Np mrd loader

Showing NP-Card for patrinoviloside A (NP0042808)

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Record Information
Version1.0
Created at2021-06-21 00:22:57 UTC
Updated at2021-06-30 00:18:07 UTC
NP-MRD IDNP0042808
Secondary Accession NumbersNone
Natural Product Identification
Common Namepatrinoviloside A
Provided ByJEOL DatabaseJEOL Logo
Description patrinoviloside A is found in Patrinia villosa (THUNB.) JUSS. (Valerianaceae). It was first documented in 2013 (Lee, Y. L., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0042808 (patrinoviloside A)


  Mrv1652306212102223D          

137144  0  0  0  0            999 V2000
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 51120  1  0  0  0  0
 51121  1  0  0  0  0
 51122  1  0  0  0  0
 53125  1  0  0  0  0
 59130  1  0  0  0  0
M  END
Download

3D MOL for NP0042808 (patrinoviloside A)

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
    1.8643   -3.2950    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -2.4162    0.9755 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0042808 (patrinoviloside A)


  Mrv1652306212102223D          

137144  0  0  0  0            999 V2000
    1.8643   -3.2950    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -2.4162    0.9755 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1342   -3.3928    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -1.7134    2.2410 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1503   -2.6945    3.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173   -2.3408    4.1774 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5533   -2.7641    5.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -2.5088    6.4894 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.6561   -2.3834    3.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0042808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=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[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O17/c1-41(2)27-9-12-45(6)28(8-7-22-23-17-42(3,21-48)13-15-46(23,40(56)57)16-14-44(22,45)5)43(27,4)11-10-29(41)61-38-34(55)35(25(50)20-59-38)62-39-33(54)31(52)36(26(18-47)60-39)63-37-32(53)30(51)24(49)19-58-37/h7,23-39,47-55H,8-21H2,1-6H3,(H,56,57)/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,42+,43-,44+,45+,46-/m0/s1

> <INCHI_KEY>
ONRDJEQZDVGAQR-MYHRPBFBSA-N

> <FORMULA>
C46H74O17

> <MOLECULAR_WEIGHT>
899.081

> <EXACT_MASS>
898.492600923

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.9238663488331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.2622252236666662

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.800564816179824

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644876985235577

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806620518916

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
220.7141000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0042808 (patrinoviloside A)

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
    1.8643   -3.2950    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -2.4162    0.9755 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1342   -3.3928    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -1.7134    2.2410 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1503   -2.6945    3.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173   -2.3408    4.1774 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5533   -2.7641    5.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -2.5088    6.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -3.2802    6.2241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6622   -2.9962    7.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -2.8864    4.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3877   -3.7485    4.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -3.1579    3.8008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5484   -2.9729    4.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6561   -2.3834    3.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7684   -2.1915    4.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9157   -1.5115    4.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1185   -3.2599    2.7600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0503   -2.5034    1.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2343   -3.2164    1.6232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9730   -4.0804    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2894   -3.4959   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7811   -3.1509   -0.8816 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5018   -4.2594   -1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3988   -2.7919    0.4741 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4905   -1.8834    0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3400   -2.1683    1.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9360   -1.7305    2.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -3.6174    1.8576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2701   -4.6444    0.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294   -4.1270    2.6558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6078   -4.2700    1.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -3.0486    3.7635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6996   -2.5005    2.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -0.6365    2.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.4107    1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -0.1766    0.4752 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7753   -0.6934    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -1.3100   -0.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9193   -1.8411   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -0.7321   -2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.5336   -2.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2230    0.1578   -2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    0.9712   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2318    2.2125   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    3.2332   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982    3.0851   -2.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    4.2582   -3.5742 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0670    5.2647   -3.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635    6.6256   -4.2104 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1005    7.5358   -3.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931    7.3471   -4.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    6.6152   -5.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    6.4234   -5.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    5.0475   -6.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    3.8694   -5.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1124    3.5082   -5.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018    2.5670   -5.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356    4.3888   -4.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    2.6673   -5.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    1.4742   -4.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553    1.7804   -3.1174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8184    2.0263   -3.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -3.9212   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -3.9783    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -2.6780   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287   -3.7883    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -4.2570    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949   -2.9416    1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -1.2324    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -1.2532    4.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -1.4303    6.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -2.8186    7.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -4.3593    6.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0874   -2.1871    3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689   -1.3898    3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9905   -4.2114   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8942   -2.3336   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0042808 (patrinoviloside A)

