Np mrd loader

Showing NP-Card for Saponaceol B (NP0005415)

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Record Information
Version2.0
Created at2020-12-09 02:39:43 UTC
Updated at2021-07-15 16:51:56 UTC
NP-MRD IDNP0005415
Secondary Accession NumbersNone
Natural Product Identification
Common NameSaponaceol B
Provided ByNPAtlasNPAtlas Logo
Description Saponaceol B is found in Tricholoma saponaceum. Based on a literature review very few articles have been published on 5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-14-[(3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)-3-methyl-5-oxopentanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005415 (Saponaceol B)


  Mrv1652307012118023D          

128133  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0005415 (Saponaceol B)

     RDKit          3D

128133  0  0  0  0  0  0  0  0999 V2000
  -10.2563    4.4912   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4133    3.1011   -1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4778    2.2725   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4659    2.7439   -2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6967    0.7848   -1.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5763    0.1195   -2.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005415 (Saponaceol B)


  Mrv1652307012118023D          

128133  0  0  0  0            999 V2000
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    9.6463    1.5194   -0.6644 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0585    1.7406   -1.1575 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6387    3.0292   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8841    0.6005   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1376    1.5973   -2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1882    0.2588   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795    0.2265   -1.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7291   -1.1367   -1.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    0.3266    0.3144 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0450    1.3748    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    0.7403   -0.5878 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7738    0.0884   -1.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.7477    0.0717 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9331    0.4183   -2.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7828    0.9552   -3.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1922    0.8961   -1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2649    1.0438   -2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5078    1.4848   -2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6854    1.7829   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6263    1.6443    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3922    1.1998   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3722    4.8390   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2064    4.9447   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1158    4.8036   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6415    0.5307   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6002    0.1238   -3.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7588   -2.1324   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834   -0.6058   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -3.0352   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -2.7706   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -1.5812   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294   -2.1657    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    0.3720   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292    0.2878   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -0.8629    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    0.5061    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -1.0415   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767    0.1922    3.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    1.3637    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    0.7596    3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -1.9603    3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.3331    3.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.0597    4.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -2.7843    4.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -2.5350    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -4.9589    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565   -4.5142    3.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -4.3488    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -3.5314    4.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -2.1613    3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -1.9208    4.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -3.0214    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -3.1434    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -2.6796    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -2.9748    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -2.0024   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475   -0.6102    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658   -2.1851    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6419   -1.4308    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.1249    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -0.9447   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027    1.1405   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    3.0398   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934    2.2535    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9596    3.5426   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6215    2.5665   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6546    1.6321    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5862    2.8974   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029    3.4489    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7915    3.7459   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9519    0.9258   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7716   -0.3336   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    0.4783    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962    1.3827   -2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598    0.5762   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650   -1.7478   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410    1.2594    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    1.3041    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    2.4070    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5745    0.6727   -2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    0.6266   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    1.7613    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0044   -0.6868   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2486    1.7948   -3.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2144    0.8320   -3.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3590    1.6041   -2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6712    2.1284   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7424    1.8731    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5949    1.0963    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59128  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(N([H])C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@@]2([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@@]2([H])O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H69NO12/c1-41(2)31-17-16-28-29(21-32(48)46(8)27(19-20-45(28,46)7)26-15-18-33(42(3,4)55)59-39(26)53)44(31,6)22-30(38(41)52)58-35(50)24-43(5,56)23-34(49)47-36(40(54)57-9)37(51)25-13-11-10-12-14-25/h10-14,26-27,30-33,36-39,48,51-53,55-56H,15-24H2,1-9H3,(H,47,49)/t26-,27-,30-,31+,32+,33-,36-,37-,38+,39-,43+,44-,45+,46+/m1/s1

> <INCHI_KEY>
ZRYFALPBUPDYAR-AUKXAFPHSA-N

> <FORMULA>
C46H69NO12

> <MOLECULAR_WEIGHT>
828.053

> <EXACT_MASS>
827.481976666

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
93.0883899635262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl (3S)-3-hydroxy-4-{[(1R,2R)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.847858210333336

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.252160670946227

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.531429298634993

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29065239164660095

> <JCHEM_POLAR_SURFACE_AREA>
212.30999999999995

> <JCHEM_REFRACTIVITY>
217.7345

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl (3S)-3-hydroxy-4-{[(1R,2R)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005415 (Saponaceol B)

