NP-MRD: Showing NP-Card for Selligueain B (NP0056417)

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Record Information

Version

2.0

Created at

2022-04-28 02:12:25 UTC

Updated at

2022-04-28 02:12:25 UTC

NP-MRD ID

NP0056417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Selligueain B

Description

Selligueain B is found in Selliguea feei. Based on a literature review very few articles have been published on methyl 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204122D          

 65 74  0  0  1  0            999 V2000
   -1.6425   10.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   11.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   11.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   10.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    9.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    8.7962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3234    9.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2196    9.0776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4331    8.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    7.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    8.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    7.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    6.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    7.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    7.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    8.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    7.8682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7103    7.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9959    6.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9959    5.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    5.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    4.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    4.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    5.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    5.3932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1393    4.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    4.1557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    3.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    4.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    5.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    6.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    7.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827    6.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827    5.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    5.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    7.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    3.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    5.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    9.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    8.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    7.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    9.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    5.9633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    9.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    8.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    7.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3085    7.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108    8.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    9.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287    8.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   10.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   12.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 37  1  6  0  0  0
 29 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
 25 45  1  0  0  0  0
 23 46  1  0  0  0  0
 20 47  1  6  0  0  0
 19 48  1  6  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
 51 54  1  0  0  0  0
 15 55  1  0  0  0  0
  9 56  1  6  0  0  0
  8 57  1  1  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 57 62  1  0  0  0  0
 60 63  1  0  0  0  0
  4 64  1  0  0  0  0
  2 65  1  0  0  0  0
M  END

     RDKit          3D

105114  0  0  0  0  0  0  0  0999 V2000
    9.6657    3.0917   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563    2.8663   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0835    1.3728   -0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6667    1.3087   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    2.2601   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903    3.3634   -1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8611    4.9858    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2301    5.8130   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    3.4009   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6219    1.0885   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146   -1.8824    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    1.0933    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    1.6033    4.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4574   -0.6455    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 61101  1  0
 62102  1  0
 63103  1  0
M  END


  Mrv1652304282204122D          

 65 74  0  0  1  0            999 V2000
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    3.1393    9.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    8.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    7.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    9.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    5.9633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    9.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    8.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    7.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3085    7.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108    8.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    9.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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 10  5  1  6  0  0  0
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 12 14  1  0  0  0  0
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 11 17  1  0  0  0  0
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 16 21  1  0  0  0  0
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 35 36  1  0  0  0  0
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 39 40  1  0  0  0  0
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 41 44  1  0  0  0  0
 25 45  1  0  0  0  0
 23 46  1  0  0  0  0
 20 47  1  6  0  0  0
 19 48  1  6  0  0  0
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 51 54  1  0  0  0  0
 15 55  1  0  0  0  0
  9 56  1  6  0  0  0
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 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
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 57 62  1  0  0  0  0
 60 63  1  0  0  0  0
  4 64  1  0  0  0  0
  2 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@@H]1[C@@H](O)[C@H](OC2=C1C(O)=CC(O)=C2[C@@H]1[C@@H](O)[C@H](OC2=C1C(O)=CC1=C2[C@@H]2[C@@H](O)[C@@](OC3=C2C(O)=CC(O)=C3)(O1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H40O17/c1-61-33(57)16-26-34-28(54)17-29(55)36(45(34)62-43(41(26)58)19-2-8-22(49)9-3-19)39-37-30(56)18-32-38(46(37)63-44(42(39)59)20-4-10-23(50)11-5-20)40-35-27(53)14-25(52)15-31(35)64-48(65-32,47(40)60)21-6-12-24(51)13-7-21/h2-15,17-18,26,39-44,47,49-56,58-60H,16H2,1H3/t26-,39-,40+,41+,42+,43+,44+,47+,48-/m0/s1

> <INCHI_KEY>
IOFWUQDMMUNONY-FUONIXDASA-N

> <FORMULA>
C48H40O17

> <MOLECULAR_WEIGHT>
888.831

> <EXACT_MASS>
888.226549828

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
87.38089861213211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-7-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]acetate