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       1.864  -3.295   0.374  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.998  -2.416   0.976  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.134  -3.393   1.342  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.406  -1.713   2.241  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.150  -2.695   3.252  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.117  -2.341   4.177  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.553  -2.764   5.472  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.592  -2.509   6.489  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.693  -3.280   6.224  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.662  -2.996   7.238  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.260  -2.886   4.857  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.388  -3.749   4.612  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.406  -3.158   3.801  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.548  -2.973   4.634  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.656  -2.383   3.944  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.768  -2.192   4.993  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.916  -1.512   4.491  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.119  -3.260   2.760  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.050  -2.503   1.974  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.234  -3.216   1.623  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.973  -4.080   0.516  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.289  -3.496  -0.754  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.781  -3.151  -0.882  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.502  -4.259  -1.435  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.399  -2.792   0.474  0.00  0.00           C+0
HETATM   26  O   UNK     0     -11.491  -1.883   0.274  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.340  -2.168   1.369  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.936  -1.730   2.601  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.928  -3.617   1.858  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.270  -4.644   0.910  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.729  -4.127   2.656  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.608  -4.270   1.759  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.195  -3.049   3.764  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.700  -2.501   2.532  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.334  -0.637   2.811  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.723   0.411   1.769  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.364  -0.177   0.475  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.775  -0.693   0.853  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.416  -1.310  -0.062  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.919  -1.841  -1.420  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.890  -0.732  -2.475  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.718   0.534  -2.117  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.223   0.158  -2.274  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.404   0.971  -0.634  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.232   2.212  -0.240  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.375   3.233  -1.328  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.998   3.085  -2.614  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.238   4.258  -3.574  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.067   5.265  -3.572  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.463   6.626  -4.210  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.101   7.536  -3.138  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.193   7.347  -4.723  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.567   6.615  -5.768  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.487   6.423  -5.360  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.389   5.048  -6.023  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.623   3.869  -5.030  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.112   3.508  -5.124  0.00  0.00           C+0
HETATM   58  O   UNK     0       7.602   2.567  -5.729  0.00  0.00           O+0
HETATM   59  O   UNK     0       7.936   4.389  -4.521  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.781   2.667  -5.521  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.836   1.474  -4.564  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.355   1.780  -3.117  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.818   2.026  -3.184  0.00  0.00           C+0
HETATM   64  H   UNK     0       2.223  -3.921  -0.449  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.446  -3.978   1.121  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.042  -2.678  -0.004  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.629  -3.788   0.450  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.748  -4.257   1.897  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.895  -2.942   1.979  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.463  -1.232   1.949  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.974  -1.253   4.197  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.407  -1.430   6.570  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.020  -2.819   7.449  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.498  -4.359   6.248  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.488  -3.422   6.931  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.616  -1.848   4.909  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.087  -2.187   3.401  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.369  -1.390   3.574  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.088  -3.161   5.393  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.372  -1.616   5.838  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.444  -1.271   5.277  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.567  -4.188   3.139  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.544  -3.845   2.468  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.990  -4.211  -1.527  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.673  -2.597  -0.876  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.894  -2.334  -1.603  0.00  0.00           H+0
HETATM   87  H   UNK     0     -11.438  -3.982  -1.465  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.834  -3.676   0.957  0.00  0.00           H+0
HETATM   89  H   UNK     0     -11.674  -1.510   1.161  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.932  -1.264   0.900  0.00  0.00           H+0
HETATM   91  H   UNK     0      -9.179  -1.492   3.186  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.637  -2.748   1.254  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.181  -4.460   0.595  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.936  -5.128   3.055  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.959  -4.815   1.022  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.003  -4.113   3.583  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.220  -3.224   2.113  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.216  -1.099   3.266  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.838  -0.125   3.645  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.819   0.976   1.508  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.408   1.126   2.241  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.104  -1.533   0.238  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.834  -1.040   1.887  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.542   0.080   0.783  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.464  -0.801  -0.293  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.271  -2.642  -1.787  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.919  -2.276  -1.349  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.836  -0.476  -2.608  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.223  -1.148  -3.433  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.564  -0.556  -1.529  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.418  -0.334  -3.233  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.883   1.027  -2.210  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.365   1.327  -0.655  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.244   1.944   0.071  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.760   2.707   0.617  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.836   4.167  -1.009  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.087   4.809  -3.146  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.224   4.838  -4.125  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.699   5.430  -2.551  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.399   7.735  -2.320  0.00  0.00           H+0
HETATM  121  H   UNK     0       5.996   7.082  -2.702  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.394   8.501  -3.567  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.466   7.471  -3.912  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.442   8.341  -5.111  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.783   7.122  -6.041  0.00  0.00           H+0
HETATM  126  H   UNK     0       6.509   6.551  -4.983  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.359   7.202  -6.122  0.00  0.00           H+0
HETATM  128  H   UNK     0       4.402   4.961  -6.493  0.00  0.00           H+0
HETATM  129  H   UNK     0       6.111   5.002  -6.848  0.00  0.00           H+0
HETATM  130  H   UNK     0       8.828   4.023  -4.697  0.00  0.00           H+0
HETATM  131  H   UNK     0       3.737   2.966  -5.668  0.00  0.00           H+0
HETATM  132  H   UNK     0       5.134   2.338  -6.507  0.00  0.00           H+0
HETATM  133  H   UNK     0       5.866   1.114  -4.569  0.00  0.00           H+0
HETATM  134  H   UNK     0       4.235   0.662  -4.992  0.00  0.00           H+0
HETATM  135  H   UNK     0       2.373   2.211  -2.203  0.00  0.00           H+0
HETATM  136  H   UNK     0       2.559   2.892  -3.796  0.00  0.00           H+0
HETATM  137  H   UNK     0       2.289   1.188  -3.646  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    4   39    1    3                                             
CONECT    3    2   67   68   69                                             
CONECT    4   35    2    5   70                                             
CONECT    5    4    6                                                       
CONECT    6   33    7    5   71                                             
CONECT    7    8    6                                                       
CONECT    8    9    7   72   73                                             
CONECT    9   11    8   10   74                                             
CONECT   10    9   75                                                       
CONECT   11   33    9   12   76                                             
CONECT   12   11   13                                                       
CONECT   13   14   31   12   77                                             
CONECT   14   15   13                                                       
CONECT   15   18   14   16   78                                             
CONECT   16   17   15   79   80                                             
CONECT   17   16   81                                                       
CONECT   18   29   15   19   82                                             
CONECT   19   18   20                                                       
CONECT   20   27   21   19   83                                             
CONECT   21   22   20                                                       
CONECT   22   23   21   84   85                                             
CONECT   23   25   22   24   86                                             
CONECT   24   23   87                                                       
CONECT   25   27   23   26   88                                             
CONECT   26   25   89                                                       
CONECT   27   28   20   25   90                                             
CONECT   28   27   91                                                       
CONECT   29   18   30   31   92                                             
CONECT   30   29   93                                                       
CONECT   31   32   13   29   94                                             
CONECT   32   31   95                                                       
CONECT   33    6   11   34   96                                             
CONECT   34   33   97                                                       
CONECT   35    4   36   98   99                                             
CONECT   36   35   37  100  101                                             
CONECT   37   39   44   36   38                                             
CONECT   38   37  102  103  104                                             
CONECT   39   37   40    2  105                                             
CONECT   40   39   41  106  107                                             
CONECT   41   40   42  108  109                                             
CONECT   42   44   62   41   43                                             
CONECT   43   42  110  111  112                                             
CONECT   44   42   45   37  113                                             
CONECT   45   44   46  114  115                                             
CONECT   46   47   45  116                                                  
CONECT   47   62   48   46                                                  
CONECT   48   49   47  117   56                                             
CONECT   49   48   50  118  119                                             
CONECT   50   54   49   52   51                                             
CONECT   51   50  120  121  122                                             
CONECT   52   50   53  123  124                                             
CONECT   53   52  125                                                       
CONECT   54   55   50  126  127                                             
CONECT   55   56   54  128  129                                             
CONECT   56   55   60   57   48                                             
CONECT   57   56   59   58                                                  
CONECT   58   57                                                            
CONECT   59   57  130                                                       
CONECT   60   61   56  131  132                                             
CONECT   61   62   60  133  134                                             
CONECT   62   47   61   42   63                                             
CONECT   63   62  135  136  137                                             
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    6                                                            
CONECT   72    8                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   13                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   20                                                            
CONECT   84   22                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   36                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   51                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   54                                                            
CONECT  128   55                                                            
CONECT  129   55                                                            
CONECT  130   59                                                            
CONECT  131   60                                                            
CONECT  132   60                                                            
CONECT  133   61                                                            
CONECT  134   61                                                            
CONECT  135   63                                                            
CONECT  136   63                                                            
CONECT  137   63                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  288    0
END
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3D PDB for NP0042808 (patrinoviloside A)