     RDKit          3D

128133  0  0  0  0  0  0  0  0999 V2000
  -10.2563    4.4912   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4133    3.1011   -1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4778    2.2725   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4659    2.7439   -2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6967    0.7848   -1.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5763    0.1195   -2.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5300   -0.4931   -1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6200   -0.4164   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3905   -1.1848   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868   -1.5383   -1.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1683   -2.2772   -1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913   -2.3476   -0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384   -0.2952   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -0.5338    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -0.2264    1.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -1.0967    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0005415 (Saponaceol B)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.256   4.491  -1.050  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.413   3.101  -1.010  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.478   2.272  -1.565  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.466   2.744  -2.117  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.697   0.785  -1.497  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.576   0.120  -2.185  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.530  -0.493  -1.461  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.620  -0.416  -0.174  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.391  -1.185  -2.090  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.287  -1.538  -1.119  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.168  -2.277  -1.857  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.791  -2.348  -0.133  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.638  -0.295  -0.563  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.543  -0.534   0.385  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.657  -0.226   1.618  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.328  -1.097   0.015  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.300  -1.276   0.974  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.037  -0.568   0.554  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.958  -0.624   1.654  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.574   0.466   2.654  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.336  -0.221   1.165  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.362  -0.798   1.782  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.299  -1.234   3.203  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.921  -1.784   3.565  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.152  -1.963   2.280  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.067  -2.811   2.415  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.413  -4.272   2.482  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.891  -2.583   3.634  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.923  -2.732   1.171  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.997  -3.572   1.243  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.599  -1.003   1.016  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.580  -2.172   0.084  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.859  -1.124   1.838  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.936  -0.596   0.873  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.184  -0.050  -0.306  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.869   0.928  -1.148  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.330   2.198  -0.568  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.684   2.550  -1.211  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.646   1.519  -0.664  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.059   1.741  -1.157  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.639   3.029  -0.659  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.884   0.601  -0.537  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.138   1.597  -2.536  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.188   0.259  -0.969  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.079   0.227  -1.785  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.729  -1.137  -1.920  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.892   0.327   0.314  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.045   1.375   1.405  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.801   0.740  -0.588  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.774   0.088  -1.819  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.439   0.748   0.072  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.933   0.418  -2.246  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.783   0.955  -3.547  0.00  0.00           O+0
HETATM   54  C   UNK     0     -12.192   0.896  -1.689  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.265   1.044  -2.532  0.00  0.00           C+0
HETATM   56  C   UNK     0     -14.508   1.485  -2.063  0.00  0.00           C+0
HETATM   57  C   UNK     0     -14.685   1.783  -0.736  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.626   1.644   0.137  0.00  0.00           C+0
HETATM   59  C   UNK     0     -12.392   1.200  -0.362  0.00  0.00           C+0
HETATM   60  H   UNK     0      -9.372   4.839  -0.484  0.00  0.00           H+0
HETATM   61  H   UNK     0     -11.206   4.945  -0.667  0.00  0.00           H+0
HETATM   62  H   UNK     0     -10.116   4.804  -2.127  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.642   0.531  -0.447  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.600   0.124  -3.228  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.759  -2.132  -2.531  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.983  -0.606  -2.964  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.695  -3.035  -1.195  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.533  -2.771  -2.759  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.370  -1.581  -2.180  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.329  -2.166   0.714  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.284   0.372  -1.375  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.429   0.288  -0.039  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.635  -0.863   1.930  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.250   0.506   0.326  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.360  -1.042  -0.394  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.277   0.192   3.272  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.340   1.364   2.018  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.422   0.760   3.283  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.093  -1.960   3.404  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.556  -0.333   3.824  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.462  -1.060   4.247  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.048  -2.784   4.033  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.848  -2.535   1.597  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.333  -4.959   2.070  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.557  -4.514   3.556  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.394  -4.349   1.960  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.095  -3.531   4.219  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.900  -2.161   3.459  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.409  -1.921   4.382  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.292  -3.021   0.300  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.870  -3.143   1.423  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.587  -2.680   0.008  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.942  -2.975   0.560  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.193  -2.002  -0.912  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.848  -0.610   2.794  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.066  -2.185   2.005  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.642  -1.431   0.579  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.525   0.125   1.431  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.959  -0.945  -0.966  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.203   1.141  -2.025  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.643   3.040  -0.879  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.493   2.253   0.501  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.960   3.543  -0.830  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.621   2.567  -2.295  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.655   1.632   0.439  0.00  0.00           H+0
HETATM  106  H   UNK     0      12.586   2.897  -0.112  0.00  0.00           H+0
HETATM  107  H   UNK     0      10.903   3.449   0.088  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.791   3.746  -1.495  0.00  0.00           H+0
HETATM  109  H   UNK     0      12.952   0.926  -0.455  0.00  0.00           H+0
HETATM  110  H   UNK     0      11.772  -0.334  -1.088  0.00  0.00           H+0
HETATM  111  H   UNK     0      11.502   0.478   0.489  0.00  0.00           H+0
HETATM  112  H   UNK     0      12.096   1.383  -2.737  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.260   0.576  -2.821  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.465  -1.748  -1.745  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.941   1.259   2.017  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.167   1.304   2.074  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.964   2.407   0.952  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.996   1.826  -0.856  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.575   0.673  -2.572  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.676   0.627  -0.722  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.221   1.761   0.528  0.00  0.00           H+0
HETATM  122  H   UNK     0     -11.004  -0.687  -2.435  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.249   1.795  -3.469  0.00  0.00           H+0
HETATM  124  H   UNK     0     -13.214   0.832  -3.591  0.00  0.00           H+0
HETATM  125  H   UNK     0     -15.359   1.604  -2.718  0.00  0.00           H+0
HETATM  126  H   UNK     0     -15.671   2.128  -0.382  0.00  0.00           H+0
HETATM  127  H   UNK     0     -13.742   1.873   1.190  0.00  0.00           H+0
HETATM  128  H   UNK     0     -11.595   1.096   0.366  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   52   63                                             
CONECT    6    5    7   64                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   65   66                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10   67   68   69                                             
CONECT   12   10   70                                                       
CONECT   13   10   14   71   72                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   29   73                                             
CONECT   18   17   19   74   75                                             
CONECT   19   18   20   21   25                                             
CONECT   20   19   76   77   78                                             
CONECT   21   19   22   51                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   79   80                                             
CONECT   24   23   25   81   82                                             
CONECT   25   24   26   19   83                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   84   85   86                                             
CONECT   28   26   87   88   89                                             
CONECT   29   26   30   17   90                                             
CONECT   30   29   91                                                       
CONECT   31   22   32   33   47                                             
CONECT   32   31   92   93   94                                             
CONECT   33   31   34   95   96                                             
CONECT   34   33   35   97   98                                             
CONECT   35   34   36   47   99                                             
CONECT   36   35   37   45  100                                             
CONECT   37   36   38  101  102                                             
CONECT   38   37   39  103  104                                             
CONECT   39   38   40   44  105                                             
CONECT   40   39   41   42   43                                             
CONECT   41   40  106  107  108                                             
CONECT   42   40  109  110  111                                             
CONECT   43   40  112                                                       
CONECT   44   39   45                                                       
CONECT   45   44   46   36  113                                             
CONECT   46   45  114                                                       
CONECT   47   35   48   49   31                                             
CONECT   48   47  115  116  117                                             
CONECT   49   47   50   51  118                                             
CONECT   50   49  119                                                       
CONECT   51   49   21  120  121                                             
CONECT   52    5   53   54  122                                             
CONECT   53   52  123                                                       
CONECT   54   52   55   59                                                  
CONECT   55   54   56  124                                                  
CONECT   56   55   57  125                                                  
CONECT   57   56   58  126                                                  
CONECT   58   57   59  127                                                  
CONECT   59   58   54  128                                                  
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   41                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   45                                                            
CONECT  114   46                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   55                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   59                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  266    0
END
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3D PDB for NP0005415 (Saponaceol B)

