NP-MRD: Showing NP-Card for Nobotanin F (NP0074273)

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Record Information

Version

2.0

Created at

2022-04-28 19:25:54 UTC

Updated at

2022-04-28 19:25:54 UTC

NP-MRD ID

NP0074273

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nobotanin F

Description

(10R,11S,13R,14S,15R)-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-{[(1R,2R,19R,20S,22S)-7,8,9,12,13,14,29,30,33,34,35-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-28-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 F is found in Bredia tuberculata, Bredia tuberuculata, Heterocentron roseum, Medinilla magnifica, Monochaetum multiflorum, Tibouchina multiflora and Tibouchina semidecandra. Based on a literature review very few articles have been published on (10R,11S,13R,14S,15R)-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-{[(1R,2R,19R,20S,22S)-7,8,9,12,13,14,29,30,33,34,35-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-28-yl]oxy}benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221252D          

134148  0  0  1  0            999 V2000
   14.6596    4.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7644    5.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5255    5.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    6.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9740    7.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2129    6.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1081    6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    5.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5567    7.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0788    8.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1817    5.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0769    4.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9428    5.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5991    5.2815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4943    4.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1505    3.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116    4.2816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0165    5.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3602    5.5998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4650    6.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2564    6.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5337    6.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3309    7.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0920    7.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7483    7.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6435    6.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8824    6.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2261    6.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7775    5.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2997    6.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0608    6.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1656    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5094    7.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6142    8.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9267    7.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7171    5.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1968    8.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5406    9.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7795    8.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6746    8.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1232    9.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6454   10.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9579    9.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    3.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4631    2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7020    2.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1194    2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8805    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5367    2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4319    1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6708    1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0145    1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5660    0.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0882    0.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2978    2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7332    4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6284    3.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2846    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0457    3.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1798    2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8361    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7313    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9702    0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3139    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4187    1.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5528    0.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8654   -0.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3875    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8985    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2422    5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4811    4.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3763    3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0326    3.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7936    3.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4499    3.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9277    2.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8457    3.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0578    2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8756    2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4814    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2693    1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4515    2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1125    2.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8751    1.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993    0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2627    3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8274    2.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129    3.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829    4.6448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9141    5.4004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6011    5.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4260    5.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1269    5.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    5.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    6.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    5.9739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2741    5.2183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7630    4.5537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4319    3.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9606    3.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744    4.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4608    2.8603    0.0000 C   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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 15 56  1  6  0  0  0
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 60 65  1  0  0  0  0
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 63 67  1  0  0  0  0
 62 68  1  0  0  0  0
  1 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
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 69 74  1  0  0  0  0
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 73 76  1  0  0  0  0
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 81 82  2  0  0  0  0
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 80 85  1  0  0  0  0
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 99100  1  0  0  0  0
100101  2  0  0  0  0
100102  1  0  0  0  0
102103  2  0  0  0  0
103104  1  0  0  0  0
104105  2  0  0  0  0
105106  1  0  0  0  0
106107  2  0  0  0  0
106108  1  0  0  0  0
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105109  1  0  0  0  0
109110  2  0  0  0  0
110111  1  0  0  0  0
111112  2  0  0  0  0
104112  1  0  0  0  0
112113  1  0  0  0  0
111114  1  0  0  0  0
110115  1  0  0  0  0
103116  1  0  0  0  0
116117  2  0  0  0  0
117118  1  0  0  0  0
118119  2  0  0  0  0
102119  1  0  0  0  0
118120  1  0  0  0  0
117121  1  0  0  0  0
116122  1  0  0  0  0
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123124  1  0  0  0  0
124125  2  0  0  0  0
124126  1  0  0  0  0
126127  2  0  0  0  0
127128  1  0  0  0  0
128129  2  0  0  0  0
129130  1  0  0  0  0
130131  2  0  0  0  0
126131  1  0  0  0  0
130132  1  0  0  0  0
129133  1  0  0  0  0
128134  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074273

> <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](COC3=O)O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]23)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(68-70(81(125-39)133-72(113)17-3-28(85)48(96)29(86)4-17)132-79(120)23-11-36(93)53(101)60(108)44(23)42-21(77(118)130-68)9-34(91)51(99)58(42)106)128-80(121)25-12-37(94)55(103)63(111)64(25)124-38-13-24-46(62(110)56(38)104)45-19(7-32(89)54(102)61(45)109)75(116)127-65-40(15-123-74(24)115)126-82(134-73(114)18-5-30(87)49(97)31(88)6-18)69-67(65)129-76(117)20-8-33(90)50(98)57(105)41(20)43-22(78(119)131-69)10-35(92)52(100)59(43)107/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40+,65-,66+,67-,68-,69-,70-,81+,82+/m1/s1

