Showing NP-Card for Cornusiin C (NP0074229)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 19:23:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 19:23:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0074229 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cornusiin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1R,2R)-1-[(10R,11S)-17-[6-({[(1R,2R)-1-[(10R,11R)-17-[6-({[(1S,2R)-1-[(10S,11R)-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]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,4,5,11,18,19-hexahydroxy-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]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,4,5,11,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-2-(3,4,5-trihydroxybenzoyloxy)propyl 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. Cornusiin C is found in Cornus officinalis and Punica granatum . Based on a literature review very few articles have been published on (1R,2R)-1-[(10R,11S)-17-[6-({[(1R,2R)-1-[(10R,11R)-17-[6-({[(1S,2R)-1-[(10S,11R)-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]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,4,5,11,18,19-hexahydroxy-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]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,4,5,11,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-2-(3,4,5-trihydroxybenzoyloxy)propyl 3,4,5-trihydroxybenzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0074229 (Cornusiin C)
Mrv1652304282221232D
168182 0 0 1 0 999 V2000
-1.4380 -18.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 -18.9577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8288 -19.6069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.8381 -17.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0254 -16.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4963 -17.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0259 -7.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3972 -9.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0850 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8924 -3.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7877 -3.7289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.3355 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6014 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2168 1 1 0 0 0
M END
3D MOL for NP0074229 (Cornusiin C)
RDKit 3D
242256 0 0 0 0 0 0 0 0999 V2000
6.6865 3.5253 -4.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2621 2.4126 -4.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8163 2.2493 -4.1083 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1976 3.4536 -4.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2895 4.1334 -4.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 3.6276 -5.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8759 5.4860 -4.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 6.0729 -3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2702 7.3436 -2.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 7.8864 -1.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3617 8.0955 -3.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 9.3966 -3.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7257 7.5049 -4.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8211 8.3086 -5.4297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 6.1983 -5.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0074229 (Cornusiin C)
Mrv1652304282221232D
168182 0 0 1 0 999 V2000
-1.4380 -18.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 -18.9577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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109112 1 0 0 0 0
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116118 1 0 0 0 0
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79121 1 0 0 0 0
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50126 1 0 0 0 0
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159164 1 0 0 0 0
163165 1 0 0 0 0
162166 1 0 0 0 0
161167 1 0 0 0 0
2168 1 1 0 0 0
M END
> <DATABASE_ID>
NP0074229
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@H]1COC(=O)C2=C(C(O)=C(O)C(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H](C=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(OC5=C(C=C(O)C(O)=C5O)C(=O)O[C@@H](C=O)[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H]5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC[C@H]5O)C(O)=C4O)C(=O)OC[C@H]3O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]1[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C102H74O66/c103-17-54(160-91(143)23-1-35(106)63(123)36(107)2-23)88(166-92(144)24-3-37(108)64(124)38(109)4-24)85-50(121)21-156-96(148)31-15-52(73(133)79(139)61(31)59-29(99(151)163-85)11-45(116)69(129)77(59)137)158-84-34(14-48(119)72(132)82(84)142)102(154)162-56(19-105)90(168-94(146)26-7-41(112)66(126)42(113)8-26)87-51(122)22-157-97(149)32-16-53(74(134)80(140)62(32)60-30(100(152)165-87)12-46(117)70(130)78(60)138)159-83-33(13-47(118)71(131)81(83)141)101(153)161-55(18-104)89(167-93(145)25-5-39(110)65(125)40(111)6-25)86-49(120)20-155-95(147)27-9-43(114)67(127)75(135)57(27)58-28(98(150)164-86)10-44(115)68(128)76(58)136/h1-19,49-51,54-56,85-90,106-142H,20-22H2/t49-,50+,51-,54+,55+,56+,85-,86+,87-,88+,89-,90+/m1/s1
> <INCHI_KEY>
QOIVMLZQXXRBOS-SWPCWAFJSA-N
> <FORMULA>
C102H74O66
> <MOLECULAR_WEIGHT>
2355.648
> <EXACT_MASS>
2354.243417303
> <JCHEM_ACCEPTOR_COUNT>
52
> <JCHEM_ATOM_COUNT>
242
> <JCHEM_AVERAGE_POLARIZABILITY>
205.83620470755181
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
37
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R)-1-[(10R,11R)-17-[6-({[(1S,2R)-1-[(10S,11R)-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]-2-(2-{[(11S,12R)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[(1R,2R)-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-trihydroxybenzoyloxy)-3-oxopropyl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
4.35
> <JCHEM_LOGP>
5.793316930333331
> <ALOGPS_LOGS>
-3.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
6.647356904204785
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.731436647127161
