Showing NP-Card for Heterophylliin G (NP0333935)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 21:20:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 21:20:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0333935 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Heterophylliin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Constituent of Corylus heterophylla (Siberian filbert). Heterophylliin G is found in nuts. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0333935 (Heterophylliin G)
Mrv1652305221920152D
205226 0 0 1 0 999 V2000
15.3434 -8.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9270 -7.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8571 -7.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3127 -5.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4334 -3.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9386 -7.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9595 3.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 -7.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9316 6.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8649 -7.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3172 8.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0333935 (Heterophylliin G)
Mrv1652305221920152D
205226 0 0 1 0 999 V2000
15.3434 -8.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9270 -7.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8571 -7.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3127 -5.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0333935
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C1(O)O[C@]2([H])COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@]4([H])O[C@]5([H])COC(=O)C6=CC(OC7=C(O)C(O)=C(O)C=C7C(=O)O[C@]7([H])O[C@]8([H])COC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)O[C@@]8([H])[C@]([H])(OC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@]7([H])OC(=O)C7=CC(O)=C(O)C(O)=C7)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@]5([H])[C@]5([H])OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@]45[H])=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]2([H])[C@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C116H78O74/c117-34-1-20(2-35(118)63(34)131)100(157)183-95-92-51(18-173-102(159)22-5-38(121)65(133)77(145)53(22)54-23(106(163)181-92)6-39(122)66(134)78(54)146)178-115(98(95)187-101(158)21-3-36(119)64(132)37(120)4-21)189-112(169)32-13-46(129)73(141)87(155)89(32)176-49-16-31-62(86(154)76(49)144)60-25(8-41(124)72(140)84(60)152)107(164)182-93-52(19-174-104(31)161)179-116(99-96(93)185-109(166)27-10-43(126)68(136)80(148)56(27)58-29(111(168)188-99)12-45(128)70(138)82(58)150)190-113(170)33-14-47(130)74(142)88(156)90(33)175-48-15-30-61(85(153)75(48)143)59-24(7-40(123)71(139)83(59)151)105(162)180-91-50(17-172-103(30)160)177-114(171)97-94(91)184-108(165)26-9-42(125)67(135)79(147)55(26)57-28(110(167)186-97)11-44(127)69(137)81(57)149/h1-16,50-52,91-99,114-156,171H,17-19H2/t50-,51-,52-,91-,92-,93+,94+,95+,96+,97-,98-,99-,114?,115+,116+/m1/s1
> <INCHI_KEY>
DPOQQDMKYYPGKM-FKIBXKAQSA-N
> <FORMULA>
C116H78O74
> <MOLECULAR_WEIGHT>
2655.8161
> <EXACT_MASS>
2654.234034524
> <JCHEM_ACCEPTOR_COUNT>
58
> <JCHEM_ATOM_COUNT>
268
> <JCHEM_AVERAGE_POLARIZABILITY>
235.58694737083323
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
41
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(1S,2S,19R,20S,22R)-20-(2-{[(1R,2S,19R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-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-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}-3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
4.37
> <JCHEM_LOGP>
9.417947824666664
> <ALOGPS_LOGS>
-2.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
22
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
6.820991407761783
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.313359580203605
> <JCHEM_PKA_STRONGEST_BASIC>
-5.911117228799115
> <JCHEM_POLAR_SURFACE_AREA>
1243.7800000000013
> <JCHEM_REFRACTIVITY>
600.2707999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.51e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(1S,2S,19R,20S,22R)-20-(2-{[(1R,2S,19R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-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-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}-3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0333935 (Heterophylliin G)HEADER PROTEIN 22-MAY-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 22-MAY-19 0 HETATM 1 C UNK 0 28.670 -14.944 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 26.024 -14.605 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 22.153 -13.333 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 21.124 -10.873 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 