Np mrd loader

Showing NP-Card for 3beta-[(alpha-L-arabinopyranosyl)oxy]-16alpha,23-dihydroxyolean-12-en-28-+ (NP0034529)

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Record Information
Version2.0
Created at2021-06-20 18:13:59 UTC
Updated at2021-06-30 00:04:58 UTC
NP-MRD IDNP0034529
Secondary Accession NumbersNone
Natural Product Identification
Common Name3beta-[(alpha-L-arabinopyranosyl)oxy]-16alpha,23-dihydroxyolean-12-en-28-+
Provided ByJEOL DatabaseJEOL Logo
DescriptionCHEMBL540459 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 3beta-[(alpha-L-arabinopyranosyl)oxy]-16alpha,23-dihydroxyolean-12-en-28-+ is found in Caulophyllum thalictroides. 3beta-[(alpha-L-arabinopyranosyl)oxy]-16alpha,23-dihydroxyolean-12-en-28-+ was first documented in 2009 (Matsuo, Y., et al.). Based on a literature review very few articles have been published on CHEMBL540459.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0034529 (3beta-[(alpha-L-arabinopyranosyl)oxy]-16alpha,23-dihydroxyolean-12-en-28-+)


  Mrv1652306202120143D          

121127  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0034529 (3beta-[(alpha-L-arabinopyranosyl)oxy]-16alpha,23-dihydroxyolean-12-en-28-+)

     RDKit          3D

121127  0  0  0  0  0  0  0  0999 V2000
    5.0277    3.2507   -3.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    2.0197   -3.9515 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9782    0.7602   -3.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    1.9762   -5.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    2.7303   -5.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    2.1474   -4.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1795    1.1660   -5.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    1.3951   -5.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645    0.0312   -5.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4623   -2.2111   -5.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0034529 (3beta-[(alpha-L-arabinopyranosyl)oxy]-16alpha,23-dihydroxyolean-12-en-28-+)


  Mrv1652306202120143D          

121127  0  0  0  0            999 V2000
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   -2.2986    0.5018   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458    2.1303   -1.5632 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4783    3.2149   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    2.8335   -2.8097 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1155    3.2899   -3.8959 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8608    4.4131   -3.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219    3.2160   -4.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066    3.3042   -2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    4.1811   -3.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723   -0.1521   -3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238    0.6876   -4.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    0.7736   -2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087    2.3951   -6.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617    0.9379   -5.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    2.7136   -6.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157    3.7838   -5.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   -0.7152   -6.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -3.0607   -6.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -4.7413   -5.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -4.6165   -5.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -6.4525   -6.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -3.4201   -8.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -4.8924   -8.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -1.5283   -8.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.4284  -10.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -0.7999   -7.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    0.5546   -9.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    0.4184   -3.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    1.6380   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    3.1386   -2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -0.7697   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -0.9058    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -1.4317   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    1.1876    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -0.8578    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -1.8131    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -1.8965    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0426    0.1369    2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -1.7087    3.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2053   -0.6611   10.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0034529

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O14/c1-36(2)13-14-41(35(51)55-34-32(50)30(48)29(47)23(17-42)53-34)21(15-36)20-7-8-25-37(3)11-10-27(54-33-31(49)28(46)22(44)18-52-33)38(4,19-43)24(37)9-12-39(25,5)40(20,6)16-26(41)45/h7,21-34,42-50H,8-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41+/m0/s1

> <INCHI_KEY>
MHHOHRSBRJTKTF-ZCBCJXQLSA-N

> <FORMULA>
C41H66O14

> <MOLECULAR_WEIGHT>
782.965

> <EXACT_MASS>
782.445256805

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.46293058376075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.674682412666668

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.449633431428559

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91803828207909

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109368020501

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
195.79670000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0034529 (3beta-[(alpha-L-arabinopyranosyl)oxy]-16alpha,23-dihydroxyolean-12-en-28-+)

