Showing NP-Card for Pomegraniin A (NP0084357)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:06:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:06:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0084357 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pomegraniin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 1-{3,4,5,11,17,18,19-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-{[12-(2-{2-[(12-{2-[2-({3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[3-oxo-1,2-bis(3,4,5-trihydroxybenzoyloxy)propyl]-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-5-yl}oxy)-3,4,5-trihydroxybenzoyloxy]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propyl}-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoyloxy}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propyl)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Pomegraniin A is found in Punica granatum . It was first documented in 2022 (PMID: 35501128). Based on a literature review a significant number of articles have been published on 1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-{[12-(2-{2-[(12-{2-[2-({3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[3-oxo-1,2-bis(3,4,5-trihydroxybenzoyloxy)propyl]-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-5-yl}oxy)-3,4,5-trihydroxybenzoyloxy]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propyl}-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoyloxy}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propyl)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate (PMID: 35501127) (PMID: 35501126) (PMID: 35501125) (PMID: 35501124) (PMID: 35501123) (PMID: 35501122). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0084357 (Pomegraniin A)
Mrv1652304292207062D
224243 0 0 0 0 999 V2000
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M END
3D MOL for NP0084357 (Pomegraniin A)
RDKit 3D
322341 0 0 0 0 0 0 0 0999 V2000
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131273 1 0
M END
3D SDF for NP0084357 (Pomegraniin A)
Mrv1652304292207062D
224243 0 0 0 0 999 V2000
2.4822 22.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 22.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 22.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9416 23.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6083 22.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3380 22.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 21.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 21.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 21.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2318 20.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7923 19.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1929 18.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0178 18.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4421 19.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2670 19.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4184 18.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2433 18.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6440 17.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4688 17.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8695 16.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6943 16.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4452 16.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8458 15.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6203 16.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1960 15.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2197 16.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4959 16.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1488 21.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8133 21.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 22.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 23.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 22.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2192 23.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1645 21.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4559 35.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 35.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4033 39.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 39.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3959 40.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3885 42.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6223 42.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 43.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 43.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 44.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2723 42.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0973 42.7378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 42.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2797 41.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0385 42.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 43.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8526 42.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 43.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1369 44.