NP-MRD: Showing NP-Card for Nobotanin B (NP0074271)

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Record Information

Version

2.0

Created at

2022-04-28 19:25:40 UTC

Updated at

2022-04-28 19:25:40 UTC

NP-MRD ID

NP0074271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nobotanin B

Description

(10S,11R,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-13-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]Docosa-1(22),2,4,6,18,20-hexaen-14-yl 3,4,5-trihydroxy-2-{[(1S,2S,19S,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy}benzoate 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. Nobotanin B is found in Bredia tuberuculata, Monochaetum malabathuricum, Monochaetum multiflorum, Monochaetum normale and Tibouchina multiflora. Based on a literature review very few articles have been published on (10S,11R,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-13-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]Docosa-1(22),2,4,6,18,20-hexaen-14-yl 3,4,5-trihydroxy-2-{[(1S,2S,19S,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy}benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221252D          

134148  0  0  1  0            999 V2000
    0.4688   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    1.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    1.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    1.0371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8360    0.2575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6418   -0.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -1.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -2.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -1.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103   -2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -3.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1863    0.7252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9162    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1061    1.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    2.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    3.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    3.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    4.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    4.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    3.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867    3.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    5.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1700    0.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   -0.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3466   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065   -1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -0.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -3.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -2.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065   -3.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863   -3.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568   -1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4268    0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3171    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1272    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3973    0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0471   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070   -0.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1272   -1.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2074    0.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0471    1.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369    2.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5872    2.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171    3.3757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5070    3.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2369    4.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770    4.9348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5872    4.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8572    3.9994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6673    3.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721    4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1728    5.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0176    4.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5576    4.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2876    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4775    5.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9374    5.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6976    4.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1272    5.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2074    6.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475    7.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5576    7.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8277    6.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6378    6.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0977    7.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4775    8.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3678    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6378    3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0977    3.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2876    3.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3678    2.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4480    3.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9079    5.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070    5.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6167    6.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4268   -2.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282221252D          

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129130  1  0  0  0  0
130131  2  0  0  0  0
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131132  1  0  0  0  0
130133  1  0  0  0  0
129134  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1OC(=O)C1=C(OC2=CC3=C(C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]2[C@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC[C@H]4O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H]2OC3=O)C(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)122-14-39-66(68-69(81(125-39)133-72(113)17-3-28(85)48(96)29(86)4-17)131-78(119)23-11-36(93)53(101)60(108)44(23)43-21(76(117)130-68)9-34(91)52(100)59(43)107)128-80(121)25-12-37(94)55(103)63(111)64(25)124-38-13-24-46(62(110)56(38)104)45-22(10-35(92)54(102)61(45)109)77(118)129-67-65-40(126-82(70(67)132-79(24)120)134-73(114)18-5-30(87)49(97)31(88)6-18)15-123-74(115)19-7-32(89)50(98)57(105)41(19)42-20(75(116)127-65)8-33(90)51(99)58(42)106/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65+,66-,67+,68+,69+,70+,81-,82+/m1/s1

> <INCHI_KEY>
QWKVPQOCGYJDNW-PFTJCDJSSA-N

> <FORMULA>
C82H56O52

> <MOLECULAR_WEIGHT>
1873.298

> <EXACT_MASS>
1872.173762043

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
161.83023210169466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-13-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(18),2(7),3,5,19,21-hexaen-14-yl 3,4,5-trihydroxy-2-{[(1S,2S,19S,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-14-yl]oxy}benzoate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
7.633505727333333

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.20538049466843

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.551648055986906

> <JCHEM_PKA_STRONGEST_BASIC>
-5.910939429427867

> <JCHEM_POLAR_SURFACE_AREA>
877.3600000000006

> <JCHEM_REFRACTIVITY>
424.93029999999965

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R,13R,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-13-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(18),2(7),3,5,19,21-hexaen-14-yl 3,4,5-trihydroxy-2-{[(1S,2S,19S,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-14-yl]oxy}benzoate