> <JCHEM_PKA_STRONGEST_BASIC>
-5.910969331729064
> <JCHEM_POLAR_SURFACE_AREA>
1133.7800000000007
> <JCHEM_REFRACTIVITY>
534.8515999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.29e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-[(10R,11R)-17-[6-({[(1S,2R)-1-[(10S,11R)-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]-2-(2-{[(11S,12R)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[(1R,2R)-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-trihydroxybenzoyloxy)-3-oxopropyl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0074229 (Cornusiin C)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -2.684 -35.026 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.330 -35.388 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.281 -36.600 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -6.727 -36.070 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -6.670 -34.531 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.203 -34.064 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -7.694 -33.193 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.165 -31.746 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.647 -31.482 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.201 -32.011 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.660 -32.663 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -6.129 -33.124 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 -2.155 -33.580 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.020 -31.023 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.284 -29.506 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.731 -28.977 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.912 -29.965 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -7.358 -29.435 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 -4.995 -27.460 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -2.103 -28.519 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.657 -29.048 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.392 -30.565 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.054 -31.094 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.236 -30.107 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.971 -28.589 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.525 -28.060 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.260 -26.543 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 1.442 -25.555 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -1.186 -26.014 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.451 -24.497 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.897 -23.967 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.078 -24.955 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.269 -23.509 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 1.177 -24.038 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 2.283 -25.110 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 2.857 -26.539 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 3.764 -24.688 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.139 -23.195 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.620 -22.773 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.726 -23.845 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 6.351 -25.338 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4.870 -25.760 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 7.457 -26.410 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 8.207 -23.423 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 5.995 -21.279 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.534 -21.992 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.917 -21.314 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.700 -19.790 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.191 -19.479 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.578 -18.351 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.900 -16.968 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.364 -16.864 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 1.019 -17.541 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.495 -18.142 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.015 -18.446 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 2.890 -19.316 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 2.213 -20.699 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.538 -20.886 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 0.320 -19.361 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 2.297 -16.682 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 2.193 -15.146 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 0.810 -14.468 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.469 -15.327 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.851 -14.650 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 0.705 -12.932 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 3.471 -14.287 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 4.854 -14.965 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 6.132 -14.106 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 7.515 -14.784 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.620 -16.320 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 6.341 -17.179 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.959 -16.501 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 3.680 -17.360 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 6.446 -18.715 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 9.003 -16.998 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 6.028 -12.570 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 4.645 -11.892 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 7.306 -11.711 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 7.201 -10.174 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 8.479 -9.315 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 9.862 -9.993 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 11.141 -9.134 