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8617 43.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6736 42.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1114 43.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 42.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1791 42.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6047 43.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 43.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0896 43.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5780 44.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3980 43.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2463 44.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4263 44.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0946 45.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9379 44.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0302 45.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2748 44.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6099 45.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7004 46.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 46.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4558 46.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5463 47.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1207 46.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8761 46.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 44.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 41.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6371 39.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0533 39.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8783 39.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6445 38.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 37.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8195 38.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4107 37.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 38.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0717 39.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0643 37.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8893 37.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4313 36.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4172 33.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 34.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 34.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 34.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9155 34.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 35.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 34.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1410 34.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 33.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2924 32.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 33.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4408 34.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6805 31.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 30.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 29.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5954 29.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3462 29.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7469 28.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4787 29.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9029 28.4237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9533 29.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3539 29.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3776 28.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5506 24.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2738 24.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 25.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5378 25.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 26.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 24.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7470 24.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 24.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2234 23.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6587 24.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 25.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 22.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4180 19.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1541 19.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7145 20.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1099 20.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 21.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 21.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 20.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 20.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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158160 2 0 0 0 0
153160 1 0 0 0 0
160161 1 0 0 0 0
143162 2 0 0 0 0
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116164 1 0 0 0 0
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113171 1 0 0 0 0
171172 1 0 0 0 0
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100175 2 0 0 0 0