> <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       0.875  -1.799   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.019  -0.545   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.092   0.994   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.677   2.327   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.386   3.442   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.046   3.033   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.579   2.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.790   1.936   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.294   0.481   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.931  -1.016   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.817  -2.079   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.523  -3.448   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.305  -2.371   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.525  -3.895   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.314  -4.847   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.116  -4.275   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.335  -2.751   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.765  -2.179   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.326  -5.228   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.534  -6.372   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.806   0.190   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.814   1.354   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.310   2.809   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.798   3.100   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.318   3.973   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.814   5.428   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.302   5.719   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.823   6.592   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.318   8.048   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.327   9.212   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.839   8.921   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.343   7.465   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.335   6.301   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.855   7.174   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.847  10.085   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.823  10.667   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.651   0.495   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.347   0.047   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.262  -1.073   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.343  -0.683   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.847  -2.139   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.839  -3.303   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.327  -3.012   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.823  -1.557   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.473  -0.057   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.310  -1.266   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.318  -4.176   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.823  -5.631   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.335  -5.922   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.343  -4.758   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.855  -5.049   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.839  -7.377   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       7.814  -6.795   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      13.359  -2.430   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.367  -1.266   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.863   0.190   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.351   0.481   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      15.250   1.570   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      16.384   1.063   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.392   2.227   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.904   1.936   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.408   0.481   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.400  -0.683   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.888  -0.392   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      15.880  -1.557   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      18.904  -2.139   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      20.921   0.190   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      16.888   3.682   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      15.376   3.973   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      17.896   4.846   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      17.392   6.301   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      15.880   6.592   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      15.376   8.048   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      16.384   9.212   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      17.896   8.921   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      18.400   7.465   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      19.912   7.174   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      20.481   7.855   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      20.856  10.277   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      22.433   8.048   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      23.441   9.212   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      22.937  10.667   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      21.425  10.958   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      20.416   9.794   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      19.969   8.320   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      18.904  10.085   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      20.921  12.413   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      21.929  13.577   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      23.441  13.286   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      23.945  11.831   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      25.457  11.540   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      24.449  14.450   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      21.425  15.032   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      24.953   8.921   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      25.457   7.465   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      24.449   6.301   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      22.937   6.592   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      24.953   4.846   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      26.970   7.174   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      25.961  10.085   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      15.880  10.667   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      14.367  10.958   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      13.359   9.794   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      13.863  12.413   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      12.351  12.704   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      11.847  14.159   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      12.855  15.323   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      14.367  15.032   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      14.872  13.577   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      15.376  16.196   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      12.351  16.779   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      10.335  14.450   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0      14.561   5.797   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      13.213   6.541   0.000  0.00  0.00           O+0
HETATM  115  C   UNK     0      11.894   5.745   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0      10.366   5.555   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0      11.924   4.206   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      13.272   3.461   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      13.302   1.922   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      11.983   1.126   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      10.635   1.870   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      10.605   3.410   0.000  0.00  0.00           C+0
HETATM  123  O   UNK     0       9.317   1.075   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      12.013  -0.414   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      14.650   1.178   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      15.420  -2.390   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      13.863  -3.885   0.000  0.00  0.00           O+0
HETATM  128  C   UNK     0      -1.461   1.699   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      -2.757   0.866   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      -2.683  -0.672   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0      -1.314  -1.378   0.000  0.00  0.00           C+0
HETATM  132  O   UNK     0      -2.515  -2.341   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      -3.978  -1.505   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      -4.126   1.571   0.000  0.00  0.00           O+0
CONECT    1    2   13   17                                                  
CONECT    2    1    3  131                                                  
CONECT    3    2    4  128                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    1   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16    1   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21    9   22   46                                                  
CONECT   22   21   23   37                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23    8                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32                                                            
CONECT   35   31                                                            
CONECT   36   30                                                            
CONECT   37   22   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   57                                                  
CONECT   41   40   42   54                                                  
CONECT   42   41   43   50                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   21                                                       
CONECT   47   43   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   42   51                                                  
CONECT   51   50                                                            
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   41   55  127                                                  
CONECT   55   54   56  126                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   40                                                       
CONECT   58   56   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61   68                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64   66                                                  
CONECT   64   63   59   65                                                  
CONECT   65   64                                                            
CONECT   66   63                                                            
CONECT   67   62                                                            
CONECT   68   60   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72   76                                                  
CONECT   72   71   73  113                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75  101                                                  
CONECT   75   74   76   86                                                  
CONECT   76   75   71   77                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   97                                                  
CONECT   81   80   82   94                                                  
CONECT   82   81   83   90                                                  
CONECT   83   82   84   87                                                  
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   75                                                       
CONECT   87   83   88                                                       
CONECT   88   87   89   93                                                  
CONECT   89   88   90   92                                                  
CONECT   90   89   82   91                                                  
CONECT   91   90                                                            
CONECT   92   89                                                            
CONECT   93   88                                                            
CONECT   94   81   95  100                                                  
CONECT   95   94   96   99                                                  
CONECT   96   95   97   98                                                  
CONECT   97   96   80                                                       
CONECT   98   96                                                            
CONECT   99   95                                                            
CONECT  100   94                                                            
CONECT  101   74  102                                                       
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102  105  109                                                  
CONECT  105  104  106                                                       
CONECT  106  105  107  112                                                  
CONECT  107  106  108  111                                                  
CONECT  108  107  109  110                                                  
CONECT  109  108  104                                                       
CONECT  110  108                                                            
CONECT  111  107                                                            
CONECT  112  106                                                            
CONECT  113   72  114                                                       
CONECT  114  113  115                                                       
CONECT  115  114  116  117                                                  
CONECT  116  115                                                            
CONECT  117  115  118  122                                                  
CONECT  118  117  119                                                       
CONECT  119  118  120  125                                                  
CONECT  120  119  121  124                                                  
CONECT  121  120  122  123                                                  
CONECT  122  121  117                                                       
CONECT  123  121                                                            
CONECT  124  120                                                            
CONECT  125  119                                                            
CONECT  126   55                                                            
CONECT  127   54                                                            
CONECT  128    3  129                                                       
CONECT  129  128  130  134                                                  
CONECT  130  129  131  133                                                  
CONECT  131  130    2  132                                                  
CONECT  132  131                                                            
CONECT  133  130                                                            
CONECT  134  129                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  296    0
END