34.395 -6.854 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 31.638 -13.145 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 14.774 6.182 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 13.031 -13.333 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 14.691 11.982 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.233 -13.152 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.791 15.715 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.583 -8.190 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 21.907 -4.762 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.056 -2.548 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.441 1.854 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 17.449 -8.073 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.938 6.810 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 29.218 -6.722 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.519 -6.488 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 27.445 -14.011 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 22.349 -11.806 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 33.199 -7.824 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 31.541 -11.608 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.266 5.868 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.371 -11.831 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 13.466 12.916 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.321 -11.912 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.016 14.782 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.496 -9.430 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 10.059 3.264 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 16.028 -8.667 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 21.711 -6.290 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.586 -2.378 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 28.474 -16.472 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 25.829 -16.133 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 20.733 -13.928 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 20.172 -11.922 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 35.833 -7.404 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 33.018 -13.830 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 15.800 5.034 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 14.162 -14.378 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 16.111 12.577 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.615 -14.563 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 9.986 17.243 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 2.053 -8.360 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 20.682 -3.829 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.143 -1.307 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 10.353 0.613 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 18.674 -9.006 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.812 8.078 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 28.228 -7.901 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 11.236 -7.340 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 33.442 -9.345 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 32.824 -10.756 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 13.661 14.443 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 4.790 -12.081 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.436 15.376 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 3.878 -10.841 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 12.785 4.405 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 14.842 -11.374 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 11.589 3.434 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 15.833 -10.195 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 27.054 -17.066 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 19.508 -12.994 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 36.076 -8.925 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 34.300 -12.977 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 16.307 14.104 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 5.085 -14.733 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 11.407 17.837 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 1.435 -9.770 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 15.319 3.571 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 15.633 -13.921 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 19.261 -4.424 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 5.761 0.103 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 11.884 0.783 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 