Np mrd loader

Showing NP-Card for Rotundifolioside B (NP0026179)

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Record Information
Version2.0
Created at2021-06-19 18:06:28 UTC
Updated at2021-06-29 23:51:34 UTC
NP-MRD IDNP0026179
Secondary Accession NumbersNone
Natural Product Identification
Common NameRotundifolioside B
Provided ByJEOL DatabaseJEOL Logo
Description Rotundifolioside B is found in Bupleurum rotundifolium. Rotundifolioside B was first documented in 2003 (Fujioka, T., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0026179 (Rotundifolioside B)


  Mrv1652306192120063D          

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M  END
Download

3D MOL for NP0026179 (Rotundifolioside B)

     RDKit          3D

142149  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0026179 (Rotundifolioside B)


  Mrv1652306192120063D          

142149  0  0  0  0            999 V2000
   -2.8789    1.1924   -7.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0026179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])[C@]([H])(O[H])C([H])=C4[C@]6([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[C@]2([H])OC([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/C47H78O17/c1-20-9-14-47(19-49)28(52)16-46(8)23(30(47)21(20)2)15-24(50)39-44(6)12-11-29(43(4,5)27(44)10-13-45(39,46)7)62-41-37(34(56)31(53)22(3)60-41)64-42-38(35(57)33(55)26(17-48)61-42)63-40-36(58)32(54)25(51)18-59-40/h15,20-22,24-42,48-58H,9-14,16-19H2,1-8H3/t20-,21+,22-,24-,25-,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,44+,45-,46-,47+/m1/s1

> <INCHI_KEY>
DVWGWTHVNBZXHK-GUEJIXGFSA-N

> <FORMULA>
C47H78O17

> <MOLECULAR_WEIGHT>
915.124

> <EXACT_MASS>
914.523901052

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.80734990107074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aS,11R,12S,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.09041122166666737

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.537938438170094

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.025824790571303

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810838020447203

> <JCHEM_POLAR_SURFACE_AREA>
277.90999999999997

> <JCHEM_REFRACTIVITY>
226.44320000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aS,11R,12S,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0026179 (Rotundifolioside B)