View in JSmol

Synonyms

Value

Source

(10S,11R,13R,14R,15S)-3,4,5,20,21,22-Hexahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-13-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16-trioxatetracyclo[16.4.0.0,.0,]docosa-1(22),2,4,6,18,20-hexaen-14-yl 3,4,5-trihydroxy-2-{[(1S,2S,19S,20S,22R)-7,8,9,12,13,28,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0,.0,.0,.0,.0,]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-14-yl]oxy}benzoic acid

Generator

Chemical Formula

C₈₂H₅₆O₅₂

Average Mass

1873.2980 Da

Monoisotopic Mass

1872.17376 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1OC(=O)C1=C(OC2=CC3=C(C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]2[C@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC[C@H]4O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H]2OC3=O)C(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)122-14-39-66(68-69(81(125-39)133-72(113)17-3-28(85)48(96)29(86)4-17)131-78(119)23-11-36(93)53(101)60(108)44(23)43-21(76(117)130-68)9-34(91)52(100)59(43)107)128-80(121)25-12-37(94)55(103)63(111)64(25)124-38-13-24-46(62(110)56(38)104)45-22(10-35(92)54(102)61(45)109)77(118)129-67-65-40(126-82(70(67)132-79(24)120)134-73(114)18-5-30(87)49(97)31(88)6-18)15-123-74(115)19-7-32(89)50(98)57(105)41(19)42-20(75(116)127-65)8-33(90)51(99)58(42)106/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65+,66-,67+,68+,69+,70+,81-,82+/m1/s1

InChI Key

QWKVPQOCGYJDNW-PFTJCDJSSA-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
Bredia tuberuculata	Plant	KNApSAcK
Monochaetum malabathuricum	Plant	KNApSAcK
Monochaetum multiflorum	Plant	KNApSAcK
Monochaetum normale	Plant	KNApSAcK
Tibouchina multiflora	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
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	4.14	ALOGPS
logP	7.63	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.55	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	877.36 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	424.93 m³·mol⁻¹	ChemAxon
Polarizability	161.83 Å³	ChemAxon
Number of Rings	15	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

162880632

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nobotanin B (NP0074271)

MOL for NP0074271 (Nobotanin B)

3D MOL for NP0074271 (Nobotanin B)

3D SDF for NP0074271 (Nobotanin B)

3D-SDF for NP0074271 (Nobotanin B)

PDB for NP0074271 (Nobotanin B)

3D PDB for NP0074271 (Nobotanin B)

SMILES for NP0074271 (Nobotanin B)

INCHI for NP0074271 (Nobotanin B)

Structure for NP0074271 (Nobotanin B)

3D Structure for NP0074271 (Nobotanin B)