18.478 -10.534 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 34.880 -9.895 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 34.203 -11.440 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 15.082 15.037 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 4.172 -13.492 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 12.632 16.904 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 2.347 -11.011 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 13.811 3.257 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 15.973 -12.419 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 12.502 2.194 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 17.058 -11.128 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 19.065 -5.951 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 7.292 0.273 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 20.290 -6.884 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 8.204 -0.967 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 10.233 8.672 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 28.032 -9.428 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 10.618 -8.751 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 10.429 10.200 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 26.611 -10.023 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 9.088 -8.920 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 9.204 11.133 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 25.386 -9.090 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 8.175 -7.680 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 27.641 -12.484 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 23.770 -11.211 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 32.173 -6.676 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 8.679 3.949 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 15.367 -7.276 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 12.880 7.358 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 30.001 -11.632 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 11.887 -11.419 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 11.576 12.776 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 7.394 -10.032 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 11.022 13.760 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 5.557 -8.806 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 22.936 -7.223 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 8.499 -3.618 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 7.783 10.538 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 25.582 -7.562 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 8.793 -6.269 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 29.699 -17.405 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 24.408 -16.727 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 20.537 -15.455 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 19.444 -10.565 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 37.029 -6.434 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 33.115 -15.367 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 17.308 5.349 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 13.822 -15.880 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 17.336 11.644 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 7.528 -15.803 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 8.761 18.176 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 1.140 -7.119 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 20.877 -2.302 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 3.613 -1.477 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 26.858 -18.594 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 17.968 -12.946 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 37.514 -9.475 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 35.680 -13.662 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 17.728 14.699 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 4.467 -16.143 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 11.603 19.365 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 -0.096 -9.940 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 16.345 2.423 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 16.764 -14.967 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 18.036 -3.490 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 4.849 1.344 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 12.796 -0.457 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 19.703 -11.467 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 35.123 -11.416 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 35.486 -10.588 