     RDKit          3D

142149  0  0  0  0  0  0  0  0999 V2000
   -2.8789    1.1924   -7.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739    1.4634   -6.9452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0931    0.3274   -6.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3273   -0.2247   -4.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -1.2912   -5.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -1.9449   -4.0866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3359   -1.9876   -4.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -1.2129   -2.7181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8215   -1.9856   -1.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3972   -3.3990   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -2.1711   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -2.6052   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -1.6804    0.4125 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3257   -2.1860    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   -2.0423    1.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2412   -3.1935    0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   -3.1253    0.4117 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0469   -4.3355   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960   -3.1112    1.7578 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8054   -2.9662    1.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -1.9547    2.6262 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3791   -0.7192    2.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.9385    2.7182 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9787   -0.6953    3.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.7998    4.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4722   -1.2963    4.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -1.3526    6.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2991   -1.9384    6.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -1.9739    7.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    0.0424    7.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9464    0.0186    8.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    0.6307    6.7950 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6262    1.9737    7.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    0.6154    5.3182 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3715    0.9618    5.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    2.3208    4.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1629    2.3377    3.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    2.1381    3.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    3.2785    4.2187 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8012    4.2393    3.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    3.9955    5.2207 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2219    4.6724    6.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    2.9920    5.8981 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7121    3.6820    6.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -1.4766    0.9368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4364   -2.7151    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -0.3219    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -1.0558   -0.2664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3071   -0.7178    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885    0.0787   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -0.6342   -2.3636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0734   -1.7908   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    0.4182   -3.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6064    1.6987   -3.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746    0.8556   -3.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6696    1.5295   -4.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1622    2.8511   -4.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796    0.7009   -5.8198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4032   -0.6108   -5.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4922   -1.4069   -6.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197    1.5249   -6.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5481    1.2917   -8.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687    1.7067   -8.3194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9214    3.1731   -8.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    0.2443   -7.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    1.1569   -6.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    1.9844   -7.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374    2.3927   -6.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409   -0.5085   -6.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678   -1.7361   -6.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -2.9755   -3.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -2.4487   -5.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573   -0.3390   -2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -4.0970   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7858   -3.8731   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -1.2296   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4077   -3.6409   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -2.6150   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.6947    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -1.1324    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884   -2.2263   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -5.2690    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146   -4.3314   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -4.3454   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180   -4.0547    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460   -2.0076    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   -2.0078    3.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    0.0011    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -2.7922    3.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -1.4834    5.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972   -2.0332    6.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -2.9558    6.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0026179 (Rotundifolioside B)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.879   1.192  -7.178  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.374   1.463  -6.945  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.093   0.327  -6.149  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.327  -0.225  -4.930  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.521  -1.291  -5.114  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.646  -1.945  -4.087  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.336  -1.988  -4.644  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.602  -1.213  -2.718  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.821  -1.986  -1.537  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.397  -3.399  -1.270  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.327  -2.171  -1.937  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.598  -2.605  -0.801  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.526  -1.680   0.413  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.326  -2.186   1.489  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.739  -2.042   1.310  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.241  -3.193   0.630  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.653  -3.125   0.412  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.047  -4.335  -0.429  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.396  -3.111   1.758  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.805  -2.966   1.563  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.894  -1.955   2.626  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.379  -0.719   2.057  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.364  -1.938   2.718  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.979  -0.695   3.330  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.785  -0.800   4.743  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.472  -1.296   4.978  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.117  -1.353   6.359  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.299  -1.938   6.450  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.749  -1.974   7.803  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.190   0.042   7.002  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.946   0.019   8.413  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.587   0.631   6.795  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.626   1.974   7.317  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.978   0.615   5.318  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.372   0.962   5.205  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.597   2.321   4.826  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.163   2.338   3.512  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.581   2.138   3.506  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.319   3.279   4.219  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.801   4.239   3.269  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.412   3.995   5.221  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.222   4.672   6.194  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.489   2.992   5.898  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.712   3.682   6.894  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.933  -1.477   0.937  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.436  -2.715   1.708  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.878  -0.322   1.980  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.855  -1.056  -0.266  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.307  -0.718   0.126  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.989   0.079  -0.985  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.032  -0.634  -2.364  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.073  -1.791  -2.251  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.491   0.418  -3.543  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.606   1.699  -3.519  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.975   0.856  -3.315  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.670   1.530  -4.503  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.162   2.851  -4.668  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.580   0.701  -5.820  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.403  -0.611  -5.615  0.00  0.00           C+0
HETATM   60  O   UNK     0      -7.492  -1.407  -6.792  0.00  0.00           O+0
HETATM   61  C   UNK     0      -7.220   1.525  -6.983  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.548   1.292  -8.330  0.00  0.00           C+0
HETATM   63  C   UNK     0      -5.069   1.707  -8.319  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.921   3.173  -8.749  0.00  0.00           C+0