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
5.457059842333333

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.982426176233139

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.59539720522351

> <JCHEM_PKA_STRONGEST_BASIC>
-5.216365238558397

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
226.269

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-7-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -3.066  20.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.977  21.254   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.489  20.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.091  19.367   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.180  18.279   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  18.677   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  17.907   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.400  16.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.470  17.181   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.410  16.945   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.808  15.457   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.142  14.687   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.630  15.086   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.142  13.147   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.808  12.377   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.525  13.147   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.525  14.687   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.859  15.457   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.193  14.687   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.193  13.147   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.859  12.377   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.859  10.837   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.525  10.067   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.525   8.527   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.859   7.757   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.193   8.527   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.193  10.067   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.526  10.837   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.860  10.067   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.860   8.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.526   7.757   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.526   6.217   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.860   5.447   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.860   3.907   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.194   6.217   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.527   5.447   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.194   7.757   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.194  10.837   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.194  12.377   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.527  13.147   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.861  12.377   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.861  10.837   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.527  10.067   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.195  13.147   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.859   6.217   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.808  10.837   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.526  12.377   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.526  15.457   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.526  16.997   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.860  17.767   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.194  16.997   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.194  15.457   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.860  14.687   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.527  17.767   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.714  11.131   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.736  18.534   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.926  16.219   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.516  14.796   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.043  14.595   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.980  15.817   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.391  17.239   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.864  17.440   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -10.507  15.616   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.397  18.969   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -2.376  22.741   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   65                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   64                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13   57                                             
CONECT    9    8   10   56                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   55                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   48                                                  
CONECT   20   19   21   47                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   46                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   30                                                            
CONECT   38   29   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   41                                                            
CONECT   45   25                                                            
CONECT   46   23                                                            
CONECT   47   20                                                            
CONECT   48   19   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   51                                                            
CONECT   55   15                                                            
CONECT   56    9                                                            
CONECT   57    8   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61   57                                                       
CONECT   63   60                                                            
CONECT   64    4                                                            
CONECT   65    2                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  148    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0,.0,.0,]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]acetic acid	Generator

Chemical Formula

C₄₈H₄₀O₁₇

Average Mass

888.8310 Da

Monoisotopic Mass

888.22655 Da

IUPAC Name

methyl 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-7-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]acetate

Traditional Name

methyl [(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-7-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@H]1[C@@H](O)[C@H](OC2=C1C(O)=CC(O)=C2[C@@H]1[C@@H](O)[C@H](OC2=C1C(O)=CC1=C2[C@@H]2[C@@H](O)[C@@](OC3=C2C(O)=CC(O)=C3)(O1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C48H40O17/c1-61-33(57)16-26-34-28(54)17-29(55)36(45(34)62-43(41(26)58)19-2-8-22(49)9-3-19)39-37-30(56)18-32-38(46(37)63-44(42(39)59)20-4-10-23(50)11-5-20)40-35-27(53)14-25(52)15-31(35)64-48(65-32,47(40)60)21-6-12-24(51)13-7-21/h2-15,17-18,26,39-44,47,49-56,58-60H,16H2,1H3/t26-,39-,40+,41+,42+,43+,44+,47+,48-/m0/s1

InChI Key

IOFWUQDMMUNONY-FUONIXDASA-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
Selliguea feei	Plant	KNApSAcK

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	4.32	ALOGPS
logP	5.46	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	285.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	226.27 m³·mol⁻¹	ChemAxon
Polarizability	87.38 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8232088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10056530

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Selligueain B (NP0056417)

MOL for NP0056417 (Selligueain B)

3D MOL for NP0056417 (Selligueain B)

3D SDF for NP0056417 (Selligueain B)

3D-SDF for NP0056417 (Selligueain B)

PDB for NP0056417 (Selligueain B)

3D PDB for NP0056417 (Selligueain B)

SMILES for NP0056417 (Selligueain B)

INCHI for NP0056417 (Selligueain B)

Structure for NP0056417 (Selligueain B)

3D Structure for NP0056417 (Selligueain B)