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222223 1 0 0 0 0
43223 1 0 0 0 0
223224 2 0 0 0 0
M END
> <DATABASE_ID>
NP0084357
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=C(OC2=CC3=C(C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=C(OC4=CC5=C(C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC(C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=C(OC6=CC7=C(C(O)=C6O)C6=C(C=C(O)C(O)=C6O)C(=O)OC(C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C=O)C(O)COC7=O)C(O)=C(O)C(O)=C4)C=O)C(O)COC5=O)C(O)=C(O)C(O)=C2)C=O)C(O)COC3=O)C(O)=C(O)C(O)=C1)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C136H98O88/c137-22-71(213-121(190)30-1-46(141)83(163)47(142)2-30)117(221-122(191)31-3-48(143)84(164)49(144)4-31)113-65(160)27-207-127(196)40-19-68(96(176)104(184)80(40)77-37(131(200)217-113)13-58(153)90(170)101(77)181)210-111-44(17-62(157)94(174)108(111)188)135(204)215-73(24-139)119(223-124(193)33-7-52(147)86(166)53(148)8-33)115-67(162)29-209-129(198)42-21-70(98(178)106(186)82(42)79-39(133(202)219-115)15-60(155)92(172)103(79)183)212-112-45(18-63(158)95(175)109(112)189)136(205)216-74(25-140)120(224-125(194)34-9-54(149)87(167)55(150)10-34)116-66(161)28-208-128(197)41-20-69(97(177)105(185)81(41)78-38(132(201)220-116)14-59(154)91(171)102(78)182)211-110-43(16-61(156)93(173)107(110)187)134(203)214-72(23-138)118(222-123(192)32-5-50(145)85(165)51(146)6-32)114-64(159)26-206-126(195)35-11-56(151)88(168)99(179)75(35)76-36(130(199)218-114)12-57(152)89(169)100(76)180/h1-25,64-67,71-74,113-120,141-189H,26-29H2
> <INCHI_KEY>
RDOJBXYQMIBTET-UHFFFAOYSA-N
> <FORMULA>
C136H98O88
> <MOLECULAR_WEIGHT>
3140.192
> <EXACT_MASS>
3138.319339716
> <JCHEM_ACCEPTOR_COUNT>
69
> <JCHEM_ATOM_COUNT>
322
> <JCHEM_AVERAGE_POLARIZABILITY>
270.51225499666293
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
49
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(17-{6-[({1-[17-(6-{[(1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl)oxy]carbonyl}-2,3,4-trihydroxyphenoxy)-3,4,5,11,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl}oxy)carbonyl]-2,3,4-trihydroxyphenoxy}-3,4,5,11,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-({3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[3-oxo-1,2-bis(3,4,5-trihydroxybenzoyloxy)propyl]-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl}oxy)-3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
4.48
> <JCHEM_LOGP>
7.667958136666667
> <ALOGPS_LOGS>
-2.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
20
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.610330280741184
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.171934056118156
> <JCHEM_PKA_STRONGEST_BASIC>
-5.910969331729064
> <JCHEM_POLAR_SURFACE_AREA>
1508.0400000000009
> <JCHEM_REFRACTIVITY>
712.5361000000009
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.48e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(17-{6-[({1-[17-(6-{[(1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl)oxy]carbonyl}-2,3,4-trihydroxyphenoxy)-3,4,5,11,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl}oxy)carbonyl]-2,3,4-trihydroxyphenoxy}-3,4,5,11,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-({3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[3-oxo-1,2-bis(3,4,5-trihydroxybenzoyloxy)propyl]-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl}oxy)-3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0084357 (Pomegraniin A)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 4.633 42.503 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 5.937 41.682 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.299 42.401 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 7.358 43.940 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 8.602 41.580 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 9.964 42.299 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 8.543 40.041 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.181 39.323 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.642 39.382 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 7.899 37.961 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 7.079 36.658 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.827 35.311 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.367 35.286 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.159 36.607 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 11.698 36.581 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 10.114 33.940 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 11.654 33.914 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 12.402 32.568 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.942 32.542 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 14.690 31.196 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 16.229 31.171 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 13.898 29.875 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 14.646 28.529 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 12.358 29.901 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 11.566 28.580 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 11.610 31.247 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 12.446 35.235 