HETATM   65  H   UNK     0      -2.726   0.244  -7.704  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.325   1.157  -6.235  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.422   1.984  -7.780  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.437   2.393  -6.372  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.141  -0.508  -6.865  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.468  -1.736  -6.106  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.991  -2.975  -3.976  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.392  -2.449  -5.496  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.957  -0.339  -2.881  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.643  -4.097  -0.899  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.195  -3.405  -0.526  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.786  -3.873  -2.172  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.063  -1.230  -2.345  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.237  -2.922  -2.730  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.408  -3.641  -0.500  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.621  -2.615  -1.195  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.914  -0.695   0.118  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.951  -1.132   0.733  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.888  -2.226  -0.173  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.806  -5.269   0.092  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.115  -4.331  -0.667  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.482  -4.345  -1.367  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.218  -4.055   2.288  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.946  -2.008   1.413  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.344  -2.008   3.624  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.897   0.001   2.521  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.015  -2.792   3.315  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.529  -1.483   5.173  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.797  -2.033   6.888  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.310  -2.956   6.044  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.004  -1.342   5.860  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.598  -2.456   7.797  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.446   0.713   6.555  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.200  -0.608   8.556  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.325   0.072   7.386  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.142   1.913   8.171  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.354   1.316   4.748  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.654   2.876   4.760  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.794   1.180   3.995  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.900   2.058   2.462  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.214   2.875   4.707  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.180   4.966   3.800  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.826   4.782   4.728  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.599   4.903   6.915  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.077   2.246   6.446  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.976   3.077   7.145  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.892  -2.841   2.652  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.300  -3.644   1.154  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.496  -2.625   1.968  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.118  -0.507   2.747  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.827  -0.202   2.511  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.632   0.633   1.502  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.420  -0.100  -0.604  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.332  -0.091   1.022  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.889  -1.610   0.371  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.443   1.024  -1.058  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.002   0.341  -0.658  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.325  -2.228  -3.221  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.007  -1.454  -1.789  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.739  -2.606  -1.617  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.790   2.355  -4.370  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.537   1.478  -3.548  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.800   2.313  -2.634  0.00  0.00           H+0
HETATM  128  H   UNK     0      -6.018   1.531  -2.451  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.599   0.001  -3.051  0.00  0.00           H+0
HETATM  130  H   UNK     0      -7.730   1.657  -4.247  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.278   3.328  -3.828  0.00  0.00           H+0
HETATM  132  H   UNK     0      -6.960  -1.249  -4.847  0.00  0.00           H+0
HETATM  133  H   UNK     0      -8.425  -0.384  -5.290  0.00  0.00           H+0
HETATM  134  H   UNK     0      -8.120  -0.977  -7.396  0.00  0.00           H+0
HETATM  135  H   UNK     0      -7.179   2.601  -6.778  0.00  0.00           H+0
HETATM  136  H   UNK     0      -8.290   1.295  -7.064  0.00  0.00           H+0
HETATM  137  H   UNK     0      -7.095   1.831  -9.113  0.00  0.00           H+0
HETATM  138  H   UNK     0      -6.618   0.232  -8.601  0.00  0.00           H+0
HETATM  139  H   UNK     0      -4.568   1.101  -9.088  0.00  0.00           H+0
HETATM  140  H   UNK     0      -5.358   3.332  -9.741  0.00  0.00           H+0
HETATM  141  H   UNK     0      -3.869   3.468  -8.804  0.00  0.00           H+0
HETATM  142  H   UNK     0      -5.425   3.847  -8.048  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    3   63    1   68                                             
CONECT    3   58    2    4   69                                             
CONECT    4   53    3    5                                                  
CONECT    5    4    6   70                                                  
CONECT    6    8    5    7   71                                             
CONECT    7    6   72                                                       
CONECT    8   51    6    9   73                                             
CONECT    9   48    8   11   10                                             
CONECT   10    9   74   75   76                                             
CONECT   11    9   12   77   78                                             
CONECT   12   11   13   79   80                                             
CONECT   13   45   14   12   81                                             
CONECT   14   13   15                                                       
CONECT   15   23   16   14   82                                             
CONECT   16   17   15                                                       
CONECT   17   19   16   18   83                                             
CONECT   18   17   84   85   86                                             
CONECT   19   20   21   17   87                                             
CONECT   20   19   88                                                       
CONECT   21   23   19   22   89                                             
CONECT   22   21   90                                                       
CONECT   23   24   15   21   91                                             
CONECT   24   23   25                                                       
CONECT   25   34   26   24   92                                             
CONECT   26   27   25                                                       
CONECT   27   30   26   28   93                                             
CONECT   28   29   27   94   95                                             
CONECT   29   28   96                                                       
CONECT   30   32   27   31   97                                             
CONECT   31   30   98                                                       
CONECT   32   34   30   33   99                                             
CONECT   33   32  100                                                       
CONECT   34   25   32   35  101                                             
CONECT   35   34   36                                                       
CONECT   36   43   37   35  102                                             
CONECT   37   38   36                                                       
CONECT   38   39   37  103  104                                             
CONECT   39   41   38   40  105                                             
CONECT   40   39  106                                                       
CONECT   41   43   39   42  107                                             
CONECT   42   41  108                                                       
CONECT   43   36   41   44  109                                             
CONECT   44   43  110                                                       
CONECT   45   13   48   46   47                                             
CONECT   46   45  111  112  113                                             
CONECT   47   45  114  115  116                                             
CONECT   48    9   49   45  117                                             
CONECT   49   48   50  118  119                                             
CONECT   50   49   51  120  121                                             
CONECT   51    8   53   50   52                                             
CONECT   52   51  122  123  124                                             
CONECT   53    4   55   51   54                                             
CONECT   54   53  125  126  127                                             
CONECT   55   53   56  128  129                                             
CONECT   56   55   58   57  130                                             
CONECT   57   56  131                                                       
CONECT   58    3   61   56   59                                             
CONECT   59   58   60  132  133                                             
CONECT   60   59  134                                                       
CONECT   61   58   62  135  136                                             
CONECT   62   61   63  137  138                                             
CONECT   63   62    2   64  139                                             
CONECT   64   63  140  141  142                                             
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74   10                                                            
CONECT   75   10                                                            
CONECT   76   10                                                            
CONECT   77   11                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   15                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   25                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   36                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   47                                                            
CONECT  116   47                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   50                                                            
CONECT  122   52                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   54                                                            
CONECT  126   54                                                            
CONECT  127   54                                                            
CONECT  128   55                                                            
CONECT  129   55                                                            
CONECT  130   56                                                            
CONECT  131   57                                                            
CONECT  132   59                                                            
CONECT  133   59                                                            
CONECT  134   60                                                            
CONECT  135   61                                                            
CONECT  136   61                                                            
CONECT  137   62                                                            
CONECT  138   62                                                            
CONECT  139   63                                                            
CONECT  140   64                                                            
CONECT  141   64                                                            
CONECT  142   64                                                            
MASTER        0    0    0    0    0    0    0    0  142    0  298    0
END
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3D PDB for NP0026179 (Rotundifolioside B)

