Np mrd loader

Showing NP-Card for chikusetsusaponin FT1 (NP0041359)

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Record Information
Version2.0
Created at2021-06-20 23:17:31 UTC
Updated at2021-06-30 00:15:49 UTC
NP-MRD IDNP0041359
Secondary Accession NumbersNone
Natural Product Identification
Common Namechikusetsusaponin FT1
Provided ByJEOL DatabaseJEOL Logo
Description chikusetsusaponin FT1 is found in Panax japonicus. chikusetsusaponin FT1 was first documented in 2012 (Yoshizaki, K., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0041359 (chikusetsusaponin FT1)


  Mrv1652306212101173D          

122127  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0041359 (chikusetsusaponin FT1)

     RDKit          3D

122127  0  0  0  0  0  0  0  0999 V2000
   -0.7853    1.0160    6.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.8358    5.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    1.4730    4.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    0.1650    4.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.0988    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -1.5953    2.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -2.0654    0.9948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3743   -3.6084    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0041359 (chikusetsusaponin FT1)


  Mrv1652306212101173D          

122127  0  0  0  0            999 V2000
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   -0.0502    0.5574    7.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    0.5579    6.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5634    4.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    1.2074    3.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    1.1662    5.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -0.2298    4.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    0.4592    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    0.2909    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -1.9116    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -2.1418    3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360   -4.0109    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -3.9276    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -4.0879    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -2.9324    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -3.2597    3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -1.0902    5.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -2.7488    5.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -2.9258    7.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -0.4981    6.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    0.6186    7.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -0.4855    9.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687   -1.7016    9.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.5530    9.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157   -4.1708    9.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -3.1809    7.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -4.9648    7.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -0.3003    3.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.9807    4.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -2.3653    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811   -0.6373    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    0.0395    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -0.7247   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -2.1091    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -3.3613   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -2.6498   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072   -1.5020   -2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6351    0.9335   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0041359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C(=O)C([H])([H])[C@@]3([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21,23-36,43-50H,9,11-19H2,1-8H3/t21-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36+,38-,39-,40-,41+/m1/s1

> <INCHI_KEY>
GYYCSPPRBRIIDW-NSTMYWKNSA-N

> <FORMULA>
C41H68O13

> <MOLECULAR_WEIGHT>
768.982

> <EXACT_MASS>
768.46599225

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.56463739956844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8S,10R,11R,14R,15S)-5,8-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.6973509123333312

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.458891412751445

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.926684038593407

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8454547947885738

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
196.7673000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8S,10R,11R,14R,15S)-5,8-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0041359 (chikusetsusaponin FT1)

