Np mrd loader

Showing NP-Card for Pardinol B (NP0018064)

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Record Information
Version1.0
Created at2021-01-06 02:40:12 UTC
Updated at2021-07-15 17:27:12 UTC
NP-MRD IDNP0018064
Secondary Accession NumbersNone
Natural Product Identification
Common NamePardinol B
Provided ByNPAtlasNPAtlas Logo
Description Pardinol B is found in Tricholoma pardinum. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on Pardinol B (PMID: 29758519) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0018064 (Pardinol B)


  Mrv1652307042107393D          

128132  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0018064 (Pardinol B)

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   13.3293    1.5814   -2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3666    1.2302   -1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0778    0.8489   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937    0.7975   -3.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758    0.5054   -0.7757 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8613   -0.6028   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765   -1.1314    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0018064 (Pardinol B)


  Mrv1652307042107393D          

128132  0  0  0  0            999 V2000
   13.3293    1.5814   -2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1946   -2.2697   -1.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6066   -2.4591   -0.4613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9467   -1.1465    0.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3350   -0.7585   -0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6195   -0.5611   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8001    0.4792    0.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2401    0.8188    0.2803 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1857   -0.2572    0.7245 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1176   -0.4603    2.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6323    0.0732    0.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5483   -1.0458    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8729    0.2055   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0734    1.2286    1.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153   -0.2584    0.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7557    0.4794   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521    0.7144    1.0773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1036    0.4629    2.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    0.9481    1.3607 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2086    0.9208   -3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1120    2.6036   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3586    1.4536   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386    1.4658   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924   -0.2990    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0752   -1.4629   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0348    0.1511    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109   -0.8796    4.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2511   -2.7545    4.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027   -3.6052    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.5801   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7526   -0.8086   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -0.1727   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407    0.2908   -2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868    2.3827   -3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    3.5779   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581    3.4311   -3.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002    0.4347   -2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939    3.0338   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    3.2987   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    0.1305    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    2.3775    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    2.4526    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    1.5509    2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -0.1649    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    2.0146   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    2.7745    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    2.1245   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -2.1277   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.5982   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -1.3434   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    0.3444   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -1.4097    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.7417   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337   -0.4580   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    0.0317   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -2.7388    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -2.0448    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -1.8246    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -3.1077    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -1.6273    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.9798    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -1.9796   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -3.2576   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5155   -3.3116    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3201   -2.7874   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -1.3948    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9886   -1.5883    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0612   -1.2184   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6847   -0.8029   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5305    0.5296   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8038    0.2848    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2220    1.3904    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3952    1.1584   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4811    1.7107    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9574   -1.1906    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4032   -1.1284    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5482   -0.6001    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2197   -1.5257    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6995   -1.7800    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6679   -0.7541   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4082    1.0791   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9859    0.3468   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3793    0.9668    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139    0.8987   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3897    1.4014   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -0.1140   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3864    1.2880    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    0.7266    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57128  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H71NO10/c1-27(16-19-35(49)42(4,5)54)29-20-21-45(8)30-17-18-34-41(2,3)39(33(48)24-44(34,7)31(30)23-36(50)46(29,45)9)57-38(52)26-43(6,55)25-37(51)47-32(40(53)56-10)22-28-14-12-11-13-15-28/h11-15,27,29,32-36,39,48-50,54-55H,16-26H2,1-10H3,(H,47,51)/t27-,29-,32+,33-,34+,35-,36+,39+,43-,44-,45+,46+/m1/s1

> <INCHI_KEY>
SQNYMOOHDNIIRY-LNKFQWMJSA-N

> <FORMULA>
C46H71NO10

> <MOLECULAR_WEIGHT>
798.071

> <EXACT_MASS>
797.50779749

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
91.49489430617633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.442450346333336

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.646139821620821

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.268787773597783

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2901024042477566

> <JCHEM_POLAR_SURFACE_AREA>
182.84999999999997

> <JCHEM_REFRACTIVITY>
217.10030000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0018064 (Pardinol B)