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SMILES for NP0042808 (patrinoviloside A)
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=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[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]
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INCHI for NP0042808 (patrinoviloside A)
InChI=1S/C46H74O17/c1-41(2)27-9-12-45(6)28(8-7-22-23-17-42(3,21-48)13-15-46(23,40(56)57)16-14-44(22,45)5)43(27,4)11-10-29(41)61-38-34(55)35(25(50)20-59-38)62-39-33(54)31(52)36(26(18-47)60-39)63-37-32(53)30(51)24(49)19-58-37/h7,23-39,47-55H,8-21H2,1-6H3,(H,56,57)/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,42+,43-,44+,45+,46-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC46H74O17
Average Mass899.0810 Da
Monoisotopic Mass898.49260 Da
IUPAC Name(2R,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name(2R,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=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[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C46H74O17/c1-41(2)27-9-12-45(6)28(8-7-22-23-17-42(3,21-48)13-15-46(23,40(56)57)16-14-44(22,45)5)43(27,4)11-10-29(41)61-38-34(55)35(25(50)20-59-38)62-39-33(54)31(52)36(26(18-47)60-39)63-37-32(53)30(51)24(49)19-58-37/h7,23-39,47-55H,8-21H2,1-6H3,(H,56,57)/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,42+,43-,44+,45+,46-/m0/s1
InChI KeyONRDJEQZDVGAQR-MYHRPBFBSA-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
Patrinia villosaJEOL database
    • Lee, Y. L., et al., Chem. Pharm. Bull. 61, 971 (2013)
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
logP1.78ALOGPS
logP1.26ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area274.75 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity220.71 m³·mol⁻¹ChemAxon
Polarizability97.92 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Lee, Y. L., et al. (2013). Lee, Y. L., et al., Chem. Pharm. Bull. 61, 971 (2013). Chem. Pharm. Bull..