     RDKit          3D

122127  0  0  0  0  0  0  0  0999 V2000
   -0.7853    1.0160    6.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    0.8358    5.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    1.4730    4.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    0.1650    4.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.0988    2.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -1.5953    2.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -2.0654    0.9948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3743   -3.6084    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -1.4224    0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -1.8895    1.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8624   -1.7789    2.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -2.2091    3.3680 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7543   -2.1212    4.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -2.5549    5.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -2.4358    7.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5431   -1.0663    7.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -0.4455    7.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931   -1.0675    8.9071 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9112   -1.0240    8.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452   -2.5184    9.1255 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606   -3.2258    9.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -3.1846    7.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4763   -4.5703    7.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -1.3382    2.9661 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4704   -1.7930    3.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -1.3753    1.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4318   -0.4581    1.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -1.0247    0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3062   -1.2296   -0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -1.7085   -0.1536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2467   -2.4142   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -1.4356   -2.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -0.0418   -2.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2619    0.0800   -2.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -0.1889   -0.5266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0720    0.2508   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658   -0.2976    0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    1.4923   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0041359 (chikusetsusaponin FT1)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.785   1.016   6.475  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.365   0.836   5.039  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.955   1.473   4.703  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.154   0.165   4.176  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.921  -0.099   2.710  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.035  -1.595   2.389  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.507  -2.065   0.995  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.374  -3.608   1.056  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.730  -1.422   0.663  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.941  -1.890   1.267  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.862  -1.779   2.686  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.039  -2.209   3.368  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.754  -2.121   4.875  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.892  -2.555   5.626  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.663  -2.436   7.038  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.543  -1.066   7.431  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.801  -0.446   7.689  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.493  -1.067   8.907  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.911  -1.024   8.706  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.045  -2.518   9.126  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.061  -3.226   9.857  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.800  -3.185   7.775  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.476  -4.570   7.981  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.239  -1.338   2.966  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.470  -1.793   3.540  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.402  -1.375   1.447  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.432  -0.458   1.040  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.102  -1.025   0.726  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.306  -1.230  -0.683  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.519  -1.708  -0.154  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.247  -2.414  -1.495  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.718  -1.436  -2.561  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.293  -0.042  -2.037  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.262   0.080  -2.146  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.654  -0.189  -0.527  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.072   0.251  -0.214  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.766  -0.298   0.646  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.575   1.492  -0.875  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.497   1.413  -2.412  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.214   2.692  -3.084  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.444   2.396  -4.592  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.634   2.922  -2.475  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.329   4.190  -2.964  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.480   5.426  -2.695  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.171   6.565  -3.209  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.031   5.353  -3.273  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.277   6.581  -2.687  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.034   5.559  -4.803  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.352   3.988  -2.812  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.880   3.768  -3.251  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.044   4.857  -2.864  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.235   2.511  -2.636  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.994   1.173  -2.852  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.886   0.808  -4.363  0.00  0.00           C+0
HETATM   55  H   UNK     0      -0.861   2.081   6.717  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.050   0.557   7.145  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.757   0.558   6.686  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.865   2.563   4.747  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.332   1.207   3.714  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.718   1.166   5.426  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.102  -0.230   4.546  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.689   0.459   2.170  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.043   0.291   2.380  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.081  -1.912   2.504  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.492  -2.142   3.171  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.136  -4.011   0.176  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.219  -3.928   1.921  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.356  -4.088   1.142  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.107  -2.932   0.973  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.248  -3.260   3.125  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.497  -1.090   5.139  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.888  -2.749   5.118  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.709  -2.926   7.271  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.427  -0.498   6.790  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.620   0.619   7.876  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.283  -0.486   9.811  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.269  -1.702   9.320  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.129  -2.553   9.728  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.816  -4.171   9.775  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.724  -3.181   7.182  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.376  -4.965   7.095  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.092  -0.300   3.290  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.289  -1.981   4.484  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.752  -2.365   1.127  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.181  -0.637   1.645  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.868   0.040   0.856  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.117  -0.725  -0.895  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.488  -2.109   0.172  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.793  -3.361  -1.568  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.187  -2.650  -1.632  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.807  -1.502  -2.664  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.271  -1.689  -3.528  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.790  -0.794  -1.764  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.598   0.197  -3.180  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.635   0.934  -1.570  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.995   0.448   0.070  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.613   1.574  -0.543  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.028   2.340  -0.455  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.073   0.525  -2.708  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.589   1.325  -4.769  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.346   2.858  -4.996  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.631   2.749  -5.226  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.578   3.034  -1.389  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.273   2.053  -2.672  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.287   4.294  -2.437  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.609   4.135  -4.020  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.414   5.564  -1.607  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.041   6.605  -2.776  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.865   7.501  -2.785  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.335   6.776  -3.208  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.065   6.446  -1.620  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.040   5.405  -5.233  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.331   6.583  -5.063  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.735   4.903  -5.319  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.306   4.097  -1.718  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.815   3.717  -4.340  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.074   4.940  -1.896  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.222   2.446  -3.055  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.080   2.681  -1.562  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.645   0.074  -4.653  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.969   1.666  -5.028  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.913   0.377  -4.616  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   58   59   60                                             
CONECT    4    5    2   61                                                  
CONECT    5    6    4   62   63                                             
CONECT    6    7    5   64   65                                             
CONECT    7   30    8    6    9                                             
CONECT    8    7   66   67   68                                             
CONECT    9    7   10                                                       
CONECT   10   28   11    9   69                                             
CONECT   11   12   10                                                       
CONECT   12   24   11   13   70                                             
CONECT   13   14   12   71   72                                             
CONECT   14   13   15                                                       
CONECT   15   16   22   14   73                                             
CONECT   16   17   15                                                       
CONECT   17   16   18   74   75                                             
CONECT   18   19   20   17   76                                             
CONECT   19   18   77                                                       
CONECT   20   21   22   18   78                                             
CONECT   21   20   79                                                       
CONECT   22   23   15   20   80                                             
CONECT   23   22   81                                                       
CONECT   24   26   12   25   82                                             
CONECT   25   24   83                                                       
CONECT   26   28   24   27   84                                             
CONECT   27   26   85                                                       
CONECT   28   10   26   29   86                                             
CONECT   29   28   87                                                       
CONECT   30   35   31    7   88                                             
CONECT   31   32   30   89   90                                             
CONECT   32   33   31   91   92                                             
CONECT   33   32   34   53   35                                             
CONECT   34   33   93   94   95                                             
CONECT   35   30   36   33   96                                             
CONECT   36   37   35   38                                                  
CONECT   37   36                                                            
CONECT   38   39   36   97   98                                             
CONECT   39   40   53   38   99                                             
CONECT   40   39   42   49   41                                             
CONECT   41   40  100  101  102                                             
CONECT   42   40   43  103  104                                             
CONECT   43   44   42  105  106                                             
CONECT   44   46   45   43  107                                             
CONECT   45   44  108                                                       
CONECT   46   44   47   48   49                                             
CONECT   47   46  109  110  111                                             
CONECT   48   46  112  113  114                                             
CONECT   49   50   46   40  115                                             
CONECT   50   49   52   51  116                                             
CONECT   51   50  117                                                       
CONECT   52   50   53  118  119                                             
CONECT   53   54   52   39   33                                             
CONECT   54   53  120  121  122                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69   10                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   15                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   52                                                            
CONECT  120   54                                                            
CONECT  121   54                                                            
CONECT  122   54                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  254    0
END
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3D PDB for NP0041359 (chikusetsusaponin FT1)