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   13.3293    1.5814   -2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3666    1.2302   -1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0778    0.8489   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937    0.7975   -3.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758    0.5054   -0.7757 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8613   -0.6028   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765   -1.1314    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3650   -0.6563    2.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -1.2366    3.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7899   -2.2976    3.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5930   -2.7862    1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   -2.1874    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8985    0.1497   -1.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7921    1.0235   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9513    2.1714   -0.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535    0.6914   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    1.8428   -1.9631 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0018064 (Pardinol B)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      13.329   1.581  -2.627  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.367   1.230  -1.663  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.078   0.849  -1.947  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.694   0.798  -3.129  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.176   0.505  -0.776  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.861  -0.603  -0.055  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.177  -1.131   1.129  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.365  -0.656   2.405  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.679  -1.237   3.441  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.790  -2.298   3.255  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.593  -2.786   1.958  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.292  -2.187   0.941  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.899   0.150  -1.315  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.792   1.024  -1.310  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.951   2.171  -0.815  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.454   0.691  -1.849  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.527   1.843  -1.963  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.139   2.882  -2.907  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.375   1.390  -2.632  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.070   2.468  -0.693  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.334   1.571   0.225  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.971   0.934   1.091  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.958   1.411   0.163  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.219   0.554   1.050  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.296   1.340   1.911  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.769   1.522   3.212  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.119   0.833   1.984  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.582   0.670   0.553  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.430   1.935  -0.217  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.036   0.304   0.498  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.403  -0.631  -0.358  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.642  -1.025  -1.561  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.189  -0.602  -1.473  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.176  -0.496   0.001  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.615  -0.566   0.290  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.365  -0.670  -1.051  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.981  -1.881   0.999  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.670  -1.295  -0.042  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.508  -2.019   1.273  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.195  -2.270  -1.026  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.607  -2.459  -0.461  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.947  -1.147   0.222  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.335  -0.759  -0.098  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.620  -0.561  -1.565  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.800   0.479   0.609  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.240   0.819   0.280  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.186  -0.257   0.725  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.118  -0.460   2.110  0.00  0.00           O+0
HETATM   49  C   UNK     0     -11.632   0.073   0.399  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.548  -1.046   0.880  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.873   0.206  -1.078  0.00  0.00           C+0
HETATM   52  O   UNK     0     -12.073   1.229   1.032  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.815  -0.258   0.013  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.756   0.479  -1.303  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.452   0.714   1.077  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.104   0.463   2.293  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.021   0.948   1.361  0.00  0.00           C+0
HETATM   58  H   UNK     0      13.209   0.921  -3.533  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.112   2.604  -2.976  0.00  0.00           H+0
HETATM   60  H   UNK     0      14.359   1.454  -2.231  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.139   1.466  -0.206  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.892  -0.299   0.300  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.075  -1.463  -0.741  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.035   0.151   2.580  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.811  -0.880   4.459  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.251  -2.755   4.059  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.903  -3.605   1.839  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.126  -2.580  -0.061  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.753  -0.809  -1.746  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.002  -0.173  -1.311  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.641   0.291  -2.888  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.787   2.383  -3.663  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.722   3.578  -2.298  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.358   3.431  -3.470  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.400   0.435  -2.818  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.894   3.034  -0.161  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.332   3.299  -0.929  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.012   0.131   1.734  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.236   2.377   1.470  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.623   2.453   3.526  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.720   1.551   2.547  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.070  -0.165   2.476  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.460   2.015  -0.842  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.513   2.775   0.531  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.313   2.124  -0.900  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.641  -2.128  -1.684  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.139  -0.598  -2.451  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.478  -1.343  -1.949  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.088   0.344  -2.020  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.317  -1.410   0.460  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.385  -1.742  -1.403  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.434  -0.458  -0.819  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.998   0.032  -1.796  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.432  -2.739   0.563  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.078  -2.045   0.965  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.703  -1.825   2.073  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.721  -3.108   1.193  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.102  -1.627   2.099  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.434  -1.980   1.630  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.180  -1.980  -2.071  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.644  -3.258  -0.987  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.516  -3.312   0.264  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.320  -2.787  -1.207  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.966  -1.395   1.331  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.989  -1.588   0.243  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.061  -1.218  -2.243  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.685  -0.803  -1.742  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.531   0.530  -1.855  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.804   0.285   1.726  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.222   1.390   0.351  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.395   1.158  -0.740  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.481   1.711   0.938  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.957  -1.191   0.194  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.403  -1.128   2.279  0.00  0.00           H+0
HETATM  115  H   UNK     0     -13.548  -0.600   1.044  0.00  0.00           H+0
HETATM  116  H   UNK     0     -12.220  -1.526   1.799  0.00  0.00           H+0
HETATM  117  H   UNK     0     -12.700  -1.780   0.034  0.00  0.00           H+0
HETATM  118  H   UNK     0     -11.668  -0.754  -1.605  0.00  0.00           H+0
HETATM  119  H   UNK     0     -11.408   1.079  -1.533  0.00  0.00           H+0
HETATM  120  H   UNK     0     -12.986   0.347  -1.203  0.00  0.00           H+0
HETATM  121  H   UNK     0     -12.379   0.967   1.958  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.714   0.899  -1.434  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.390   1.401  -1.193  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.953  -0.114  -2.188  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.896   1.710   0.753  0.00  0.00           H+0
HETATM  126  H   UNK     0      -5.386   1.288   2.752  0.00  0.00           H+0
HETATM  127  H   UNK     0      -2.788   0.727   2.452  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.785   2.061   1.313  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13   61                                             
CONECT    6    5    7   62   63                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   64                                                  
CONECT    9    8   10   65                                                  
CONECT   10    9   11   66                                                  
CONECT   11   10   12   67                                                  
CONECT   12   11    7   68                                                  
CONECT   13    5   14   69                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   70   71                                             
CONECT   17   16   18   19   20                                             
CONECT   18   17   72   73   74                                             
CONECT   19   17   75                                                       
CONECT   20   17   21   76   77                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   35   78                                             
CONECT   25   24   26   27   79                                             
CONECT   26   25   80                                                       
CONECT   27   25   28   81   82                                             
CONECT   28   27   29   30   34                                             
CONECT   29   28   83   84   85                                             
CONECT   30   28   31   57                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   86   87                                             
CONECT   33   32   34   88   89                                             
CONECT   34   33   35   28   90                                             
CONECT   35   34   36   37   24                                             
CONECT   36   35   91   92   93                                             
CONECT   37   35   94   95   96                                             
CONECT   38   31   39   40   53                                             
CONECT   39   38   97   98   99                                             
CONECT   40   38   41  100  101                                             
CONECT   41   40   42  102  103                                             
CONECT   42   41   43   53  104                                             
CONECT   43   42   44   45  105                                             
CONECT   44   43  106  107  108                                             
CONECT   45   43   46  109  110                                             
CONECT   46   45   47  111  112                                             
CONECT   47   46   48   49  113                                             
CONECT   48   47  114                                                       
CONECT   49   47   50   51   52                                             
CONECT   50   49  115  116  117                                             
CONECT   51   49  118  119  120                                             
CONECT   52   49  121                                                       
CONECT   53   42   54   55   38                                             
CONECT   54   53  122  123  124                                             
CONECT   55   53   56   57  125                                             
CONECT   56   55  126                                                       
CONECT   57   55   30  127  128                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   54                                                            
CONECT  123   54                                                            
CONECT  124   54                                                            
CONECT  125   55                                                            
CONECT  126   56                                                            
CONECT  127   57                                                            
CONECT  128   57                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  264    0
END
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3D PDB for NP0018064 (Pardinol B)