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 11.036 -7.598 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 12.524 -9.812 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 13.802 -8.953 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 15.185 -9.631 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 15.289 -11.167 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 14.011 -12.026 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 12.628 -11.348 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 14.116 -13.562 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 16.672 -11.845 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 16.463 -8.772 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 8.375 -7.779 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 9.556 -6.791 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 8.982 -5.362 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 7.443 -5.420 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 9.492 -3.756 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 8.504 -2.575 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 6.987 -2.839 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 5.806 -3.827 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 6.458 -4.286 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 7.997 -4.221 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 4.411 -5.996 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 5.399 -7.178 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 7.070 -6.961 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 6.919 -5.428 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 4.360 -3.298 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 4.095 -1.781 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 5.276 -0.793 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 6.723 -1.322 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 7.904 -0.334 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 5.012 0.724 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 2.649 -1.251 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 9.034 -1.128 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 10.551 -0.864 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 11.538 -2.045 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 11.009 -3.492 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 13.056 -1.781 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 11.080 0.582 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 8.459 0.300 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 5.818 -9.497 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 4.540 -10.356 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 -2.759 -15.690 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 -4.296 -15.795 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 -4.973 -17.178 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 -4.114 -18.456 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 -6.510 -17.282 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 -5.154 -14.516 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 -2.542 -14.165 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 3.682 -30.636 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 1.319 -32.611 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 -1.574 -31.553 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 -8.152 -30.565 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 -9.669 -30.830 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 -10.199 -32.276 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -9.211 -33.457 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 -11.716 -32.540 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 -10.657 -29.648 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 -8.096 -29.026 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 -4.859 -38.081 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 -5.930 -39.187 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 -5.509 -40.668 0.000 0.00 0.00 O+0 HETATM 143 C UNK 0 -6.580 -41.773 0.000 0.00 0.00 C+0 HETATM 144 O UNK 0 -6.159 -43.255 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 -8.074 -41.398 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 -9.146 -42.504 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 -10.639 -42.129 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 -11.061 -40.648 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 -9.989 -39.542 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 -8.496 -39.917 0.000 0.00 0.00 C+0 HETATM 151 O UNK 0 -10.411 -38.061 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 -12.555 -40.272 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 -11.711 -43.235 0.000 0.00 0.00 O+0 HETATM 154 C UNK 0 -7.424 -38.811 0.000 0.00 0.00 C+0 HETATM 155 O UNK 0 -7.846 -37.330 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 -3.365 -38.456 0.000 0.00 0.00 O+0 HETATM 157 C UNK 0 -2.943 -39.937 0.000 0.00 0.00 C+0 HETATM 158 O UNK 0 -4.015 -41.043 0.000 0.00 0.00 O+0 HETATM 159 C UNK 0 -1.450 -40.312 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 -0.378 -39.206 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 1.116 -39.582 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 1.537 -41.063 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 0.466 -42.169 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 -1.028 -41.793 0.000 0.00 0.00 C+0 HETATM 165 O UNK 0 0.887 -43.650 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 3.031 -41.438 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 2.187 -38.476 0.000 0.00 0.00 O+0 HETATM 168 O UNK 0 -4.706 -33.894 0.000 0.00 0.00 O+0 CONECT 1 2 13 CONECT 2 1 3 168 CONECT 3 2 4 140 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 136 CONECT 8 7 9 133 CONECT 9 8 10 17 CONECT 10 9 11 14 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 1 CONECT 14 10 15 CONECT 15 14 16 20 CONECT 16 15 17 19 CONECT 17 16 9 18 CONECT 18 17 CONECT 19 16 CONECT 20 15 21 CONECT 21 20 22 26 CONECT 22 21 23 132 CONECT 23 22 24 131 