NP-MRD: Showing NP-Card for Lichenicolin B (NP0006214)

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Record Information

Version

2.0

Created at

2020-12-09 03:14:47 UTC

Updated at

2021-07-15 16:54:09 UTC

NP-MRD ID

NP0006214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lichenicolin B

Provided By

NPAtlas

Description

Lichenicolin B is found in Unknown-fungus sp. LL-RB0668. Based on a literature review very few articles have been published on Lichenicolin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

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M  END

     RDKit          3D

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 28 57  1  1
 29 58  1  0
 29 59  1  0
 30 60  1  6
 31 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  1
 41 65  1  1
 42 66  1  0
 42 67  1  0
 43 68  1  6
 44 69  1  0
 44 70  1  0
 44 71  1  0
 46 72  1  6
M  END


  Mrv1652306242118263D          

 72 79  0  0  0  0            999 V2000
    0.3493   -0.8399   -3.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.3784   -2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -0.1289   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.3359   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -0.0972   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -0.3112   -1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   -0.0821   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496    0.3651    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    0.6029    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    1.0465    2.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.3591    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    0.5655    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    1.0076    1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6951   -3.6184    0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2287   -0.6757    1.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0166    0.6249    0.3665 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6044    2.0408    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3956    2.8155    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911    0.6136    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212    1.0294    3.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2281    0.3515   -0.1928 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7607    0.7680   -1.5495 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3508   -0.0689   -2.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    0.6432   -1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345   -0.3313   -0.6577 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8858   -0.0893   -4.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3305    1.1512    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2967    2.1577    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1111    0.8677    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3222   -1.3361    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0777   -0.3361   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069    1.8344   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961    0.1834   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467   -1.1302   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784   -0.0407   -3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -1.3568   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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 11 12  1  0  0  0  0
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 16 18  1  0  0  0  0
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 22 23  2  0  0  0  0
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 32 33  1  0  0  0  0
 19 34  1  0  0  0  0
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  8 38  1  0  0  0  0
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 14  3  1  0  0  0  0
 36 15  1  0  0  0  0
 46 41  1  0  0  0  0
 11  5  1  0  0  0  0
 23 18  1  0  0  0  0
 33 28  1  0  0  0  0
 46  7  1  0  0  0  0
 33 21  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  4 50  1  0  0  0  0
  6 51  1  0  0  0  0
 10 52  1  0  0  0  0
 13 53  1  0  0  0  0
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 44 70  1  0  0  0  0
 44 71  1  0  0  0  0
 46 72  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0006214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@]3([H])C([H])([H])[C@]([H])(O[C@]3([H])C2=C([H])C2=C1C(O[H])=C(C(=O)C2=O)C1=C(O[H])C2=C(O[H])C3=C(C([H])=C2C([H])=C1OC([H])([H])[H])[C@@]1([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])OC3=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H26O13/c1-9-4-16-30(43-9)13-6-11-7-15(42-3)22(26(36)18(11)25(35)20(13)32(40)45-16)23-28(38)19-12(24(34)29(23)39)8-14-21(27(19)37)33(41)46-17-5-10(2)44-31(14)17/h6-10,16-17,30-31,35-38H,4-5H2,1-3H3/t9-,10-,16-,17-,30-,31-/m1/s1

> <INCHI_KEY>
FUPVZZMBEOVWCT-CWFVKZMHSA-N

> <FORMULA>
C33H26O13

> <MOLECULAR_WEIGHT>
630.558

> <EXACT_MASS>
630.137340897

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
63.85793140566162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11R,13R,15R)-5-[(11R,13R,15R)-2,4-dihydroxy-6-methoxy-13-methyl-17-oxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),2,4,6,8-pentaen-5-yl]-2,4-dihydroxy-13-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),2,4,8-tetraene-6,7,17-trione

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
4.206495017666667

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.802017326740569

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.496565962303682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8683973630805224

> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997

> <JCHEM_REFRACTIVITY>
157.9235

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R,13R,15R)-5-[(11R,13R,15R)-2,4-dihydroxy-6-methoxy-13-methyl-17-oxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),2,4,6,8-pentaen-5-yl]-2,4-dihydroxy-13-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),2,4,8-tetraene-6,7,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 79  0  0  0  0  0  0  0  0999 V2000
    0.3493   -0.8399   -3.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.3784   -2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -0.1289   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.3359   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -0.0972   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -0.3112   -1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   -0.0821   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496    0.3651    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    0.6029    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    1.0465    2.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.3591    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    0.5655    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    1.0076    1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.3201   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.5316    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -0.5177   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -1.7805   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8071   -1.4959    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -2.6923   -0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6044    2.0408    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    3.1598    0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2911    0.6136    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212    1.0294    3.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000    0.3862    1.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0166   -0.2995    0.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2281    0.3515   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7607    0.7680   -1.5495 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3508   -0.0689   -2.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    0.6432   -1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345   -0.3313   -0.6577 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8858   -0.0893   -4.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6074   -1.0452   -4.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8948    1.2736    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    1.1512    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -2.4936    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    1.9801    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -3.5883   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7668   -1.3852    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8374   -0.5508    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6713   -1.3867    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6629    0.6896   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6253    2.6795    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9696    1.6133    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2967    2.1577    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1111    0.8677    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3222   -1.3361    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4622    1.2615    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0777   -0.3361   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069    1.8344   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961    0.1834   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467   -1.1302   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784   -0.0407   -3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -1.3568   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  1  0
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 22 25  1  0
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 30 32  1  0
 32 33  1  0
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  8 38  1  0
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 44 71  1  0
 46 72  1  6
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.349  -0.840  -3.787  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.058  -0.378  -2.498  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.008  -0.129  -1.529  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.326  -0.336  -1.815  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.297  -0.097  -0.873  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.633  -0.311  -1.181  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.631  -0.082  -0.262  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.250   0.365   0.968  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.915   0.603   1.347  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.676   1.046   2.599  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.949   0.359   0.391  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.602   0.566   0.673  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.251   1.008   1.922  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.654   0.320  -0.292  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.750   0.532   0.019  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.538  -0.518  -0.060  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.066  -1.781  -0.419  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.949  -0.378   0.230  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.464   0.846   0.582  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.789   1.000   0.860  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.634  -0.104   0.785  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.151  -1.357   0.432  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.807  -1.496   0.154  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.257  -2.692  -0.200  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.100  -2.458   0.370  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.695  -3.618   0.051  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.429  -2.213   0.661  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.796  -1.125   1.448  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.229  -0.676   1.109  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.017   0.625   0.367  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.232   1.827   1.264  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.695   0.597  -0.035  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.044   0.138   1.103  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.604   2.041   0.674  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.074   3.160   0.995  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.202   1.858   0.378  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.396   2.816   0.425  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.291   0.614   1.953  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.021   1.029   3.116  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.600   0.386   1.597  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.017  -0.300   0.459  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.228   0.352  -0.193  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.761   0.768  -1.550  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.351  -0.069  -2.659  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.382   0.643  -1.581  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.035  -0.331  -0.658  0.00  0.00           C+0
HETATM   47  H   UNK     0       0.886  -0.089  -4.403  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.919  -1.801  -3.784  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.607  -1.045  -4.308  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.655  -0.694  -2.789  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.855  -0.666  -2.175  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.895   1.274   3.079  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.331   1.151   2.264  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.979  -2.494   0.285  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.169   1.980   1.136  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.556  -3.588  -0.331  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.767  -1.385   2.507  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.837  -0.551   2.017  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.671  -1.387   0.380  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.663   0.690  -0.535  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.625   2.680   0.926  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.970   1.613   2.313  0.00  0.00           H+0
HETATM   63  H   UNK     0     -10.297   2.158   1.198  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.111   0.868   1.937  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.322  -1.336   0.771  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.462   1.262   0.410  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.078  -0.336  -0.272  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.007   1.834  -1.740  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.396   0.183  -2.882  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.347  -1.130  -2.309  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.678  -0.041  -3.540  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.054  -1.357  -1.110  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   50                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   51                                                  
CONECT    7    6    8   46                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   52                                                       
CONECT   11    9   12    5                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   53                                                       
CONECT   14   12   15    3                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   54                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20   34                                                  
CONECT   20   19   21   55                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24   18                                                  
CONECT   24   23   56                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33   57                                             
CONECT   29   28   30   58   59                                             
CONECT   30   29   31   32   60                                             
CONECT   31   30   61   62   63                                             
CONECT   32   30   33                                                       
CONECT   33   32   28   21   64                                             
CONECT   34   19   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   15                                                  
CONECT   37   36                                                            
CONECT   38    8   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   46   65                                             
CONECT   42   41   43   66   67                                             
CONECT   43   42   44   45   68                                             
CONECT   44   43   69   70   71                                             
CONECT   45   43   46                                                       
CONECT   46   45   41    7   72                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    6                                                            
CONECT   52   10                                                            
CONECT   53   13                                                            
CONECT   54   17                                                            
CONECT   55   20                                                            
CONECT   56   24                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   31                                                            
CONECT   64   33                                                            
CONECT   65   41                                                            
CONECT   66   42                                                            
CONECT   67   42                                                            
CONECT   68   43                                                            
CONECT   69   44                                                            
CONECT   70   44                                                            
CONECT   71   44                                                            
CONECT   72   46                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  158    0
END

