NP-MRD: Showing NP-Card for Squarrosanin C (NP0073752)

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Record Information

Version

2.0

Created at

2022-04-28 18:58:37 UTC

Updated at

2022-04-28 18:58:37 UTC

NP-MRD ID

NP0073752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Squarrosanin C

Description

(10R,11R)-16-[(14R,15S,19R)-14-[(10S,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(1S,2S,3S)-1,2,3-trihydroxy-3-{6,7,12,13-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]Hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}propyl]-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(15),2,4,6,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Squarrosanin C is found in Melaleuca squarrosa. Based on a literature review very few articles have been published on (10R,11R)-16-[(14R,15S,19R)-14-[(10S,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(1S,2S,3S)-1,2,3-trihydroxy-3-{6,7,12,13-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]Hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}propyl]-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(15),2,4,6,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220582D          

133148  0  0  1  0            999 V2000
   12.6616   11.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2949   11.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1538   10.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3792   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7459   10.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8871   11.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172   11.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8719   10.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5791   10.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8998   11.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3345    9.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3657    8.8572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7554    9.6067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1485    8.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    8.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3566    8.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4139    7.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1808    7.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3009    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6541    5.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7780    6.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7671    6.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4642    5.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6510    4.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0526    5.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4488    9.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7544   10.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8747   10.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554   10.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6365   11.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8236   11.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5395   12.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0682   13.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8810   13.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2474   12.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9780   12.2473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2627   11.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8595   11.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089   10.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6238   10.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1620   10.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4902   11.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5628   12.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3973   10.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1300    9.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5916    9.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5186    8.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7704    8.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0953    9.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1682    9.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9164   10.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171   11.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4592   11.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8268   12.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5181   12.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4759   12.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3084   12.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4816   11.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1754   11.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1941   13.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7515   14.2324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5573   14.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6383   15.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8825   15.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1604   15.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4746   16.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6536   16.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3132   17.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7939   17.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6149   17.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9553   17.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0905   18.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6943   18.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7427   17.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1730   15.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5025   16.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510   15.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6700   15.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3405   14.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   14.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134   15.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1021   15.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3731   13.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7899   15.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9658   16.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9923   16.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5105   13.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5477   13.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4214   13.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4003   14.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9617   14.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3474   15.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1718   15.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6105   15.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2248   14.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4748   15.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8112   16.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5881   16.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    8.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3111    7.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5450    8.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0001   14.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8293   14.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7382   13.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7875    7.9516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8809    7.6003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9386    7.5537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8825    6.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0575    6.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450    5.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0575    5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825    5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2950    5.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0957    5.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4813    4.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450    4.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200    4.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4828    3.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4075    5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200    5.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4075    6.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200    7.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5358    7.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639    8.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5825    6.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    5.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5825    5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0730    4.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107    5.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    7.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3044    6.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8580    7.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9341   12.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282220582D          

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106107  1  0  0  0  0
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108109  2  0  0  0  0
109110  1  0  0  0  0
110111  2  0  0  0  0
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112113  2  0  0  0  0
108113  1  0  0  0  0
113114  1  0  0  0  0
112115  1  0  0  0  0
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116117  1  0  0  0  0
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127128  1  0  0  0  0
126129  1  0  0  0  0
107130  1  6  0  0  0
106131  1  1  0  0  0
105132  1  1  0  0  0
  1133  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]([C@H](O)[C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C([C@H]3[C@@H]4OC(=O)C5=C3C(O)=C(O)C(O)=C5C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]4[C@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C1=C2C(=O)OC3=C4C(C(=O)OC(C(O)=C1O)=C24)=C(O)C(O)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C82H54O51/c83-18-1-12(2-19(84)46(18)92)73(114)127-28-10-125-79(120)41-35(32-16(7-24(89)51(97)55(32)101)76(117)129-68(28)67(113)65(111)61(107)44-43-39-34-27(126-80(43)121)9-26(91)48(94)45(34)82(123)131-70(39)66(112)62(44)108)57(103)63(109)59(105)37(41)40-38-42-36(58(104)64(110)60(38)106)33-17(8-25(90)52(98)56(33)102)78(119)133-72(71(40)132-81(42)122)69-29(128-74(115)13-3-20(85)47(93)21(86)4-13)11-124-75(116)14-5-22(87)49(95)53(99)30(14)31-15(77(118)130-69)6-23(88)50(96)54(31)100/h1-9,28-29,40,61,65,67-69,71-72,83-113H,10-11H2/t28-,29+,40-,61+,65+,67+,68+,69+,71+,72+/m1/s1

> <INCHI_KEY>
KYAUZICANNZITB-XHYFOZBUSA-N

> <FORMULA>
C82H54O51

> <MOLECULAR_WEIGHT>
1855.283

> <EXACT_MASS>
1854.163197359

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
187

> <JCHEM_AVERAGE_POLARIZABILITY>
165.16707069052052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
31

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R)-16-[(14R,15S,19R)-14-[(10S,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1(18),2,4,6,8,10-hexaen-19-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(1S,2S,3S)-1,2,3-trihydroxy-3-{6,7,12,13-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}propyl]-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
5.421170300666667