     RDKit          3D

121127  0  0  0  0  0  0  0  0999 V2000
    5.0277    3.2507   -3.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    2.0197   -3.9515 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9782    0.7602   -3.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    1.9762   -5.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    2.7303   -5.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    2.1474   -4.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1795    1.1660   -5.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    1.3951   -5.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645    0.0312   -5.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -0.8774   -6.4186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4623   -2.2111   -5.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -3.2111   -6.7742 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1245   -4.5774   -6.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -5.6330   -6.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -3.1531   -8.2035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2293   -4.0546   -9.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -1.7411   -8.7682 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9358   -1.6392  -10.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -0.6944   -7.8158 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5954    0.6121   -8.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    1.4079   -3.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0531    2.0892   -2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    1.1120   -2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712   -0.0691   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -0.5546   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    0.5092    0.4339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6748   -0.0317    1.6117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5930   -1.1949    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -0.5803    2.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -0.8535    4.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    0.3729    4.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9557    0.0822    5.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -0.3052    6.9163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9454   -1.7270    6.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0034529 (3beta-[(alpha-L-arabinopyranosyl)oxy]-16alpha,23-dihydroxyolean-12-en-28-+)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.028   3.251  -3.850  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.106   2.020  -3.951  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.978   0.760  -3.784  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.435   1.976  -5.347  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104   2.730  -5.383  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.044   2.147  -4.393  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.180   1.166  -5.214  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.966   1.395  -5.585  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.865   0.031  -5.516  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.219  -0.877  -6.419  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.462  -2.211  -5.944  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.136  -3.211  -6.774  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.125  -4.577  -6.125  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.398  -5.633  -6.927  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.433  -3.153  -8.204  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.229  -4.055  -9.099  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.270  -1.741  -8.768  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.936  -1.639 -10.038  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.842  -0.694  -7.816  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.595   0.612  -8.352  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.726   1.408  -3.205  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.053   2.089  -2.812  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.817   1.112  -2.006  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.971  -0.069  -1.373  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.184  -0.555  -0.194  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.741   0.509   0.434  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.675  -0.032   1.612  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.593  -1.195   1.158  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.764  -0.580   2.746  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.488  -0.854   4.063  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.237   0.373   4.591  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.956   0.082   5.802  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.139  -0.305   6.916  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.945  -1.727   6.923  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.088  -2.429   7.402  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.314  -2.162   8.894  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.721  -2.092   9.181  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.662  -0.841   9.324  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.277  -0.347  10.526  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.809   0.203   8.217  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.214   1.440   8.645  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.238   0.978   3.542  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.495   0.093   3.392  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.721   2.364   4.094  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.436   2.273   5.323  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.467   1.203   2.182  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.288   1.873   1.058  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.363   2.433  -0.025  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.422   1.389  -0.686  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.299   0.502  -1.621  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.246   2.130  -1.563  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.478   3.215  -0.711  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.869   2.833  -2.810  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.116   3.290  -3.896  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.861   4.413  -3.420  0.00  0.00           O+0
HETATM   56  H   UNK     0       5.822   3.216  -4.604  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.507   3.304  -2.866  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.469   4.181  -4.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.372  -0.152  -3.809  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.724   0.688  -4.584  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.516   0.774  -2.829  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.109   2.395  -6.106  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.262   0.938  -5.654  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.717   2.714  -6.409  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.316   3.784  -5.169  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.866  -0.715  -6.444  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.223  -3.061  -6.810  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.199  -4.741  -5.984  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.345  -4.617  -5.135  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.296  -6.452  -6.407  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.497  -3.420  -8.204  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.362  -4.892  -8.601  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.787  -1.528  -8.974  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.641  -2.428 -10.538  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.933  -0.800  -7.755  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.856   0.555  -9.294  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.034   0.418  -3.571  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.462   1.638  -1.898  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.870   3.139  -2.564  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.728  -0.770  -1.724  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.898  -0.906   0.559  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.375  -1.432  -0.530  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.058   1.188   0.961  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.560  -0.858   0.782  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.140  -1.813   0.382  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.814  -1.897   1.966  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.275  -1.508   2.426  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.043   0.137   2.951  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.167  -1.709   3.984  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.729  -1.166   4.790  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.494   1.148   4.827  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.150   0.159   6.823  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.967  -2.171   6.799  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.912  -3.499   7.248  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.907  -2.975   9.505  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.108  -2.959   8.957  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.599  -0.988   9.547  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.205  -0.661  10.481  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.869   0.429   8.048  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.510   1.557   9.571  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.257  -0.949   3.177  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.094   0.074   4.310  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.150   0.463   2.597  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.403   2.857   3.398  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.870   3.034   4.253  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.003   1.577   5.855  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.693   1.943   2.448  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.022   1.191   0.621  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.863   2.719   1.441  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.782   3.225   0.456  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.975   2.932  -0.787  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.700  -0.138  -2.277  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.952   1.108  -2.257  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.979  -0.148  -1.078  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.814   2.845   0.260  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.162   4.085  -0.534  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.375   3.605  -1.193  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.580   2.172  -3.305  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.450   3.702  -2.475  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.467   3.675  -4.743  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.227   5.128  -3.237  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    4   22    1    3                                             
CONECT    3    2   59   60   61                                             
CONECT    4    5    2   62   63                                             
CONECT    5    6    4   64   65                                             
CONECT    6   54   21    5    7                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10   19   11    9   66                                             
CONECT   11   12   10                                                       
CONECT   12   15   11   13   67                                             
CONECT   13   14   12   68   69                                             
CONECT   14   13   70                                                       
CONECT   15   16   17   12   71                                             
CONECT   16   15   72                                                       
CONECT   17   18   19   15   73                                             
CONECT   18   17   74                                                       
CONECT   19   20   10   17   75                                             
CONECT   20   19   76                                                       
CONECT   21   23    6   22   77                                             
CONECT   22   21    2   78   79                                             
CONECT   23   24   51   21                                                  
CONECT   24   23   25   80                                                  
CONECT   25   26   24   81   82                                             
CONECT   26   49   25   83   27                                             
CONECT   27   28   29   46   26                                             
CONECT   28   27   84   85   86                                             
CONECT   29   30   27   87   88                                             
CONECT   30   31   29   89   90                                             
CONECT   31   32   30   42   91                                             
CONECT   32   31   33                                                       
CONECT   33   40   34   32   92                                             
CONECT   34   35   33                                                       
CONECT   35   36   34   93   94                                             
CONECT   36   38   35   37   95                                             
CONECT   37   36   96                                                       
CONECT   38   40   36   39   97                                             
CONECT   39   38   98                                                       
CONECT   40   33   38   41   99                                             
CONECT   41   40  100                                                       
CONECT   42   43   31   44   46                                             
CONECT   43   42  101  102  103                                             
CONECT   44   42   45  104  105                                             
CONECT   45   44  106                                                       
CONECT   46   47   42  107   27                                             
CONECT   47   46   48  108  109                                             
CONECT   48   47   49  110  111                                             
CONECT   49   48   26   51   50                                             
CONECT   50   49  112  113  114                                             
CONECT   51   49   23   53   52                                             
CONECT   52   51  115  116  117                                             
CONECT   53   51   54  118  119                                             
CONECT   54   53    6   55  120                                             
CONECT   55   54  121                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    5                                                            
CONECT   66   10                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   33                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   48                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  254    0
END
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3D PDB for NP0034529 (3beta-[(alpha-L-arabinopyranosyl)oxy]-16alpha,23-dihydroxyolean-12-en-28-+)