CONECT 24 23 25 130 CONECT 25 24 26 CONECT 26 25 21 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 33 CONECT 31 30 32 CONECT 32 31 CONECT 33 30 34 46 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 42 CONECT 38 37 39 CONECT 39 38 40 45 CONECT 40 39 41 44 CONECT 41 40 42 43 CONECT 42 41 37 CONECT 43 41 CONECT 44 40 CONECT 45 39 CONECT 46 33 47 58 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 126 CONECT 51 50 52 123 CONECT 52 51 53 63 CONECT 53 52 54 60 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 CONECT 58 57 46 59 CONECT 59 58 CONECT 60 53 61 CONECT 61 60 62 66 CONECT 62 61 63 65 CONECT 63 62 52 64 CONECT 64 63 CONECT 65 62 CONECT 66 61 67 CONECT 67 66 68 72 CONECT 68 67 69 76 CONECT 69 68 70 CONECT 70 69 71 75 CONECT 71 70 72 74 CONECT 72 71 67 73 CONECT 73 72 CONECT 74 71 CONECT 75 70 CONECT 76 68 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 121 CONECT 80 79 81 93 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 89 CONECT 85 84 86 CONECT 86 85 87 92 CONECT 87 86 88 91 CONECT 88 87 89 90 CONECT 89 88 84 CONECT 90 88 CONECT 91 87 CONECT 92 86 CONECT 93 80 94 105 CONECT 94 93 95 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 117 CONECT 98 97 99 114 CONECT 99 98 100 110 CONECT 100 99 101 107 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 104 CONECT 104 103 105 CONECT 105 104 93 106 CONECT 106 105 CONECT 107 100 108 CONECT 108 107 109 113 CONECT 109 108 110 112 CONECT 110 109 99 111 CONECT 111 110 CONECT 112 109 CONECT 113 108 CONECT 114 98 115 120 CONECT 115 114 116 119 CONECT 116 115 117 118 CONECT 117 116 97 CONECT 118 116 CONECT 119 115 CONECT 120 114 CONECT 121 79 122 CONECT 122 121 CONECT 123 51 124 129 CONECT 124 123 125 128 CONECT 125 124 126 127 CONECT 126 125 50 CONECT 127 125 CONECT 128 124 CONECT 129 123 CONECT 130 24 CONECT 131 23 CONECT 132 22 CONECT 133 8 134 139 CONECT 134 133 135 138 CONECT 135 134 136 137 CONECT 136 135 7 CONECT 137 135 CONECT 138 134 CONECT 139 133 CONECT 140 3 141 156 CONECT 141 140 142 154 CONECT 142 141 143 CONECT 143 142 144 145 CONECT 144 143 CONECT 145 143 146 150 CONECT 146 145 147 CONECT 147 146 148 153 CONECT 148 147 149 152 CONECT 149 148 150 151 CONECT 150 149 145 CONECT 151 149 CONECT 152 148 CONECT 153 147 CONECT 154 141 155 CONECT 155 154 CONECT 156 140 157 CONECT 157 156 158 159 CONECT 158 157 CONECT 159 157 160 164 CONECT 160 159 161 CONECT 161 160 162 167 CONECT 162 161 163 166 CONECT 163 162 164 165 CONECT 164 163 159 CONECT 165 163 CONECT 166 162 CONECT 167 161 CONECT 168 2 MASTER 0 0 0 0 0 0 0 0 168 0 364 0 END SMILES for NP0074229 (Cornusiin C)O[C@H]1COC(=O)C2=C(C(O)=C(O)C(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H](C=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(OC5=C(C=C(O)C(O)=C5O)C(=O)O[C@@H](C=O)[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H]5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC[C@H]5O)C(O)=C4O)C(=O)OC[C@H]3O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]1[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)C=O INCHI for NP0074229 (Cornusiin C)InChI=1S/C102H74O66/c103-17-54(160-91(143)23-1-35(106)63(123)36(107)2-23)88(166-92(144)24-3-37(108)64(124)38(109)4-24)85-50(121)21-156-96(148)31-15-52(73(133)79(139)61(31)59-29(99(151)163-85)11-45(116)69(129)77(59)137)158-84-34(14-48(119)72(132)82(84)142)102(154)162-56(19-105)90(168-94(146)26-7-41(112)66(126)42(113)8-26)87-51(122)22-157-97(149)32-16-53(74(134)80(140)62(32)60-30(100(152)165-87)12-46(117)70(130)78(60)138)159-83-33(13-47(118)71(131)81(83)141)101(153)161-55(18-104)89(167-93(145)25-5-39(110)65(125)40(111)6-25)86-49(120)20-155-95(147)27-9-43(114)67(127)75(135)57(27)58-28(98(150)164-86)10-44(115)68(128)76(58)136/h1-19,49-51,54-56,85-90,106-142H,20-22H2/t49-,50+,51-,54+,55+,56+,85-,86+,87-,88+,89-,90+/m1/s1 3D Structure for NP0074229 (Cornusiin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C102H74O66 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2355.6480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2354.24342 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R)-1-[(10R,11R)-17-[6-({[(1S,2R)-1-[(10S,11R)-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]-2-(2-{[(11S,12R)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[(1R,2R)-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-trihydroxybenzoyloxy)-3-oxopropyl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R)-1-[(10R,11R)-17-[6-({[(1S,2R)-1-[(10S,11R)-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]-2-(2-{[(11S,12R)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[(1R,2R)-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-trihydroxybenzoyloxy)-3-oxopropyl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@H]1COC(=O)C2=C(C(O)=C(O)C(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H](C=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(OC5=C(C=C(O)C(O)=C5O)C(=O)O[C@@H](C=O)[C@@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H]5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC[C@H]5O)C(O)=C4O)C(=O)OC[C@H]3O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]1[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C102H74O66/c103-17-54(160-91(143)23-1-35(106)63(123)36(107)2-23)88(166-92(144)24-3-37(108)64(124)38(109)4-24)85-50(121)21-156-96(148)31-15-52(73(133)79(139)61(31)59-29(99(151)163-85)11-45(116)69(129)77(59)137)158-84-34(14-48(119)72(132)82(84)142)102(154)162-56(19-105)90(168-94(146)26-7-41(112)66(126)42(113)8-26)87-51(122)22-157-97(149)32-16-53(74(134)80(140)62(32)60-30(100(152)165-87)12-46(117)70(130)78(60)138)159-83-33(13-47(118)71(131)81(83)141)101(153)161-55(18-104)89(167-93(145)25-5-39(110)65(125)40(111)6-25)86-49(120)20-155-95(147)27-9-43(114)67(127)75(135)57(27)58-28(98(150)164-86)10-44(115)68(128)76(58)136/h1-19,49-51,54-56,85-90,106-142H,20-22H2/t49-,50+,51-,54+,55+,56+,85-,86+,87-,88+,89-,90+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QOIVMLZQXXRBOS-SWPCWAFJSA-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 | 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 | 163105700 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