> <INCHI_KEY>
XDXYBJAIJZFTCY-QFEXAVGPSA-N

> <FORMULA>
C82H56O52

> <MOLECULAR_WEIGHT>
1873.298

> <EXACT_MASS>
1872.173762043

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
163.9728604881171

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11S,13R,14S,15R)-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-{[(1R,2R,19R,20S,22S)-7,8,9,12,13,14,29,30,33,34,35-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-28-yl]oxy}benzoate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
7.633505727333333

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.27158458814667

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.778022595840822

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9109394255626215

> <JCHEM_POLAR_SURFACE_AREA>
877.3600000000007

> <JCHEM_REFRACTIVITY>
424.93029999999965

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11S,13R,14S,15R)-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-{[(1R,2R,19R,20S,22S)-7,8,9,12,13,14,29,30,33,34,35-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-28-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  O   UNK     0      27.365   9.009   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      27.560  10.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.981  11.131   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.177  12.658   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.951  13.592   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.531  12.997   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.335  11.470   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      24.914  10.875   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      25.306  13.930   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      28.147  15.119   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      30.206  10.198   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      30.010   8.670   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      31.627  10.792   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      32.852   9.859   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.656   8.331   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      33.881   7.398   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      35.302   7.992   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.497   9.520   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.272  10.453   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      34.468  11.981   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      35.945  11.924   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      36.463  11.585   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      36.084  14.102   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.505  14.697   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.730  13.763   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.534  12.236   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.114  11.642   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      35.889  12.575   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      36.918  10.114   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      39.759  11.303   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.180  11.897   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      41.376  13.425   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.151  14.358   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      40.346  15.885   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      42.797  14.019   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      42.405  10.964   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      37.701  16.224   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.476  17.157   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.055  16.563   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.859  15.036   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      33.830  17.496   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      36.671  18.685   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      39.121  16.819   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      36.527   7.059   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      36.331   5.532   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      34.910   4.937   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      37.556   4.598   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.977   5.193   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      40.202   4.259   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.006   2.732   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.586   2.138   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.360   3.071   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      38.390   0.610   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      41.231   1.799   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      41.623   4.854   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      31.235   7.737   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      31.040   6.209   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      32.265   5.276   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      33.685   5.870   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      32.069   3.749   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      33.294   2.815   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.098   1.288   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      31.678   0.694   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      30.453   1.627   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      30.648   3.154   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      29.032   1.032   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      31.482  -0.834   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      34.323   0.355   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      25.944   8.415   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      24.719   9.348   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      23.298   8.754   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      23.102   7.226   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      24.327   6.293   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      25.748   6.887   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      26.973   5.954   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      24.132   4.765   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      22.112   6.047   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      20.641   5.590   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      20.301   4.088   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      21.432   3.043   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      22.903   3.499   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      23.243   5.001   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      24.477   4.080   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      24.034   2.454   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      21.092   1.541   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      19.157   6.001   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      18.345   4.693   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      18.131   7.149   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      17.888   8.670   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      18.506  10.081   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      19.789  10.933   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      21.329  10.957   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      22.637  10.144   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      23.785  11.171   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      17.594  11.321   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      16.063  11.151   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      15.445   9.741   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      16.358   8.500   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      15.739   7.090   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      14.860   6.976   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      12.645   8.104   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      13.591   5.509   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      12.060   5.339   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      11.148   6.580   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      11.766   7.990   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      13.296   8.160   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      14.764   7.693   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      13.914   9.571   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      10.853   9.231   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0       9.323   9.061   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0       8.705   7.650   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       9.617   6.410   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0       8.999   4.999   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       7.174   7.480   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       8.410  10.301   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      11.442   3.929   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      12.355   2.688   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      13.885   2.858   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      14.503   4.269   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0      14.798   1.618   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      11.737   1.278   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0       9.912   3.759   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      15.151  12.392   0.000  0.00  0.00           O+0
HETATM  124  C   UNK     0      15.769  13.802   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0      17.299  13.972   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0      14.856  15.043   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      13.326  14.873   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0      12.413  16.114   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      13.031  17.524   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      14.562  17.694   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0      15.474  16.453   0.000  0.00  0.00           C+0
HETATM  132  O   UNK     0      15.180  19.105   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      12.119  18.765   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      10.883  15.944   0.000  0.00  0.00           O+0
CONECT    1    2   69                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   56                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   44                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   40                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   18                                                       
CONECT   30   26   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   25   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   24   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   23                                                       
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   37                                                            
CONECT   44   17   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51                                                            
CONECT   54   50                                                            
CONECT   55   49                                                            
CONECT   56   15   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   68                                                  
CONECT   63   62   64   67                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64   60                                                       
CONECT   66   64                                                            
CONECT   67   63                                                            
CONECT   68   62                                                            
CONECT   69    1   70   74                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   93                                                  
CONECT   72   71   73   77                                                  
CONECT   73   72   74   76                                                  
CONECT   74   73   69   75                                                  
CONECT   75   74                                                            
CONECT   76   73                                                            
CONECT   77   72   78   82                                                  
CONECT   78   77   79   86                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82   84                                                  
CONECT   82   81   77   83                                                  
CONECT   83   82                                                            
CONECT   84   81                                                            
CONECT   85   80                                                            
CONECT   86   78   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89                                                       
CONECT   89   88   90   98                                                  
CONECT   90   89   91   95                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   71   94                                                  
CONECT   94   93                                                            
CONECT   95   90   96                                                       
CONECT   96   95   97  123                                                  
CONECT   97   96   98  108                                                  
CONECT   98   97   89   99                                                  
CONECT   99   98  100                                                       
CONECT  100   99  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100  103  119                                                  
CONECT  103  102  104  116                                                  
CONECT  104  103  105  112                                                  
CONECT  105  104  106  109                                                  
CONECT  106  105  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106   97                                                       
CONECT  109  105  110                                                       
CONECT  110  109  111  115                                                  
CONECT  111  110  112  114                                                  
CONECT  112  111  104  113                                                  
CONECT  113  112                                                            
CONECT  114  111                                                            
CONECT  115  110                                                            
CONECT  116  103  117  122                                                  
CONECT  117  116  118  121                                                  
CONECT  118  117  119  120                                                  
CONECT  119  118  102                                                       
CONECT  120  118                                                            
CONECT  121  117                                                            
CONECT  122  116                                                            
CONECT  123   96  124                                                       
CONECT  124  123  125  126                                                  
CONECT  125  124                                                            
CONECT  126  124  127  131                                                  
CONECT  127  126  128                                                       
CONECT  128  127  129  134                                                  
CONECT  129  128  130  133                                                  
CONECT  130  129  131  132                                                  
CONECT  131  130  126                                                       
CONECT  132  130                                                            
CONECT  133  129                                                            
CONECT  134  128                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  296    0
END