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 15.278 16.565 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 2.642 -13.662 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 14.053 17.498 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 1.729 -12.421 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 13.330 1.794 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 17.444 -11.963 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 14.032 2.364 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 18.178 -12.184 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 17.645 -6.545 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 7.910 1.684 0.000 0.00 0.00 O+0 HETATM 157 O UNK 0 29.061 -11.889 0.000 0.00 0.00 O+0 HETATM 158 O UNK 0 24.995 -12.145 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 32.985 -5.368 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 7.634 2.818 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 16.515 -6.250 0.000 0.00 0.00 O+0 HETATM 162 O UNK 0 14.202 8.149 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 29.590 -13.116 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 11.075 -12.728 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 10.820 13.255 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 6.027 -9.260 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 12.045 12.321 0.000 0.00 0.00 O+0 HETATM 168 O UNK 0 7.672 -9.365 0.000 0.00 0.00 O+0 HETATM 169 O UNK 0 22.740 -8.751 0.000 0.00 0.00 O+0 HETATM 170 O UNK 0 10.029 -3.448 0.000 0.00 0.00 O+0 HETATM 171 O UNK 0 6.558 11.472 0.000 0.00 0.00 O+0 HETATM 172 O UNK 0 7.889 5.270 0.000 0.00 0.00 O+0 HETATM 173 O UNK 0 30.689 -6.265 0.000 0.00 0.00 O+0 HETATM 174 O UNK 0 14.059 -6.464 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 9.735 -0.797 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 20.095 -8.412 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 7.587 9.011 0.000 0.00 0.00 O+0 HETATM 178 O UNK 0 27.002 -6.968 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 10.324 -6.099 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 11.749 8.404 0.000 0.00 0.00 O+0 HETATM 181 O UNK 0 28.693 -10.819 0.000 0.00 0.00 O+0 HETATM 182 O UNK 0 10.861 -10.271 0.000 0.00 0.00 O+0 HETATM 183 O UNK 0 26.416 -11.550 0.000 0.00 0.00 O+0 HETATM 184 O UNK 0 11.849 10.794 0.000 0.00 0.00 O+0 HETATM 185 O UNK 0 8.470 -10.331 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 9.399 12.660 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 23.965 -9.684 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 6.645 -7.850 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 24.357 -6.629 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 7.881 -5.029 0.000 0.00 0.00 O+0 HETATM 191 H UNK 0 9.783 6.882 0.000 0.00 0.00 H+0 HETATM 192 H UNK 0 29.638 -8.519 0.000 0.00 0.00 H+0 HETATM 193 H UNK 0 12.416 -8.330 0.000 0.00 0.00 H+0 HETATM 194 H UNK 0 10.403 7.141 0.000 0.00 0.00 H+0 HETATM 195 H UNK 0 29.553 -9.186 0.000 0.00 0.00 H+0 HETATM 196 H UNK 0 12.146 -8.946 0.000 0.00 0.00 H+0 HETATM 197 H UNK 0 11.654 9.266 0.000 0.00 0.00 H+0 HETATM 198 H UNK 0 27.836 -10.956 0.000 0.00 0.00 H+0 HETATM 199 H UNK 0 10.000 -10.161 0.000 0.00 0.00 H+0 HETATM 200 H UNK 0 10.624 11.727 0.000 0.00 0.00 H+0 HETATM 201 H UNK 0 25.190 -10.617 0.000 0.00 0.00 H+0 HETATM 202 H UNK 0 9.706 -7.510 0.000 0.00 0.00 H+0 HETATM 203 H UNK 0 7.979 12.066 0.000 0.00 0.00 H+0 HETATM 204 H UNK 0 24.161 -8.156 0.000 0.00 0.00 H+0 HETATM 205 H UNK 0 7.263 -6.439 0.000 0.00 0.00 H+0 CONECT 1 20 34 CONECT 2 20 35 CONECT 3 21 36 CONECT 4 21 37 CONECT 5 22 38 CONECT 6 23 39 CONECT 7 24 40 CONECT 8 25 41 CONECT 9 26 42 CONECT 10 27 43 CONECT 11 28 44 CONECT 12 29 45 CONECT 13 32 46 CONECT 14 33 47 CONECT 15 30 48 CONECT 16 31 49 CONECT 17 50 172 CONECT 18 51 173 CONECT 19 52 174 CONECT 20 1 2 100 CONECT 21 3 4 101 CONECT 22 5 53 102 CONECT 23 6 54 106 CONECT 24 7 59 105 CONECT 25 8 60 107 CONECT 26 9 55 108 CONECT 27 10 56 109 CONECT 28 11 57 110 CONECT 29 12 58 111 CONECT 30 15 61 103 CONECT 31 16 62 104 CONECT 32 13 89 112 CONECT 33 14 90 113 CONECT 34 1 63 117 CONECT 35 2 63 118 CONECT 36 3 64 119 CONECT 37 4 64 120 CONECT 38 5 65 121 CONECT 39 6 66 122 CONECT 40 7 71 123 CONECT 41 8 72 124 CONECT 42 9 67 125 CONECT 43 10 68 126 CONECT 44 11 69 127 CONECT 45 12 70 128 CONECT 46 13 73 129 CONECT 47 14 74 130 CONECT 48 15 75 175 CONECT 49 16 76 176 CONECT 50 17 91 177 191 CONECT 51 18 92 178 192 CONECT 52 19 93 179 193 CONECT 53 22 54 77 CONECT 54 23 53 78 CONECT 55 26 57 79 CONECT 56 27 58 80 CONECT 57 28 55 81 CONECT 58 29 56 82 CONECT 59 24 61 83 CONECT 60 25 62 84 CONECT 61 30 59 85 CONECT 62 31 60 86 CONECT 63 34 35 131 CONECT 64 36 37 132 CONECT 65 38 77 133 CONECT 66 39 78 134 