NP-MRD: Showing NP-Card for Nobotanin G (NP0074274)

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Record Information

Version

2.0

Created at

2022-04-28 19:25:58 UTC

Updated at

2022-04-28 19:25:58 UTC

NP-MRD ID

NP0074274

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nobotanin G

Description

(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{[(1R,2R,19S,20S,22S)-8,9,12,13,14,28,29,30,33,34,35-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-7-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 G is found in Bredia tuberuculata, Heterocentron roseum, Monochaetum malabathuricum, Monochaetum normale and Tibouchina multiflora. Based on a literature review very few articles have been published on (2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{[(1R,2R,19S,20S,22S)-8,9,12,13,14,28,29,30,33,34,35-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-7-yl]oxy}benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221252D          

112123  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
   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  2  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
    5.9720    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    4.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4542    5.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    4.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    4.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209    2.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432    4.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    5.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1297    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    2.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273    0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7763    0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4451   -0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340   -1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539   -1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0851   -0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361    0.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3939   -1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2138   -1.0361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7027   -1.7006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5226   -1.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8537   -0.8539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3649   -0.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5449   -0.2804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0561    0.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6960    0.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6737   -0.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0048   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5160    0.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8248    0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1559    0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4647    0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1336   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2847    0.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3070    1.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3715   -2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5516   -2.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2205   -3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005   -3.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093   -3.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5293   -3.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0181   -4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870   -5.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8670   -5.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3782   -4.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1758   -5.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8381   -4.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -0.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    0.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    1.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097    2.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1164    6.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    7.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6499    8.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810    9.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    9.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2898    8.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1321   10.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4922   10.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299    8.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
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106112  1  0  0  0  0
M  END

     RDKit          3D

162173  0  0  0  0  0  0  0  0999 V2000
    7.7724    3.8867   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230    3.0875    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3575    1.8509    0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011    1.3571   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -0.0911    0.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3488   -0.7519    0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219   -1.2820   -0.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2594   -1.9158   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3656   -1.8285   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1593   -1.1638   -2.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6465   -2.4106   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2923   -3.5604    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7018   -4.2005    1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0541   -3.0452    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282221252D          

112123  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0074274

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC3=C(C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]2[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)O[C@H]4[C@H]2OC3=O)[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)102-12-33-55(52(92)53(93)67(105-33)111-60(95)15-3-24(71)40(80)25(72)4-15)107-66(101)21-10-31(78)45(85)51(91)54(21)104-32-11-20-38(50(90)46(32)86)37-19(9-30(77)44(84)49(37)89)64(99)110-58-57(109-65(20)100)56-34(106-68(58)112-61(96)16-5-26(73)41(81)27(74)6-16)13-103-62(97)17-7-28(75)42(82)47(87)35(17)36-18(63(98)108-56)8-29(76)43(83)48(36)88/h1-11,33-34,52-53,55-58,67-93H,12-13H2/t33-,34-,52+,53-,55-,56+,57+,58-,67-,68-/m0/s1

> <INCHI_KEY>
WIIXQXDQONCNNR-GQSMKOKJSA-N

> <FORMULA>
C68H50O44

> <MOLECULAR_WEIGHT>
1571.104

> <EXACT_MASS>
1570.16749489

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
142.49669170744272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{[(1R,2R,19S,20S,22S)-8,9,12,13,14,28,29,30,33,34,35-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-7-yl]oxy}benzoate

