Showing NP-Card for Pardinol C (NP0018065)

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Record Information
Version2.0
Created at2021-01-06 02:40:15 UTC
Updated at2021-07-15 17:27:13 UTC
NP-MRD IDNP0018065
Secondary Accession NumbersNone
Natural Product Identification
Common NamePardinol C
Provided ByNPAtlasNPAtlas Logo
Description Pardinol C is found in Tricholoma pardinum. Based on a literature review very few articles have been published on (3R)-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-[(1S,2S)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]-3-methyl-5-oxopentanimidic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0018065 (Pardinol C)

  Mrv1652307042107393D          

129133  0  0  0  0            999 V2000
    9.8326   -1.5785   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460   -0.8288   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1068   -1.0383   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226   -2.0176   -0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2032   -0.1536    0.8792 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0779   -0.0035    1.5982 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.8492    0.1603    2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -0.3466    3.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762    0.9647    1.6561 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6608    0.5708    0.9751 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9629   -0.4281   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.2264    1.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    1.9335    0.2178 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0622    1.5480   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    2.4364   -1.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    0.3032   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    0.0225   -1.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1544    0.4811   -0.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5551   -2.2472   -0.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0018065 (Pardinol C)

     RDKit          3D

129133  0  0  0  0  0  0  0  0999 V2000
    9.8326   -1.5785   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460   -0.8288   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1068   -1.0383   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226   -2.0176   -0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2032   -0.1536    0.8792 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0018065 (Pardinol C)

  Mrv1652307042107393D          

129133  0  0  0  0            999 V2000
    9.8326   -1.5785   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0779   -0.0035    1.5982 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.8492    0.1603    2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0622    1.5480   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1083    1.5336    0.9988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8838    2.5727    1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359    0.2857    1.2243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2417    0.2836    0.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0778    0.2659   -0.9868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3770   -0.8952   -1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4680    0.1005   -1.5576 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3340   -0.3918   -3.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3253    1.3069   -1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1587   -0.9742   -0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655    0.9519    0.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0529    0.1466   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089    2.1040    0.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6834    3.1354    1.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    1.6267   -0.3763 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4603   -0.5609    1.6731 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5249   -1.7530    2.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6107    0.0744    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5566   -0.5701    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5049    0.1621   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4554    1.5749   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4803    2.2336    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5849    1.4830    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -1.9634   -2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9976   -0.8653   -3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531   -2.4398   -2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487    0.9076    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291   -1.3048    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198    1.7293    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4370    1.7049    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -0.5313   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -1.3659    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -0.0289   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -0.6214    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.6254    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046    2.1201   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    0.8160   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    1.5576   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355    0.1673    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.3554   -2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    0.1966   -2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.3026   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -2.5607    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -2.4090    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -3.6304   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -2.4352   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.5094    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -2.1803    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -1.7072    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -3.4559    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -3.7085   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -4.3909   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -3.8957   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -1.7642   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -1.7035   -3.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    1.9365    2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639    1.3120    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    0.4015    3.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -0.7482    3.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -1.2568    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    0.4486    3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099    1.3354    3.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584    2.5279    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2110    1.8680   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8921    2.2179    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3000    2.8262    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9746    3.5240    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3708   -0.6007    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2069    0.3563    2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9069    1.1422    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8273   -0.6416    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6535    1.1905   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1736   -1.4560   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9866    0.3896   -3.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3570   -0.7331   -3.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6945   -1.3057   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3102    1.8530   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3926    1.0869   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5132    1.7617   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    0.1608    2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4326   -2.5803    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6205   -1.6683    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -0.3248   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1319    2.1820   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855    3.2985    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065    1.9966    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0018065

> <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@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([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/C46H71NO11/c1-26(16-19-33(48)42(4,5)55)28-20-21-45(8)29-17-18-32-41(2,3)39(53)31(23-44(32,7)30(29)22-34(49)46(28,45)9)58-36(51)25-43(6,56)24-35(50)47-37(40(54)57-10)38(52)27-14-12-11-13-15-27/h11-15,26,28,31-34,37-39,48-49,52-53,55-56H,16-25H2,1-10H3,(H,47,50)/t26-,28-,31-,32+,33-,34+,37+,38+,39+,43-,44-,45+,46+/m1/s1

> <INCHI_KEY>
BKWGPNSHTAIBII-FINKOGSESA-N

> <FORMULA>
C46H71NO11

> <MOLECULAR_WEIGHT>
814.07

> <EXACT_MASS>
813.50271211

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.89847955186488

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

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.523454199333335

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.229585189711617

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.643239476387016

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29060099482365775

> <JCHEM_POLAR_SURFACE_AREA>
203.07999999999996

> <JCHEM_REFRACTIVITY>
218.30780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0018065 (Pardinol C)