RDKit          3D

72 79  0  0  0  0  0  0  0  0999 V2000
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    5.6310   -0.0821   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496    0.3651    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    0.6029    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    1.0465    2.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.3591    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    0.5655    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    1.0076    1.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.3201   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.5316    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0166    0.6249    0.3665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2324    1.8270    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2911    0.6136    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212    1.0294    3.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000    0.3862    1.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0166   -0.2995    0.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2281    0.3515   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7607    0.7680   -1.5495 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3508   -0.0689   -2.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    0.6432   -1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345   -0.3313   -0.6577 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8858   -0.0893   -4.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -1.8010   -3.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6629    0.6896   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6253    2.6795    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9696    1.6133    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2967    2.1577    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1111    0.8677    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3222   -1.3361    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4622    1.2615    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0777   -0.3361   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069    1.8344   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961    0.1834   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467   -1.1302   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784   -0.0407   -3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -1.3568   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 19 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
  8 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 14  3  1  0
 36 15  1  0
 46 41  1  0
 11  5  1  0
 23 18  1  0
 33 28  1  0
 46  7  1  0
 33 21  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  6 51  1  0
 10 52  1  0
 13 53  1  0
 17 54  1  0
 20 55  1  0
 24 56  1  0
 28 57  1  1
 29 58  1  0
 29 59  1  0
 30 60  1  6
 31 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  1
 41 65  1  1
 42 66  1  0
 42 67  1  0
 43 68  1  6
 44 69  1  0
 44 70  1  0
 44 71  1  0
 46 72  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₂₆O₁₃

Average Mass

630.5580 Da

Monoisotopic Mass

630.13734 Da

IUPAC Name

(11R,13R,15R)-5-[(11R,13R,15R)-2,4-dihydroxy-6-methoxy-13-methyl-17-oxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),2,4,6,8-pentaen-5-yl]-2,4-dihydroxy-13-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),2,4,8-tetraene-6,7,17-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=CC3=C(C(=O)O[C@@H]4C[C@@H](C)O[C@H]34)C(O)=C2C(O)=C1C1=C(O)C2=C(O)C3=C(C=C2C(=O)C1=O)[C@H]1O[C@H](C)C[C@H]1OC3=O

InChI Identifier

InChI=1S/C33H26O13/c1-9-4-16-30(43-9)13-6-11-7-15(42-3)22(26(36)18(11)25(35)20(13)32(40)45-16)23-28(38)19-12(24(34)29(23)39)8-14-21(27(19)37)33(41)46-17-5-10(2)44-31(14)17/h6-10,16-17,30-31,35-38H,4-5H2,1-3H3/t9-,10-,16-,17-,30-,31-/m1/s1

InChI Key

FUPVZZMBEOVWCT-CWFVKZMHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Unknown-fungus sp. LL-RB0668	NPAtlas	16466027

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.13	ALOGPS
logP	4.21	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	5.5	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	195.35 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	157.92 m³·mol⁻¹	ChemAxon
Polarizability	63.86 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016502

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9867774

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11693047

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lichenicolin B (NP0006214)

MOL for NP0006214 (Lichenicolin B)

3D MOL for NP0006214 (Lichenicolin B)

3D SDF for NP0006214 (Lichenicolin B)

3D-SDF for NP0006214 (Lichenicolin B)

PDB for NP0006214 (Lichenicolin B)

3D PDB for NP0006214 (Lichenicolin B)

SMILES for NP0006214 (Lichenicolin B)

INCHI for NP0006214 (Lichenicolin B)

Structure for NP0006214 (Lichenicolin B)

3D Structure for NP0006214 (Lichenicolin B)