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SMILES for NP0026179 (Rotundifolioside B)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])[C@]([H])(O[H])C([H])=C4[C@]6([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[C@]2([H])OC([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 NP0026179 (Rotundifolioside B)
InChI=1S/C47H78O17/c1-20-9-14-47(19-49)28(52)16-46(8)23(30(47)21(20)2)15-24(50)39-44(6)12-11-29(43(4,5)27(44)10-13-45(39,46)7)62-41-37(34(56)31(53)22(3)60-41)64-42-38(35(57)33(55)26(17-48)61-42)63-40-36(58)32(54)25(51)18-59-40/h15,20-22,24-42,48-58H,9-14,16-19H2,1-8H3/t20-,21+,22-,24-,25-,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,44+,45-,46-,47+/m1/s1
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SynonymsNot Available
Chemical FormulaC47H78O17
Average Mass915.1240 Da
Monoisotopic Mass914.52390 Da
IUPAC Name(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aS,11R,12S,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aS,11R,12S,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])[C@]([H])(O[H])C([H])=C4[C@]6([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[C@]2([H])OC([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/C47H78O17/c1-20-9-14-47(19-49)28(52)16-46(8)23(30(47)21(20)2)15-24(50)39-44(6)12-11-29(43(4,5)27(44)10-13-45(39,46)7)62-41-37(34(56)31(53)22(3)60-41)64-42-38(35(57)33(55)26(17-48)61-42)63-40-36(58)32(54)25(51)18-59-40/h15,20-22,24-42,48-58H,9-14,16-19H2,1-8H3/t20-,21+,22-,24-,25-,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,44+,45-,46-,47+/m1/s1
InChI KeyDVWGWTHVNBZXHK-GUEJIXGFSA-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
Bupleurum rotundifoliumJEOL database
    • Fujioka, T., et al, Chem. Pharm. Bull. 51, 365 (2003)
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
logP0.77ALOGPS
logP0.09ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.03ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area277.91 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity226.44 m³·mol⁻¹ChemAxon
Polarizability99.81 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Fujioka, T., et al. (2003). Fujioka, T., et al, Chem. Pharm. Bull. 51, 365 (2003). Chem. Pharm. Bull..