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 7.035 33.991 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 5.495 34.016 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.703 32.695 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.451 31.349 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.659 30.028 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 5.407 28.682 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 3.119 30.054 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 2.327 28.733 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 2.371 31.400 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 0.832 31.426 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 3.163 32.721 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 4.747 35.362 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 5.394 36.649 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 4.866 38.096 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 4.211 35.663 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 2.908 36.483 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 4.171 39.837 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 5.878 40.143 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.385 40.803 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.666 42.165 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 3.487 43.468 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 1.128 42.224 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 0.409 43.586 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 0.307 40.921 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.232 40.980 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.052 39.676 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.591 39.735 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.310 41.098 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.489 42.401 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.207 43.763 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.746 43.822 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.567 42.519 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.387 45.066 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.105 46.428 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.177 47.835 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.100 49.068 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -1.705 48.286 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.679 49.826 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -3.136 50.326 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.423 49.481 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -5.645 46.454 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -5.601 49.121 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.393 47.800 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -7.739 47.052 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -9.060 47.844 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -10.406 47.096 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -9.035 49.384 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -10.355 50.176 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -7.688 50.132 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.663 51.672 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -6.368 49.340 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.557 51.788 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.017 51.762 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.225 53.083 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.973 54.429 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.181 55.750 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -1.641 55.725 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.849 57.045 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.597 58.392 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.805 59.712 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.553 61.059 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.093 61.084 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 -3.885 59.763 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -0.761 62.379 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -1.509 63.726 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -0.611 65.152 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -1.560 66.364 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 0.851 65.635 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 0.843 67.175 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -0.624 67.643 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -1.893 66.770 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -3.049 63.718 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 -3.063 66.385 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -3.826 65.047 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -5.155 64.270 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -6.493 65.034 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 -7.823 64.257 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -6.501 66.573 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 -7.839 67.337 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 -5.171 67.350 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 -5.179 68.890 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 -3.834 66.587 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -3.076 69.052 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -1.536 69.060 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -0.773 70.398 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -1.550 71.728 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 -0.787 73.065 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 0.753 73.073 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 1.516 74.411 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 0.739 75.740 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 -0.801 75.732 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 -1.578 77.062 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -3.118 77.054 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 -3.881 75.717 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 -0.815 78.400 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 0.725 78.408 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 1.488 79.745 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 3.028 79.753 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 3.791 81.091 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 5.331 81.099 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 6.095 82.437 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 6.108 79.769 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 7.648 79.777 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 5.345 78.432 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 6.122 77.102 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 3.805 78.424 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 0.711 81.075 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 -1.592 79.730 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 -0.973 81.140 0.000 0.00 0.00 O+0 HETATM 137 C UNK 0 -2.122 82.164 0.000 0.00 0.00 C+0 HETATM 138 O UNK 0 -3.475 81.428 0.000 0.00 0.00 O+0 HETATM 139 C UNK 0 -3.124 79.883 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 -3.941 81.188 0.000 0.00 0.00 O+0 HETATM 141 C UNK 0 -4.524 78.945 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 -5.934 79.564 0.000 0.00 0.00 O+0 HETATM 143 C UNK 0 -4.862 82.006 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 -6.103 81.095 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 -7.634 80.926 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 -8.546 82.167 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 -10.076 81.998 0.000 0.00 0.00 O+0 HETATM 148 C UNK 0 -7.926 83.577 0.000 0.00 0.00 C+0 HETATM 149 O UNK 0 -8.838 84.818 0.000 0.00 0.00 O+0 HETATM 150 C UNK 0 -6.396 83.746 0.000 0.00 0.00 C+0 HETATM 151 O UNK 0 -5.777 85.156 0.000 0.00 0.00 O+0 HETATM 152 C UNK 0 -5.484 82.505 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 -3.790 84.449 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 -2.380 83.830 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 -1.138 84.741 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 -1.307 86.272 0.000 0.00 0.00 C+0 HETATM 157 O UNK 0 -0.066 87.184 0.000 0.00 0.00 O+0 HETATM 158 C UNK 0 -2.717 86.891 0.000 0.00 0.00 C+0 HETATM 159 O UNK 0 -2.886 88.422 0.000 0.00 0.00 O+0 HETATM 160 C UNK 0 -3.959 85.979 0.000 0.00 0.00 C+0 HETATM 161 O UNK 0 -5.369 86.598 0.000 0.00 0.00 O+0 HETATM 162 O UNK 0 -3.899 83.208 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 1.502 77.078 0.000 0.00 0.00 O+0 HETATM 164 C UNK 0 3.056 74.419 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 3.833 73.089 0.000 0.00 0.00 C+0 HETATM 166 O UNK 0 5.373 73.097 0.000 0.00 0.00 O+0 HETATM 167 C UNK 0 3.070 71.751 0.000 0.00 0.00 C+0 HETATM 168 O UNK 0 3.847 70.422 0.000 0.00 0.00 O+0 HETATM 169 C UNK 0 1.530 71.743 0.000 0.00 0.00 C+0 HETATM 170 O UNK 0 0.767 70.406 0.000 0.00 0.00 O+0 HETATM 171 C UNK 0 -3.090 71.720 0.000 0.00 0.00 C+0 HETATM 172 O UNK 0 -3.867 73.049 0.000 0.00 0.00 O+0 HETATM 173 C UNK 0 -3.853 70.382 0.000 0.00 0.00 C+0 HETATM 174 O UNK 0 -5.393 70.374 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 -2.672 67.875 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 0.779 62.354 0.000 0.00 0.00 O+0 HETATM 177 C UNK 0 1.571 63.675 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 3.110 63.649 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 3.902 64.970 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 5.442 64.944 0.000 0.00 0.00 C+0 HETATM 181 O UNK 0 6.234 66.265 0.000 0.00 0.00 O+0 HETATM 182 C UNK 0 6.190 63.598 0.000 0.00 0.00 C+0 HETATM 183 O UNK 0 7.730 63.573 0.000 0.00 0.00 O+0 HETATM 184 C UNK 0 5.398 62.277 0.000 0.00 0.00 C+0 HETATM 185 O UNK 0 6.146 60.931 0.000 0.00 0.00 O+0 HETATM 186 C UNK 0 3.858 62.303 0.000 0.00 0.00 C+0 HETATM 187 O UNK 0 0.823 65.021 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 -3.137 58.417 0.000 0.00 0.00 O+0 HETATM 189 C UNK 0 0.690 57.020 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 1.438 55.674 0.000 0.00 0.00 C+0 