, Liu Y, Xu TQ, Shu Q, Zhou GX: Two new pregnane glycosides from the root of Cynanchum auriculatum. J Asian Nat Prod Res. 2023 Dec;25(12):1184-1190. doi: 10.1080/10286020.2023.2211550. Epub 2023 May 13. [PubMed:37178131 ]

Showing NP-Card for Kidjoranin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside (NP0331636)

MOL for NP0331636 (Kidjoranin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D MOL for NP0331636 (Kidjoranin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D SDF for NP0331636 (Kidjoranin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D-SDF for NP0331636 (Kidjoranin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

PDB for NP0331636 (Kidjoranin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D PDB for NP0331636 (Kidjoranin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

SMILES for NP0331636 (Kidjoranin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

INCHI for NP0331636 (Kidjoranin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

Structure for NP0331636 (Kidjoranin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)

3D Structure for NP0331636 (Kidjoranin 3-O-α-L-diginopyranosyl-(1→4)-β-D-cymaropyranoside)