     RDKit          3D

129133  0  0  0  0  0  0  0  0999 V2000
    9.8326   -1.5785   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460   -0.8288   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1068   -1.0383   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226   -2.0176   -0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2032   -0.1536    0.8792 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0779   -0.0035    1.5982 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492    0.1603    2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -0.3466    3.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762    0.9647    1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    0.5708    0.9751 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9629   -0.4281   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.2264    1.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    1.9335    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0018065 (Pardinol C)

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       9.833  -1.579  -2.655  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.846  -0.829  -1.457  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.107  -1.038  -0.330  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.323  -2.018  -0.359  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.203  -0.154   0.879  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.078  -0.004   1.598  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.849   0.160   2.383  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.821  -0.347   3.494  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.876   0.965   1.656  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.661   0.571   0.975  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.963  -0.428  -0.129  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.610   0.226   1.731  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.218   1.934   0.218  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.062   1.548  -0.535  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.447   2.436  -1.272  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.491   0.303  -0.582  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.335   0.023  -1.428  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.154   0.481  -0.481  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.037  -0.345  -0.878  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.416  -0.311  -2.312  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.224   0.190  -0.118  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.914  -0.586   0.720  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.889  -2.045   0.697  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.941  -2.560  -0.406  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.722  -1.708  -0.318  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.555  -2.247  -0.820  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.543  -2.424   0.351  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.377  -3.626  -1.398  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.246  -1.363  -1.828  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.919  -1.665  -3.135  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.736   0.205   1.659  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.816   1.067   2.443  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.692  -0.475   2.549  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.593   0.771   2.917  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.762   1.398   1.585  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.108   1.534   0.999  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.884   2.573   1.889  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.936   0.286   1.224  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.242   0.284   0.548  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.078   0.266  -0.987  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.377  -0.895  -1.353  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.468   0.101  -1.558  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.334  -0.392  -3.030  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.325   1.307  -1.544  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.159  -0.974  -0.960  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.665   0.952   0.693  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.053   0.147  -0.503  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.809   2.104   0.158  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.683   3.135   1.067  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.538   1.627  -0.376  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.460  -0.561   1.673  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.525  -1.753   2.183  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.611   0.074   0.982  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.557  -0.570   0.289  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.505   0.162  -0.451  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.455   1.575  -0.442  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.480   2.234   0.278  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.585   1.483   0.971  0.00  0.00           C+0
HETATM   59  H   UNK     0       8.784  -1.963  -2.799  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.998  -0.865  -3.474  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.553  -2.440  -2.650  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.549   0.908   0.465  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.029  -1.305   1.801  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.520   1.729   2.527  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.437   1.705   0.989  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.083  -0.531  -0.206  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.541  -1.366   0.121  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.620  -0.029  -1.084  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.604  -0.621   2.214  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.014   2.625   1.042  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.105   2.120  -0.379  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.300   0.816  -2.160  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.050   1.558  -0.633  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.436   0.167   0.554  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.716   0.355  -2.876  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.416   0.197  -2.496  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.592  -1.303  -2.776  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.857  -2.561   0.621  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.413  -2.409   1.657  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.749  -3.630  -0.201  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.500  -2.435  -1.356  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.579  -1.509   0.791  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.001  -2.180   1.274  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.361  -1.707   0.239  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.945  -3.456   0.408  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.321  -3.708  -2.222  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.266  -4.391  -0.596  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.409  -3.896  -1.822  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.354  -1.764  -1.792  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.682  -1.704  -3.761  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.248   1.937   2.954  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.864   1.312   1.959  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.473   0.402   3.317  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.199  -0.748   3.484  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.290  -1.257   2.099  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.496   0.449   3.423  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.010   1.335   3.664  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.458   2.528   1.814  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.211   1.868  -0.002  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.892   2.218   2.116  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.300   2.826   2.777  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.975   3.524   1.278  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.371  -0.601   1.037  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.207   0.356   2.345  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.907   1.142   0.766  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.827  -0.642   0.756  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.653   1.190  -1.299  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.174  -1.456  -0.551  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.987   0.390  -3.697  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.357  -0.733  -3.299  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.694  -1.306  -2.995  0.00  0.00           H+0
HETATM  112  H   UNK     0     -11.310   1.853  -2.533  0.00  0.00           H+0
HETATM  113  H   UNK     0     -12.393   1.087  -1.344  0.00  0.00           H+0
HETATM  114  H   UNK     0     -11.007   2.076  -0.810  0.00  0.00           H+0
HETATM  115  H   UNK     0     -11.654  -0.629  -0.149  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.174  -0.277  -1.023  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.723  -0.686  -0.355  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.452   0.875  -1.280  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.395   2.548  -0.678  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.834   3.666   0.982  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.711   2.297  -0.048  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.513   1.762  -1.510  0.00  0.00           H+0
HETATM  123  H   UNK     0      10.329   0.161   2.613  0.00  0.00           H+0
HETATM  124  H   UNK     0      10.433  -2.580   1.702  0.00  0.00           H+0
HETATM  125  H   UNK     0      12.620  -1.668   0.279  0.00  0.00           H+0
HETATM  126  H   UNK     0      14.263  -0.325  -1.018  0.00  0.00           H+0
HETATM  127  H   UNK     0      14.132   2.182  -0.990  0.00  0.00           H+0
HETATM  128  H   UNK     0      12.386   3.299   0.291  0.00  0.00           H+0
HETATM  129  H   UNK     0      10.806   1.997   1.565  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51   62                                             
CONECT    6    5    7   63                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   64   65                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10   66   67   68                                             
CONECT   12   10   69                                                       
CONECT   13   10   14   70   71                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   29   72                                             
CONECT   18   17   19   73   74                                             
CONECT   19   18   20   21   25                                             
CONECT   20   19   75   76   77                                             
CONECT   21   19   22   50                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   78   79                                             
CONECT   24   23   25   80   81                                             
CONECT   25   24   26   19   82                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   83   84   85                                             
CONECT   28   26   86   87   88                                             
CONECT   29   26   30   17   89                                             
CONECT   30   29   90                                                       
CONECT   31   22   32   33   46                                             
CONECT   32   31   91   92   93                                             
CONECT   33   31   34   94   95                                             
CONECT   34   33   35   96   97                                             
CONECT   35   34   36   46   98                                             
CONECT   36   35   37   38   99                                             
CONECT   37   36  100  101  102                                             
CONECT   38   36   39  103  104                                             
CONECT   39   38   40  105  106                                             
CONECT   40   39   41   42  107                                             
CONECT   41   40  108                                                       
CONECT   42   40   43   44   45                                             
CONECT   43   42  109  110  111                                             
CONECT   44   42  112  113  114                                             
CONECT   45   42  115                                                       
CONECT   46   35   47   48   31                                             
CONECT   47   46  116  117  118                                             
CONECT   48   46   49   50  119                                             
CONECT   49   48  120                                                       
CONECT   50   48   21  121  122                                             
CONECT   51    5   52   53  123                                             
CONECT   52   51  124                                                       
CONECT   53   51   54   58                                                  
CONECT   54   53   55  125                                                  
CONECT   55   54   56  126                                                  
CONECT   56   55   57  127                                                  
CONECT   57   56   58  128                                                  
CONECT   58   57   53  129                                                  
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   52                                                            
CONECT  125   54                                                            
CONECT  126   55                                                            
CONECT  127   56                                                            
CONECT  128   57                                                            
CONECT  129   58                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  266    0
END
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3D PDB for NP0018065 (Pardinol C)