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SMILES for NP0005415 (Saponaceol B)
[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(N([H])C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@@]2([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@@]2([H])O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H]
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INCHI for NP0005415 (Saponaceol B)
InChI=1S/C46H69NO12/c1-41(2)31-17-16-28-29(21-32(48)46(8)27(19-20-45(28,46)7)26-15-18-33(42(3,4)55)59-39(26)53)44(31,6)22-30(38(41)52)58-35(50)24-43(5,56)23-34(49)47-36(40(54)57-9)37(51)25-13-11-10-12-14-25/h10-14,26-27,30-33,36-39,48,51-53,55-56H,15-24H2,1-9H3,(H,47,49)/t26-,27-,30-,31+,32+,33-,36-,37-,38+,39-,43+,44-,45+,46+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-14-[(3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)-3-methyl-5-oxopentanimidateGenerator
Chemical FormulaC46H69NO12
Average Mass828.0530 Da
Monoisotopic Mass827.48198 Da
IUPAC Name(2S,4R,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl (3S)-3-hydroxy-4-{[(1R,2R)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate
Traditional Name(2S,4R,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl (3S)-3-hydroxy-4-{[(1R,2R)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate
CAS Registry NumberNot Available
SMILES
COC(=O)C(NC(=O)CC(C)(O)CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H]2CC[C@@H](OC2O)C(C)(C)O)C(C)(C)[C@H]1O)C(O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C46H69NO12/c1-41(2)31-17-16-28-29(21-32(48)46(8)27(19-20-45(28,46)7)26-15-18-33(42(3,4)55)59-39(26)53)44(31,6)22-30(38(41)52)58-35(50)24-43(5,56)23-34(49)47-36(40(54)57-9)37(51)25-13-11-10-12-14-25/h10-14,26-27,30-33,36-39,48,51-53,55-56H,15-24H2,1-9H3,(H,47,49)/t26-,27-,30-,31+,32+,33-,36?,37?,38+,39?,43?,44-,45+,46+/m1/s1
InChI KeyZRYFALPBUPDYAR-AUKXAFPHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tricholoma saponaceumNPAtlas
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
logP3.39ALOGPS
logP2.85ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)11.53ChemAxon
pKa (Strongest Basic)-0.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area212.31 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity217.73 m³·mol⁻¹ChemAxon
Polarizability93.09 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA015886  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445296  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587515  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References