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SMILES for NP0018064 (Pardinol B)
[H]O[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0018064 (Pardinol B)
InChI=1S/C46H71NO10/c1-27(16-19-35(49)42(4,5)54)29-20-21-45(8)30-17-18-34-41(2,3)39(33(48)24-44(34,7)31(30)23-36(50)46(29,45)9)57-38(52)26-43(6,55)25-37(51)47-32(40(53)56-10)22-28-14-12-11-13-15-28/h11-15,27,29,32-36,39,48-50,54-55H,16-26H2,1-10H3,(H,47,51)/t27-,29-,32+,33-,34+,35-,36+,39+,43-,44-,45+,46+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(3R)-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-3-methyl-5-oxopentanimidateGenerator
Chemical FormulaC46H71NO10
Average Mass798.0710 Da
Monoisotopic Mass797.50780 Da
IUPAC Name(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3R)-3-hydroxy-4-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate
Traditional Name(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3R)-3-hydroxy-4-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate
CAS Registry NumberNot Available
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C[C@@](C)(O)CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)[C@@H](CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CC[C@@H](O)C(C)(C)O)C1(C)C
InChI Identifier
InChI=1S/C46H71NO10/c1-27(16-19-35(49)42(4,5)54)29-20-21-45(8)30-17-18-34-41(2,3)39(33(48)24-44(34,7)31(30)23-36(50)46(29,45)9)57-38(52)26-43(6,55)25-37(51)47-32(40(53)56-10)22-28-14-12-11-13-15-28/h11-15,27,29,32-36,39,48-50,54-55H,16-26H2,1-10H3,(H,47,51)/t27-,29-,32+,33-,34+,35-,36+,39+,43-,44-,45+,46+/m1/s1
InChI KeySQNYMOOHDNIIRY-LNKFQWMJSA-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 pardinumNPAtlas
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
logP4.74ALOGPS
logP4.44ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)12.27ChemAxon
pKa (Strongest Basic)-0.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area182.85 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity217.1 m³·mol⁻¹ChemAxon
Polarizability91.49 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA023745  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442406  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139590997  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhang SB, Li ZH, Stadler M, Chen HP, Huang Y, Gan XQ, Feng T, Liu JK: Lanostane triterpenoids from Tricholoma pardinum with NO production inhibitory and cytotoxic activities. Phytochemistry. 2018 Aug;152:105-112. doi: 10.1016/j.phytochem.2018.05.002. Epub  2018 May 21. [PubMed:29758519  ] 
  2. Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398  ] 
  3. Authors unspecified: Ozanimod. 2012. [PubMed:34383397  ] 
  4. Authors unspecified: Ponesimod. 2012. [PubMed:34383396  ] 
  5. Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147  ] 
  6. Rossouw HM, Nagel SE, Pillay TS: Comparability of 11 different equations for estimating LDL cholesterol on different analysers. Clin Chem Lab Med. 2021 Aug 11. pii: cclm-2021-0747. doi: 10.1515/cclm-2021-0747. [PubMed:34384146  ] 
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