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SMILES for NP0034529 (3beta-[(alpha-L-arabinopyranosyl)oxy]-16alpha,23-dihydroxyolean-12-en-28-+)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0034529 (3beta-[(alpha-L-arabinopyranosyl)oxy]-16alpha,23-dihydroxyolean-12-en-28-+)
InChI=1S/C41H66O14/c1-36(2)13-14-41(35(51)55-34-32(50)30(48)29(47)23(17-42)53-34)21(15-36)20-7-8-25-37(3)11-10-27(54-33-31(49)28(46)22(44)18-52-33)38(4,19-43)24(37)9-12-39(25,5)40(20,6)16-26(41)45/h7,21-34,42-50H,8-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41+/m0/s1
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SynonymsNot Available
Chemical FormulaC41H66O14
Average Mass782.9650 Da
Monoisotopic Mass782.44526 Da
IUPAC Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C41H66O14/c1-36(2)13-14-41(35(51)55-34-32(50)30(48)29(47)23(17-42)53-34)21(15-36)20-7-8-25-37(3)11-10-27(54-33-31(49)28(46)22(44)18-52-33)38(4,19-43)24(37)9-12-39(25,5)40(20,6)16-26(41)45/h7,21-34,42-50H,8-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41+/m0/s1
InChI KeyMHHOHRSBRJTKTF-ZCBCJXQLSA-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
Caulophyllum thalictroidesJEOL database
    • Matsuo, Y., et al, J. Nat. Prod. 72, 1155 (2009)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane,  lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
    • 

  • Triterpenoid
    • 

  • Steroid
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Beta-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP1.41ALOGPS
logP0.67ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area236.06 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity195.8 m³·mol⁻¹ChemAxon
Polarizability85.46 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24612415  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44179789  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Matsuo, Y., et al. (2009). Matsuo, Y., et al, J. Nat. Prod. 72, 1155 (2009). J. Nat. Prod..