HETATM 191 O UNK 0 2.978 55.648 0.000 0.00 0.00 O+0 HETATM 192 C UNK 0 0.646 54.353 0.000 0.00 0.00 C+0 HETATM 193 O UNK 0 1.394 53.007 0.000 0.00 0.00 O+0 HETATM 194 C UNK 0 -0.893 54.378 0.000 0.00 0.00 C+0 HETATM 195 O UNK 0 -1.685 53.058 0.000 0.00 0.00 O+0 HETATM 196 C UNK 0 -5.513 54.455 0.000 0.00 0.00 C+0 HETATM 197 O UNK 0 -6.261 55.801 0.000 0.00 0.00 O+0 HETATM 198 C UNK 0 -6.305 53.134 0.000 0.00 0.00 C+0 HETATM 199 O UNK 0 -7.845 53.160 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 -5.178 50.602 0.000 0.00 0.00 O+0 HETATM 201 O UNK 0 -1.848 45.007 0.000 0.00 0.00 O+0 HETATM 202 C UNK 0 -1.028 46.311 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 0.511 46.252 0.000 0.00 0.00 C+0 HETATM 204 C UNK 0 1.332 47.555 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 2.870 47.496 0.000 0.00 0.00 C+0 HETATM 206 O UNK 0 3.691 48.799 0.000 0.00 0.00 O+0 HETATM 207 C UNK 0 3.589 46.134 0.000 0.00 0.00 C+0 HETATM 208 O UNK 0 5.128 46.075 0.000 0.00 0.00 O+0 HETATM 209 C UNK 0 2.768 44.831 0.000 0.00 0.00 C+0 HETATM 210 O UNK 0 4.150 44.151 0.000 0.00 0.00 O+0 HETATM 211 C UNK 0 1.230 44.889 0.000 0.00 0.00 C+0 HETATM 212 O UNK 0 -1.746 47.673 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 -5.848 41.156 0.000 0.00 0.00 O+0 HETATM 214 C UNK 0 -4.412 38.432 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 -3.693 37.070 0.000 0.00 0.00 C+0 HETATM 216 O UNK 0 -4.514 35.767 0.000 0.00 0.00 O+0 HETATM 217 C UNK 0 -2.154 37.011 0.000 0.00 0.00 C+0 HETATM 218 O UNK 0 -1.436 35.649 0.000 0.00 0.00 O+0 HETATM 219 C UNK 0 -1.334 38.314 0.000 0.00 0.00 C+0 HETATM 220 O UNK 0 0.205 38.255 0.000 0.00 0.00 O+0 HETATM 221 C UNK 0 1.026 39.559 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 2.564 39.500 0.000 0.00 0.00 C+0 HETATM 223 C UNK 0 3.285 37.976 0.000 0.00 0.00 C+0 HETATM 224 O UNK 0 4.697 38.592 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 45 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 45 CONECT 9 8 10 44 CONECT 10 9 11 CONECT 11 10 12 40 CONECT 12 11 13 28 CONECT 13 12 14 16 CONECT 14 13 15 CONECT 15 14 CONECT 16 13 17 CONECT 17 16 18 27 CONECT 18 17 19 26 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 18 CONECT 27 17 CONECT 28 12 29 CONECT 29 28 30 39 CONECT 30 29 31 38 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 30 CONECT 39 29 CONECT 40 11 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 223 CONECT 44 9 CONECT 45 8 2 46 CONECT 46 45 47 222 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 52 221 CONECT 52 51 53 CONECT 53 52 54 219 CONECT 54 53 55 214 CONECT 55 54 56 213 CONECT 56 55 57 CONECT 57 56 58 60 CONECT 58 57 59 CONECT 59 58 CONECT 60 57 61 201 CONECT 61 60 62 68 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 66 CONECT 66 65 67 80 CONECT 67 66 CONECT 68 61 69 CONECT 69 68 70 200 CONECT 70 69 71 78 CONECT 71 70 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 76 CONECT 75 74 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 70 76 79 CONECT 79 78 80 198 CONECT 80 79 66 81 CONECT 81 80 82 CONECT 82 81 83 196 CONECT 83 82 84 CONECT 84 83 85 194 CONECT 85 84 86 189 CONECT 86 85 87 188 CONECT 87 86 88 CONECT 88 87 89 91 CONECT 89 88 90 CONECT 90 89 CONECT 91 88 92 176 CONECT 92 91 93 99 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 CONECT 96 95 97 CONECT 97 96 98 111 CONECT 98 97 CONECT 99 92 100 CONECT 100 99 101 175 CONECT 101 100 102 109 CONECT 102 101 103 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 106 107 CONECT 106 105 CONECT 107 105 108 109 CONECT 108 107 CONECT 109 101 107 110 CONECT 110 109 111 173 CONECT 111 110 97 112 CONECT 112 111 113 CONECT 113 112 114 171 CONECT 114 113 115 CONECT 115 114 116 169 CONECT 116 115 117 164 CONECT 117 116 118 163 CONECT 118 117 119 CONECT 119 118 120 122 CONECT 120 119 121 CONECT 121 120 CONECT 122 119 123 135 CONECT 123 122 124 CONECT 124 123 125 134 CONECT 125 124 126 133 CONECT 126 125 127 CONECT 127 126 128 129 CONECT 128 127 CONECT 129 127 130 131 CONECT 130 129 CONECT 131 129 132 133 CONECT 132 131 CONECT 133 131 125 CONECT 134 124 CONECT 135 122 136 139 CONECT 136 135 137 CONECT 137 136 138 154 CONECT 138 137 CONECT 139 135 140 141 CONECT 140 139 CONECT 141 139 142 CONECT 142 141 143 CONECT 143 142 144 162 CONECT 144 143 145 152 CONECT 145 144 146 CONECT 146 145 147 148 CONECT 147 146 CONECT 148 146 149 150 CONECT 149 148 CONECT 150 148 151 152 CONECT 151 150 CONECT 152 144 150 153 CONECT 153 152 154 160 CONECT 154 153 137 155 CONECT 155 154 156 CONECT 156 155 157 158 CONECT 157 156 CONECT 158 156 159 160 CONECT 159 158 CONECT 160 158 153 161 CONECT 161 160 CONECT 162 143 CONECT 163 117 CONECT 164 116 165 CONECT 165 164 166 167 CONECT 166 165 CONECT 167 165 168 169 CONECT 168 167 CONECT 169 167 115 170 CONECT 170 169 CONECT 171 113 172 173 CONECT 172 171 CONECT 173 171 110 174 CONECT 174 173 CONECT 175 100 CONECT 176 91 177 CONECT 177 176 178 187 CONECT 178 177 179 186 CONECT 179 178 180 CONECT 180 179 181 182 CONECT 181 180 CONECT 182 180 183 184 CONECT 183 182 CONECT 184 182 185 186 CONECT 185 184 CONECT 186 184 178 CONECT 187 177 CONECT 188 86 CONECT 189 85 190 CONECT 190 189 191 192 CONECT 191 190 CONECT 192 190 193 194 CONECT 193 192 