View in JSmol

Synonyms

Value

Source

(10R,11S,13R,14S,15R)-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-{[(1R,2R,19R,20S,22S)-7,8,9,12,13,14,29,30,33,34,35-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-28-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](COC3=O)O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]23)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(68-70(81(125-39)133-72(113)17-3-28(85)48(96)29(86)4-17)132-79(120)23-11-36(93)53(101)60(108)44(23)42-21(77(118)130-68)9-34(91)51(99)58(42)106)128-80(121)25-12-37(94)55(103)63(111)64(25)124-38-13-24-46(62(110)56(38)104)45-19(7-32(89)54(102)61(45)109)75(116)127-65-40(15-123-74(24)115)126-82(134-73(114)18-5-30(87)49(97)31(88)6-18)69-67(65)129-76(117)20-8-33(90)50(98)57(105)41(20)43-22(78(119)131-69)10-35(92)52(100)59(43)107/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40+,65-,66+,67-,68-,69-,70-,81+,82+/m1/s1

InChI Key

XDXYBJAIJZFTCY-QFEXAVGPSA-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 tuberculata	Plant	KNApSAcK
Bredia tuberuculata	Plant	KNApSAcK
Heterocentron roseum	Plant	KNApSAcK
Medinilla magnifica	Plant	KNApSAcK
Monochaetum multiflorum	Plant	KNApSAcK
Tibouchina multiflora	Plant	KNApSAcK
Tibouchina semidecandra	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	4.16	ALOGPS
logP	7.63	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	5.78	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	163.97 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

154497098

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nobotanin F (NP0074273)

MOL for NP0074273 (Nobotanin F)

3D MOL for NP0074273 (Nobotanin F)

3D SDF for NP0074273 (Nobotanin F)

3D-SDF for NP0074273 (Nobotanin F)

PDB for NP0074273 (Nobotanin F)

3D PDB for NP0074273 (Nobotanin F)

SMILES for NP0074273 (Nobotanin F)

INCHI for NP0074273 (Nobotanin F)

Structure for NP0074273 (Nobotanin F)

3D Structure for NP0074273 (Nobotanin F)