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SMILES for NP0041359 (chikusetsusaponin FT1)
[H]O[C@@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C(=O)C([H])([H])[C@@]3([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0041359 (chikusetsusaponin FT1)
InChI=1S/C41H68O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21,23-36,43-50H,9,11-19H2,1-8H3/t21-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36+,38-,39-,40-,41+/m1/s1
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SynonymsNot Available
Chemical FormulaC41H68O13
Average Mass768.9820 Da
Monoisotopic Mass768.46599 Da
IUPAC Name(1S,2R,5S,7R,8S,10R,11R,14R,15S)-5,8-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-one
Traditional Name(1S,2R,5S,7R,8S,10R,11R,14R,15S)-5,8-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-one
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C(=O)C([H])([H])[C@@]3([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
InChI Identifier
InChI=1S/C41H68O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21,23-36,43-50H,9,11-19H2,1-8H3/t21-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36+,38-,39-,40-,41+/m1/s1
InChI KeyGYYCSPPRBRIIDW-NSTMYWKNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Panax JaponicusJEOL database
    • Yoshizaki, K., et al, Chem. Pharm. Bull. 60, 728 (2012)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.9ALOGPS
logP1.7ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.93ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area215.83 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity196.77 m³·mol⁻¹ChemAxon
Polarizability84.56 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Yoshizaki, K., et al. (2012). Yoshizaki, K., et al, Chem. Pharm. Bull. 60, 728 (2012). Chem. Pharm. Bull..