CONECT 194 192 84 195 CONECT 195 194 CONECT 196 82 197 198 CONECT 197 196 CONECT 198 196 79 199 CONECT 199 198 CONECT 200 69 CONECT 201 60 202 CONECT 202 201 203 212 CONECT 203 202 204 211 CONECT 204 203 205 CONECT 205 204 206 207 CONECT 206 205 CONECT 207 205 208 209 CONECT 208 207 CONECT 209 207 210 211 CONECT 210 209 CONECT 211 209 203 CONECT 212 202 CONECT 213 55 CONECT 214 54 215 CONECT 215 214 216 217 CONECT 216 215 CONECT 217 215 218 219 CONECT 218 217 CONECT 219 217 53 220 CONECT 220 219 CONECT 221 51 222 CONECT 222 46 221 223 CONECT 223 222 43 224 CONECT 224 223 MASTER 0 0 0 0 0 0 0 0 224 0 486 0 END SMILES for NP0084357 (Pomegraniin A)OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=C(OC2=CC3=C(C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=C(OC4=CC5=C(C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC(C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=C(OC6=CC7=C(C(O)=C6O)C6=C(C=C(O)C(O)=C6O)C(=O)OC(C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C=O)C(O)COC7=O)C(O)=C(O)C(O)=C4)C=O)C(O)COC5=O)C(O)=C(O)C(O)=C2)C=O)C(O)COC3=O)C(O)=C(O)C(O)=C1)C=O INCHI for NP0084357 (Pomegraniin A)InChI=1S/C136H98O88/c137-22-71(213-121(190)30-1-46(141)83(163)47(142)2-30)117(221-122(191)31-3-48(143)84(164)49(144)4-31)113-65(160)27-207-127(196)40-19-68(96(176)104(184)80(40)77-37(131(200)217-113)13-58(153)90(170)101(77)181)210-111-44(17-62(157)94(174)108(111)188)135(204)215-73(24-139)119(223-124(193)33-7-52(147)86(166)53(148)8-33)115-67(162)29-209-129(198)42-21-70(98(178)106(186)82(42)79-39(133(202)219-115)15-60(155)92(172)103(79)183)212-112-45(18-63(158)95(175)109(112)189)136(205)216-74(25-140)120(224-125(194)34-9-54(149)87(167)55(150)10-34)116-66(161)28-208-128(197)41-20-69(97(177)105(185)81(41)78-38(132(201)220-116)14-59(154)91(171)102(78)182)211-110-43(16-61(156)93(173)107(110)187)134(203)214-72(23-138)118(222-123(192)32-5-50(145)85(165)51(146)6-32)114-64(159)26-206-126(195)35-11-56(151)88(168)99(179)75(35)76-36(130(199)218-114)12-57(152)89(169)100(76)180/h1-25,64-67,71-74,113-120,141-189H,26-29H2 3D Structure for NP0084357 (Pomegraniin A) | 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| Synonyms |
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| Chemical Formula | C136H98O88 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3140.1920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3138.31934 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1-(17-{6-[({1-[17-(6-{[(1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl)oxy]carbonyl}-2,3,4-trihydroxyphenoxy)-3,4,5,11,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl}oxy)carbonyl]-2,3,4-trihydroxyphenoxy}-3,4,5,11,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-({3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[3-oxo-1,2-bis(3,4,5-trihydroxybenzoyloxy)propyl]-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl}oxy)-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1-(17-{6-[({1-[17-(6-{[(1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl)oxy]carbonyl}-2,3,4-trihydroxyphenoxy)-3,4,5,11,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl}oxy)carbonyl]-2,3,4-trihydroxyphenoxy}-3,4,5,11,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-({3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[3-oxo-1,2-bis(3,4,5-trihydroxybenzoyloxy)propyl]-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl}oxy)-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=C(OC2=CC3=C(C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=C(OC4=CC5=C(C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC(C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C4=C(OC6=CC7=C(C(O)=C6O)C6=C(C=C(O)C(O)=C6O)C(=O)OC(C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C=O)C(O)COC7=O)C(O)=C(O)C(O)=C4)C=O)C(O)COC5=O)C(O)=C(O)C(O)=C2)C=O)C(O)COC3=O)C(O)=C(O)C(O)=C1)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C136H98O88/c137-22-71(213-121(190)30-1-46(141)83(163)47(142)2-30)117(221-122(191)31-3-48(143)84(164)49(144)4-31)113-65(160)27-207-127(196)40-19-68(96(176)104(184)80(40)77-37(131(200)217-113)13-58(153)90(170)101(77)181)210-111-44(17-62(157)94(174)108(111)188)135(204)215-73(24-139)119(223-124(193)33-7-52(147)86(166)53(148)8-33)115-67(162)29-209-129(198)42-21-70(98(178)106(186)82(42)79-39(133(202)219-115)15-60(155)92(172)103(79)183)212-112-45(18-63(158)95(175)109(112)189)136(205)216-74(25-140)120(224-125(194)34-9-54(149)87(167)55(150)10-34)116-66(161)28-208-128(197)41-20-69(97(177)105(185)81(41)78-38(132(201)220-116)14-59(154)91(171)102(78)182)211-110-43(16-61(156)93(173)107(110)187)134(203)214-72(23-138)118(222-123(192)32-5-50(145)85(165)51(146)6-32)114-64(159)26-206-126(195)35-11-56(151)88(168)99(179)75(35)76-36(130(199)218-114)12-57(152)89(169)100(76)180/h1-25,64-67,71-74,113-120,141-189H,26-29H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RDOJBXYQMIBTET-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| 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 |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00053699 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163183819 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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