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
5.190318413999998

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.2405668693447005

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.561553922226926

> <JCHEM_PKA_STRONGEST_BASIC>
-5.910939344733291

> <JCHEM_POLAR_SURFACE_AREA>
743.8400000000004

> <JCHEM_REFRACTIVITY>
354.32269999999966

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{[(1R,2R,19S,20S,22S)-8,9,12,13,14,28,29,30,33,34,35-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-7-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      25.944   8.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.719   9.348   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.298   8.754   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.102   7.226   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.327   6.293   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.748   6.887   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      26.973   5.954   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      24.132   4.765   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      22.112   6.047   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.641   5.590   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.301   4.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.432   3.043   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.903   3.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.243   5.001   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      24.477   4.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      24.034   2.454   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.092   1.541   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.157   6.001   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.345   4.693   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      18.131   7.149   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      17.888   8.670   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.506  10.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.789  10.933   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.329  10.957   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.637  10.144   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      23.785  11.171   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.594  11.321   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.063  11.151   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.445   9.741   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.358   8.500   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.739   7.090   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.860   6.976   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.645   8.104   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.591   5.509   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.060   5.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.148   6.580   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.766   7.990   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.296   8.160   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.764   7.693   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.914   9.571   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.853   9.231   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.323   9.061   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.705   7.650   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.617   6.410   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.999   4.999   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.174   7.480   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.410  10.301   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.442   3.929   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.355   2.688   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.885   2.858   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.503   4.269   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      14.798   1.618   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      14.180   0.207   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.649   0.037   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.031  -1.373   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.943  -2.614   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.474  -2.444   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.092  -1.033   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.623  -0.863   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      17.241   0.547   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.535  -2.104   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      19.066  -1.934   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      19.978  -3.175   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      21.509  -3.005   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      22.127  -1.594   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.214  -0.353   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      19.684  -0.523   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      18.771   0.717   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      21.833   1.057   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      23.658  -1.424   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      24.276  -0.014   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      23.363   1.227   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      25.806   0.156   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      26.424   1.567   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      27.955   1.737   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      28.867   0.496   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      28.249  -0.914   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      26.719  -1.084   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      29.162  -2.155   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      30.398   0.666   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      28.573   3.147   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      19.360  -4.585   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      17.830  -4.755   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      17.212  -6.166   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      15.681  -6.336   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      18.124  -7.406   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      19.655  -7.236   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      20.567  -8.477   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      19.949  -9.887   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      18.418 -10.057   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      17.506  -8.817   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      17.800 -11.468   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      20.862 -11.128   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      22.098  -8.307   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      12.325  -4.024   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      10.500  -1.543   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      11.737   1.278   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      11.025   1.910   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       9.912   3.759   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      15.151  12.392   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      15.769  13.802   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      17.299  13.972   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      14.856  15.043   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      13.326  14.873   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      12.413  16.114   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      13.031  17.524   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      14.562  17.694   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      15.474  16.453   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      15.180  19.105   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      12.119  18.765   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      10.883  15.944   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5   11   15                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19   11   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    4   27                                                  
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30  101                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30   22   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   52                                                  
CONECT   36   35   37   49                                                  
CONECT   37   36   38   45                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   30                                                       
CONECT   42   38   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   37   46                                                  
CONECT   46   45                                                            
CONECT   47   44                                                            
CONECT   48   43                                                            
CONECT   49   36   50  100                                                  
CONECT   50   49   51   99                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   35                                                       
CONECT   53   51   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   98                                                  
CONECT   56   55   57   97                                                  
CONECT   57   56   58   96                                                  
CONECT   58   57   59                                                       
CONECT   59   58   54   60                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   83                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68   70                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71   66   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   79                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   82                                                  
CONECT   77   76   78   81                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78   74                                                       
CONECT   80   78                                                            
CONECT   81   77                                                            
CONECT   82   76                                                            
CONECT   83   64   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88   92                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90   95                                                  
CONECT   90   89   91   94                                                  
CONECT   91   90   92   93                                                  
CONECT   92   91   87                                                       
CONECT   93   91                                                            
CONECT   94   90                                                            
CONECT   95   89                                                            
CONECT   96   57                                                            
CONECT   97   56                                                            
CONECT   98   55                                                            
CONECT   99   50                                                            
CONECT  100   49                                                            
CONECT  101   29  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                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  246    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4R,5S,6S)-4,5-Dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{[(1R,2R,19S,20S,22S)-8,9,12,13,14,28,29,30,33,34,35-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-7-yl]oxy}benzoic acid	Generator

Chemical Formula

C₆₈H₅₀O₄₄

Average Mass

1571.1040 Da

Monoisotopic Mass

1570.16749 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC3=C(C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]2[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)O[C@H]4[C@H]2OC3=O)[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)102-12-33-55(52(92)53(93)67(105-33)111-60(95)15-3-24(71)40(80)25(72)4-15)107-66(101)21-10-31(78)45(85)51(91)54(21)104-32-11-20-38(50(90)46(32)86)37-19(9-30(77)44(84)49(37)89)64(99)110-58-57(109-65(20)100)56-34(106-68(58)112-61(96)16-5-26(73)41(81)27(74)6-16)13-103-62(97)17-7-28(75)42(82)47(87)35(17)36-18(63(98)108-56)8-29(76)43(83)48(36)88/h1-11,33-34,52-53,55-58,67-93H,12-13H2/t33-,34-,52+,53-,55-,56+,57+,58-,67-,68-/m0/s1

InChI Key

WIIXQXDQONCNNR-GQSMKOKJSA-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
Heterocentron roseum	Plant	KNApSAcK
Monochaetum malabathuricum	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
Secondary alcohol
Lactone
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.85	ALOGPS
logP	5.19	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.56	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	743.84 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	354.32 m³·mol⁻¹	ChemAxon
Polarizability	142.5 Å³	ChemAxon
Number of Rings	12	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

162945996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Nobotanin G (NP0074274)

MOL for NP0074274 (Nobotanin G)

3D MOL for NP0074274 (Nobotanin G)

3D SDF for NP0074274 (Nobotanin G)

3D-SDF for NP0074274 (Nobotanin G)

PDB for NP0074274 (Nobotanin G)

3D PDB for NP0074274 (Nobotanin G)

SMILES for NP0074274 (Nobotanin G)

INCHI for NP0074274 (Nobotanin G)

Structure for NP0074274 (Nobotanin G)

3D Structure for NP0074274 (Nobotanin G)