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
16

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
7.284096658907172

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.193090640670039

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601632420321246

> <JCHEM_POLAR_SURFACE_AREA>
890.1300000000006

> <JCHEM_REFRACTIVITY>
424.5176999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R)-16-[(14R,15S,19R)-14-[(10S,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1(18),2,4,6,8,10-hexaen-19-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(1S,2S,3S)-1,2,3-trihydroxy-3-{6,7,12,13-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}propyl]-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <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      23.635  22.011   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.817  21.024   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.554  19.507   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.108  18.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.926  19.963   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.189  21.481   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.565  21.743   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      20.294  19.639   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      25.348  19.578   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      25.946  21.131   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      24.891  16.950   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      26.816  16.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.544  17.932   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      28.277  16.170   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      26.580  15.279   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      24.932  15.042   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      26.906  13.739   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.337  13.172   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.562  11.648   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.354  10.692   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.719  11.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.699  12.783   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.133   9.678   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      27.349   8.881   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      29.965  10.724   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      28.838  17.539   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      29.408  19.872   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      27.766  20.464   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      26.423  20.121   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      27.321  21.943   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.804  22.206   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.274  23.652   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.261  24.834   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.778  24.571   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.462  23.533   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.826  22.862   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.357  21.514   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.471  20.598   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.630  19.085   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.165  19.203   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.302  20.383   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.915  21.696   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      29.051  22.883   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      26.875  19.349   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      28.243  18.223   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      29.104  18.179   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.968  16.645   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.571  15.996   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.311  16.881   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.447  18.415   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.844  19.064   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.099  20.933   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      25.124  21.826   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      27.677  22.616   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      28.967  23.825   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.755  23.922   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      32.309  23.364   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      32.632  21.765   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      33.927  20.780   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      28.362  25.241   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      29.403  26.567   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      30.907  26.897   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      31.058  28.430   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      29.647  29.047   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      28.299  28.418   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      28.886  30.550   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      27.353  30.702   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      26.718  32.104   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      27.615  33.356   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      29.148  33.205   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      29.783  31.802   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      30.036  34.551   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      27.429  34.961   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      25.653  33.329   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      26.456  29.450   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      25.205  30.347   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      23.802  29.712   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      23.651  28.179   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      24.902  27.282   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      26.305  27.917   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      27.092  28.047   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      28.191  29.484   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      26.830  25.393   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      22.008  28.078   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      22.336  30.411   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      24.252  31.657   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      30.820  25.474   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      32.756  25.127   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      34.387  24.786   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      32.481  26.681   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      31.662  27.986   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      32.382  29.347   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      33.921  29.404   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      34.740  28.100   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      34.020  26.738   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      36.353  28.294   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      35.114  30.511   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      32.831  30.932   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      24.571  16.153   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      28.581  14.578   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      30.884  16.423   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      28.000  26.158   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      25.815  26.547   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      23.778  24.477   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      27.603  14.843   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      25.911  14.187   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      24.152  14.100   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      24.047  12.479   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      22.507  12.479   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      21.737  11.146   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      22.507   9.812   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      24.047   9.812   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      24.817  11.146   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      26.312  10.107   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      25.165   8.366   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      21.737   8.478   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0      20.197   8.478   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0      19.568   6.999   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0      19.427   9.812   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      20.197  11.146   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      19.427  12.479   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0      20.197  13.813   0.000  0.00  0.00           O+0
HETATM  123  C   UNK     0      21.533  13.890   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0      20.839  15.343   0.000  0.00  0.00           O+0
HETATM  125  C   UNK     0      17.887  12.479   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      17.117  11.146   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      17.887   9.812   0.000  0.00  0.00           C+0
HETATM  128  O   UNK     0      16.936   8.518   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      15.513  11.186   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      22.657  13.609   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      26.702  12.778   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      29.602  14.536   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      22.277  23.016   0.000  0.00  0.00           O+0
CONECT    1    2    6  133                                                  
CONECT    2    1    3   31                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13  105                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21                                                            
CONECT   24   20                                                            
CONECT   25   19                                                            
CONECT   26   13   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30    2   32                                                  
CONECT   32   31   33  104                                                  
CONECT   33   32   34  103                                                  
CONECT   34   33   35  102                                                  
CONECT   35   34   30   36                                                  
CONECT   36   35   37   56                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   58                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39   47   51                                                  
CONECT   47   46   48  101                                                  
CONECT   48   47   49  100                                                  
CONECT   49   48   50   99                                                  
CONECT   50   49   51                                                       
CONECT   51   50   46   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   36   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   38   59                                                  
CONECT   59   58                                                            
CONECT   60   55   61   83                                                  
CONECT   61   60   62   87                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   71                                                  
CONECT   67   66   68   75                                                  
CONECT   68   67   69   74                                                  
CONECT   69   68   70   73                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70   66                                                       
CONECT   72   70                                                            
CONECT   73   69                                                            
CONECT   74   68                                                            
CONECT   75   67   76   80                                                  
CONECT   76   75   77   86                                                  
CONECT   77   76   78   85                                                  
CONECT   78   77   79   84                                                  
CONECT   79   78   80                                                       
CONECT   80   79   75   81                                                  
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   60                                                       
CONECT   84   78                                                            
CONECT   85   77                                                            
CONECT   86   76                                                            
CONECT   87   61   88                                                       
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91   95                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93   98                                                  
CONECT   93   92   94   97                                                  
CONECT   94   93   95   96                                                  
CONECT   95   94   90                                                       
CONECT   96   94                                                            
CONECT   97   93                                                            
CONECT   98   92                                                            
CONECT   99   49                                                            
CONECT  100   48                                                            
CONECT  101   47                                                            
CONECT  102   34                                                            
CONECT  103   33                                                            
CONECT  104   32                                                            
CONECT  105   12  106  132                                                  
CONECT  106  105  107  131                                                  
CONECT  107  106  108  130                                                  
CONECT  108  107  109  113                                                  
CONECT  109  108  110  123                                                  
CONECT  110  109  111  120                                                  
CONECT  111  110  112  116                                                  
CONECT  112  111  113  115                                                  
CONECT  113  112  108  114                                                  
CONECT  114  113                                                            
CONECT  115  112                                                            
CONECT  116  111  117                                                       
CONECT  117  116  118  119                                                  
CONECT  118  117                                                            
CONECT  119  117  120  127                                                  
CONECT  120  119  110  121                                                  
CONECT  121  120  122  125                                                  
CONECT  122  121  123                                                       
CONECT  123  122  109  124                                                  
CONECT  124  123                                                            
CONECT  125  121  126                                                       
CONECT  126  125  127  129                                                  
CONECT  127  126  119  128                                                  
CONECT  128  127                                                            
CONECT  129  126                                                            
CONECT  130  107                                                            
CONECT  131  106                                                            
CONECT  132  105                                                            
CONECT  133    1                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  296    0
END

