NP-MRD: Showing NP-Card for Mongolicin B (NP0056477)

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Record Information

Version

2.0

Created at

2022-04-28 02:15:17 UTC

Updated at

2022-04-28 02:15:17 UTC

NP-MRD ID

NP0056477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mongolicin B

Description

(1R,2R,20R,42S,46R)-46-[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]Hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Mongolicin B is found in Quercus mongolica . Based on a literature review very few articles have been published on (1R,2R,20R,42S,46R)-46-[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]Hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204152D          

 99111  0  0  1  0            999 V2000
    9.7111    0.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549    0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5177   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8367   -0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0301    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -1.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932   -1.8497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6105   -2.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0262   -3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378   -3.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3230   -3.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2538   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6825   -2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6982   -1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9917   -1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2695   -1.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6682   -0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4203   -1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3890   -2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050   -3.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0609   -3.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549   -4.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360   -3.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127   -4.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602   -5.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310   -5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543   -5.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068   -4.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -4.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1451   -3.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -3.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   -2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -3.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051   -1.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0296   -1.0670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2018   -1.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -2.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -3.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1917   -2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3307    1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    0.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585    2.1164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7711    2.6689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5560    2.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    4.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    4.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    5.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9332    1.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4498   -1.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -3.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380   -3.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -5.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4634   -5.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250   -5.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785   -6.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9369   -5.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2615   -0.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1359    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6483    1.6784    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END

     RDKit          3D

145157  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282204152D          

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    3.4069   -2.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0726   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130    1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6751   -0.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    0.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585    2.1164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7711    2.6689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5560    2.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    4.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    4.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    5.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3737    2.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    1.8181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9762    2.0724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3636    1.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5358    0.7130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3206    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9332    1.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    1.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    2.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701    0.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -0.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -1.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -3.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380   -3.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -5.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4634   -5.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250   -5.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785   -6.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9369   -5.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2615   -0.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1359    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6483    1.6784    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
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  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  2 98  1  0  0  0  0
  1 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC(O)=C([C@@H]4[C@@H]5OC(=O)C6=C(C(O)=C(O)C(O)=C46)C4=C6C(=C(O)C(O)=C4O)C4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]4COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(O)C(O)=C(O)C=C7C(=O)O[C@H]4[C@@H]5OC6=O)C(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C62H46O37/c63-8-21-38(73)48(83)51(86)62(95-21)99-55-47(82)27-20(93-52(55)10-1-2-14(64)15(65)3-10)7-16(66)26(39(27)74)32-31-34-30(45(80)50(85)46(31)81)29-33-28(43(78)49(84)44(29)79)25-13(6-19(69)37(72)42(25)77)58(88)94-22-9-92-57(87)11-4-17(67)35(70)40(75)23(11)24-12(5-18(68)36(71)41(24)76)59(89)96-53(22)56(98-61(33)91)54(32)97-60(34)90/h1-7,21-22,32,38,48,51-56,62-81,83-86H,8-9H2/t21-,22-,32+,38-,48+,51-,52+,53-,54+,55-,56+,62+/m1/s1

> <INCHI_KEY>
LPRURUPUMFENRA-WMNHPVDSSA-N

> <FORMULA>
C62H46O37

> <MOLECULAR_WEIGHT>
1383.013

> <EXACT_MASS>
1382.171792421

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
124.06923117825892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,20R,42S,46R)-46-[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.5160093313333327