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SMILES for NP0018065 (Pardinol C)
[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@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([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 NP0018065 (Pardinol C)
InChI=1S/C46H71NO11/c1-26(16-19-33(48)42(4,5)55)28-20-21-45(8)29-17-18-32-41(2,3)39(53)31(23-44(32,7)30(29)22-34(49)46(28,45)9)58-36(51)25-43(6,56)24-35(50)47-37(40(54)57-10)38(52)27-14-12-11-13-15-27/h11-15,26,28,31-34,37-39,48-49,52-53,55-56H,16-25H2,1-10H3,(H,47,50)/t26-,28-,31-,32+,33-,34+,37+,38+,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]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-[(1S,2S)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]-3-methyl-5-oxopentanimidateGenerator
Chemical FormulaC46H71NO11
Average Mass814.0700 Da
Monoisotopic Mass813.50271 Da
IUPAC Name(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl (3R)-3-hydroxy-4-{[(1S,2S)-1-hydroxy-3-methoxy-3-oxo-1-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]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl (3R)-3-hydroxy-4-{[(1S,2S)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate
CAS Registry NumberNot Available
SMILES
COC(=O)[C@@H](NC(=O)C[C@@](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](C)CC[C@@H](O)C(C)(C)O)C(C)(C)[C@H]1O)[C@@H](O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C46H71NO11/c1-26(16-19-33(48)42(4,5)55)28-20-21-45(8)29-17-18-32-41(2,3)39(53)31(23-44(32,7)30(29)22-34(49)46(28,45)9)58-36(51)25-43(6,56)24-35(50)47-37(40(54)57-10)38(52)27-14-12-11-13-15-27/h11-15,26,28,31-34,37-39,48-49,52-53,55-56H,16-25H2,1-10H3,(H,47,50)/t26-,28-,31-,32+,33-,34+,37+,38+,39+,43-,44-,45+,46+/m1/s1
InChI KeyBKWGPNSHTAIBII-FINKOGSESA-N
Experimental Spectra
Not Available
Predicted Spectra
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
logP4.06ALOGPS
logP3.52ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)11.64ChemAxon
pKa (Strongest Basic)-0.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area203.08 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity218.31 m³·mol⁻¹ChemAxon
Polarizability91.9 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA023746  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442407  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139590998  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References