View in JSmol

Synonyms

Value

Source

(10R,11R)-16-[(14R,15S,19R)-14-[(10S,11S)-3,4,5,17,18,19-Hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0,.0,]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(1S,2S,3S)-1,2,3-trihydroxy-3-{6,7,12,13-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0,.0,]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}propyl]-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoic acid

Generator

Chemical Formula

C₈₂H₅₄O₅₁

Average Mass

1855.2830 Da

Monoisotopic Mass

1854.16320 Da

IUPAC Name

(10R,11R)-16-[(14R,15S,19R)-14-[(10S,11S)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1(18),2,4,6,8,10-hexaen-19-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-[(1S,2S,3S)-1,2,3-trihydroxy-3-{6,7,12,13-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}propyl]-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]([C@H](O)[C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C([C@H]3[C@@H]4OC(=O)C5=C3C(O)=C(O)C(O)=C5C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]4[C@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](O)C1=C2C(=O)OC3=C4C(C(=O)OC(C(O)=C1O)=C24)=C(O)C(O)=C3

InChI Identifier

InChI=1S/C82H54O51/c83-18-1-12(2-19(84)46(18)92)73(114)127-28-10-125-79(120)41-35(32-16(7-24(89)51(97)55(32)101)76(117)129-68(28)67(113)65(111)61(107)44-43-39-34-27(126-80(43)121)9-26(91)48(94)45(34)82(123)131-70(39)66(112)62(44)108)57(103)63(109)59(105)37(41)40-38-42-36(58(104)64(110)60(38)106)33-17(8-25(90)52(98)56(33)102)78(119)133-72(71(40)132-81(42)122)69-29(128-74(115)13-3-20(85)47(93)21(86)4-13)11-124-75(116)14-5-22(87)49(95)53(99)30(14)31-15(77(118)130-69)6-23(88)50(96)54(31)100/h1-9,28-29,40,61,65,67-69,71-72,83-113H,10-11H2/t28-,29+,40-,61+,65+,67+,68+,69+,71+,72+/m1/s1

InChI Key

KYAUZICANNZITB-XHYFOZBUSA-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
Melaleuca squarrosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Galloyl ester
7,8-dihydroxycoumarin
6,7-dihydroxycoumarin
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Isocoumarin
Coumarin
2-benzopyran
1-benzopyran
Isochromane
Benzopyran
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic 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	3.62	ALOGPS
logP	5.42	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.19	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	31	ChemAxon
Polar Surface Area	890.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	424.52 m³·mol⁻¹	ChemAxon
Polarizability	165.17 Å³	ChemAxon
Number of Rings	16	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

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

163104813

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Squarrosanin C (NP0073752)

MOL for NP0073752 (Squarrosanin C)

3D MOL for NP0073752 (Squarrosanin C)

3D SDF for NP0073752 (Squarrosanin C)

3D-SDF for NP0073752 (Squarrosanin C)

PDB for NP0073752 (Squarrosanin C)

3D PDB for NP0073752 (Squarrosanin C)

SMILES for NP0073752 (Squarrosanin C)

INCHI for NP0073752 (Squarrosanin C)

Structure for NP0073752 (Squarrosanin C)

3D Structure for NP0073752 (Squarrosanin C)