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.562387695730343

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.154583057316864

> <JCHEM_PKA_STRONGEST_BASIC>
-5.142031923667457

> <JCHEM_POLAR_SURFACE_AREA>
641.5500000000003

> <JCHEM_REFRACTIVITY>
317.0097999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,20R,42S,46R)-46-[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <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      18.127   1.598   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.516   0.931   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.633  -0.604   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.362  -1.474   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.973  -0.807   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.856   0.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.445  -0.997   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.832   0.415   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.262  -1.984   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.801  -3.453   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.206  -4.938   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.982  -5.737   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.871  -6.217   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.283  -5.604   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.270  -6.787   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.140  -4.324   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.459  -5.120   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.807  -4.375   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.837  -2.835   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.518  -2.040   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.170  -2.785   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.781  -1.159   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      23.185  -2.091   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      23.126  -5.170   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.503  -5.966   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.047  -7.437   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.969  -8.671   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.507  -7.459   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.957  -7.978   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.232  -9.493   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.058 -10.489   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.608  -9.970   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.333  -8.455   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.751  -8.093   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.721  -9.238   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.215  -8.919   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.738  -7.455   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.767  -6.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.410  -6.591   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.540  -5.545   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.011  -6.001   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.199  -4.043   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.330  -2.997   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.255  -1.992   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.577  -3.498   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.433  -4.529   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.755  -6.035   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.968  -4.054   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.825  -5.086   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.360  -4.611   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.038  -3.105   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.182  -2.074   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.647  -2.548   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.790  -1.517   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.469  -0.011   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.612   1.020   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.291   2.527   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.826   3.001   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.682   1.970   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.004   0.464   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.860  -0.568   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.217   2.444   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.074   1.413   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       5.896   3.951   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.039   4.982   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       8.505   4.507   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       6.718   6.488   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.253   6.963   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.932   8.469   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.075   9.500   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.540   9.026   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       7.862   7.519   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       5.754  11.006   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       3.467   8.943   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.431   4.425   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       3.287   3.394   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       1.822   3.868   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.679   2.837   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       1.000   1.331   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.465   0.856   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       3.609   1.888   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       2.787  -0.650   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       4.252  -1.124   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -0.143   0.300   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -0.786   3.312   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       1.501   5.375   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      12.077   0.546   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       6.036  -1.044   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       4.573  -2.630   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       5.216  -5.643   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       6.231  -7.136   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       7.185 -10.064   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      10.198 -10.702   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      11.433 -10.966   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      14.333 -12.004   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      16.682 -10.012   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      21.021  -1.270   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      20.787   1.801   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      18.010   3.133   0.000  0.00  0.00           O+0
CONECT    1    2    6   99                                                  
CONECT    2    1    3   98                                                  
CONECT    3    2    4   97                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20    4   16                                                  
CONECT   22   20                                                            
CONECT   23   19                                                            
CONECT   24   18                                                            
CONECT   25   11   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   96                                                  
CONECT   31   30   32   95                                                  
CONECT   32   31   33   94                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   93                                                  
CONECT   36   35   37   92                                                  
CONECT   37   36   38   91                                                  
CONECT   38   37   39   49                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   10   44                                                  
CONECT   44   43   45   54                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   38   50                                                  
CONECT   50   49   51   90                                                  
CONECT   51   50   52   89                                                  
CONECT   52   51   53   88                                                  
CONECT   53   52   48   54                                                  
CONECT   54   53   44   55                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   87                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   66                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   55   61                                                  
CONECT   61   60                                                            
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   75                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65   58                                                       
CONECT   67   65   68   72                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71   73                                                  
CONECT   71   70   72                                                       
CONECT   72   71   67                                                       
CONECT   73   70                                                            
CONECT   74   69                                                            
CONECT   75   64   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78   86                                                  
CONECT   78   77   79   85                                                  
CONECT   79   78   80   84                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80   76                                                       
CONECT   82   80   83                                                       
CONECT   83   82                                                            
CONECT   84   79                                                            
CONECT   85   78                                                            
CONECT   86   77                                                            
CONECT   87   56                                                            
CONECT   88   52                                                            
CONECT   89   51                                                            
CONECT   90   50                                                            
CONECT   91   37                                                            
CONECT   92   36                                                            
CONECT   93   35                                                            
CONECT   94   32                                                            
CONECT   95   31                                                            
CONECT   96   30                                                            
CONECT   97    3                                                            
CONECT   98    2                                                            
CONECT   99    1                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  222    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₄₆O₃₇

Average Mass

1383.0130 Da

Monoisotopic Mass

1382.17179 Da

IUPAC Name

Traditional Name

(1R,2R,20R,42S,46R)-46-[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC(O)=C([C@@H]4[C@@H]5OC(=O)C6=C(C(O)=C(O)C(O)=C46)C4=C6C(=C(O)C(O)=C4O)C4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]4COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(O)C(O)=C(O)C=C7C(=O)O[C@H]4[C@@H]5OC6=O)C(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C62H46O37/c63-8-21-38(73)48(83)51(86)62(95-21)99-55-47(82)27-20(93-52(55)10-1-2-14(64)15(65)3-10)7-16(66)26(39(27)74)32-31-34-30(45(80)50(85)46(31)81)29-33-28(43(78)49(84)44(29)79)25-13(6-19(69)37(72)42(25)77)58(88)94-22-9-92-57(87)11-4-17(67)35(70)40(75)23(11)24-12(5-18(68)36(71)41(24)76)59(89)96-53(22)56(98-61(33)91)54(32)97-60(34)90/h1-7,21-22,32,38,48,51-56,62-81,83-86H,8-9H2/t21-,22-,32+,38-,48+,51-,52+,53-,54+,55-,56+,62+/m1/s1

InChI Key

LPRURUPUMFENRA-WMNHPVDSSA-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
Quercus mongolica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavanonol
Flavanone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Pentacarboxylic acid or derivatives
Flavan
Gallic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
2-benzopyran
1-benzopyran
Isochromane
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.21	ALOGPS
logP	2.52	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	32	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	641.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	317.01 m³·mol⁻¹	ChemAxon
Polarizability	124.07 Å³	ChemAxon
Number of Rings	13	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163183868

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Mongolicin B (NP0056477)

MOL for NP0056477 (Mongolicin B)

3D MOL for NP0056477 (Mongolicin B)

3D SDF for NP0056477 (Mongolicin B)

3D-SDF for NP0056477 (Mongolicin B)

PDB for NP0056477 (Mongolicin B)

3D PDB for NP0056477 (Mongolicin B)

SMILES for NP0056477 (Mongolicin B)

INCHI for NP0056477 (Mongolicin B)

Structure for NP0056477 (Mongolicin B)

3D Structure for NP0056477 (Mongolicin B)