CONECT 67 42 79 135 CONECT 68 43 80 136 CONECT 69 44 81 137 CONECT 70 45 82 138 CONECT 71 40 83 139 CONECT 72 41 84 140 CONECT 73 46 87 141 CONECT 74 47 88 142 CONECT 75 48 85 143 CONECT 76 49 86 144 CONECT 77 53 65 145 CONECT 78 54 66 146 CONECT 79 55 67 147 CONECT 80 56 68 148 CONECT 81 57 69 149 CONECT 82 58 70 150 CONECT 83 59 71 151 CONECT 84 60 72 152 CONECT 85 61 75 153 CONECT 86 62 76 154 CONECT 87 73 89 155 CONECT 88 74 90 156 CONECT 89 32 87 176 CONECT 90 33 88 175 CONECT 91 50 94 180 194 CONECT 92 51 95 181 195 CONECT 93 52 96 182 196 CONECT 94 91 97 184 197 CONECT 95 92 98 183 198 CONECT 96 93 99 185 199 CONECT 97 94 114 186 200 CONECT 98 95 115 187 201 CONECT 99 96 116 188 202 CONECT 100 20 157 183 CONECT 101 21 158 187 CONECT 102 22 159 173 CONECT 103 30 160 172 CONECT 104 31 161 174 CONECT 105 24 162 180 CONECT 106 23 163 181 CONECT 107 25 164 182 CONECT 108 26 165 184 CONECT 109 27 166 185 CONECT 110 28 167 186 CONECT 111 29 168 188 CONECT 112 32 169 189 CONECT 113 33 170 190 CONECT 114 97 171 177 203 CONECT 115 98 178 189 204 CONECT 116 99 179 190 205 CONECT 117 34 CONECT 118 35 CONECT 119 36 CONECT 120 37 CONECT 121 38 CONECT 122 39 CONECT 123 40 CONECT 124 41 CONECT 125 42 CONECT 126 43 CONECT 127 44 CONECT 128 45 CONECT 129 46 CONECT 130 47 CONECT 131 63 CONECT 132 64 CONECT 133 65 CONECT 134 66 CONECT 135 67 CONECT 136 68 CONECT 137 69 CONECT 138 70 CONECT 139 71 CONECT 140 72 CONECT 141 73 CONECT 142 74 CONECT 143 75 CONECT 144 76 CONECT 145 77 CONECT 146 78 CONECT 147 79 CONECT 148 80 CONECT 149 81 CONECT 150 82 CONECT 151 83 CONECT 152 84 CONECT 153 85 CONECT 154 86 CONECT 155 87 CONECT 156 88 CONECT 157 100 CONECT 158 101 CONECT 159 102 CONECT 160 103 CONECT 161 104 CONECT 162 105 CONECT 163 106 CONECT 164 107 CONECT 165 108 CONECT 166 109 CONECT 167 110 CONECT 168 111 CONECT 169 112 CONECT 170 113 CONECT 171 114 CONECT 172 17 103 CONECT 173 18 102 CONECT 174 19 104 CONECT 175 48 90 CONECT 176 49 89 CONECT 177 50 114 CONECT 178 51 115 CONECT 179 52 116 CONECT 180 91 105 CONECT 181 92 106 CONECT 182 93 107 CONECT 183 95 100 CONECT 184 94 108 CONECT 185 96 109 CONECT 186 97 110 CONECT 187 98 101 CONECT 188 99 111 CONECT 189 112 115 CONECT 190 113 116 CONECT 191 50 CONECT 192 51 CONECT 193 52 CONECT 194 91 CONECT 195 92 CONECT 196 93 CONECT 197 94 CONECT 198 95 CONECT 199 96 CONECT 200 97 CONECT 201 98 CONECT 202 99 CONECT 203 114 CONECT 204 115 CONECT 205 116 MASTER 0 0 0 0 0 0 0 0 205 0 452 0 END SMILES for NP0333935 (Heterophylliin G)[H]C1(O)O[C@]2([H])COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@]4([H])O[C@]5([H])COC(=O)C6=CC(OC7=C(O)C(O)=C(O)C=C7C(=O)O[C@]7([H])O[C@]8([H])COC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)O[C@@]8([H])[C@]([H])(OC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@]7([H])OC(=O)C7=CC(O)=C(O)C(O)=C7)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@]5([H])[C@]5([H])OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@]45[H])=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]2([H])[C@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]12[H] INCHI for NP0333935 (Heterophylliin G)InChI=1S/C116H78O74/c117-34-1-20(2-35(118)63(34)131)100(157)183-95-92-51(18-173-102(159)22-5-38(121)65(133)77(145)53(22)54-23(106(163)181-92)6-39(122)66(134)78(54)146)178-115(98(95)187-101(158)21-3-36(119)64(132)37(120)4-21)189-112(169)32-13-46(129)73(141)87(155)89(32)176-49-16-31-62(86(154)76(49)144)60-25(8-41(124)72(140)84(60)152)107(164)182-93-52(19-174-104(31)161)179-116(99-96(93)185-109(166)27-10-43(126)68(136)80(148)56(27)58-29(111(168)188-99)12-45(128)70(138)82(58)150)190-113(170)33-14-47(130)74(142)88(156)90(33)175-48-15-30-61(85(153)75(48)143)59-24(7-40(123)71(139)83(59)151)105(162)180-91-50(17-172-103(30)160)177-114(171)97-94(91)184-108(165)26-9-42(125)67(135)79(147)55(26)57-28(110(167)186-97)11-44(127)69(137)81(57)149/h1-16,50-52,91-99,114-156,171H,17-19H2/t50-,51-,52-,91-,92-,93+,94+,95+,96+,97-,98-,99-,114?,115+,116+/m1/s1 3D Structure for NP0333935 (Heterophylliin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C116H78O74 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2655.8161 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2654.23403 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(1S,2S,19R,20S,22R)-20-(2-{[(1R,2S,19R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-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-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[(1S,2S,19R,20S,22R)-20-(2-{[(1R,2S,19R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-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-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C1(O)O[C@]2([H])COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@]4([H])O[C@]5([H])COC(=O)C6=CC(OC7=C(O)C(O)=C(O)C=C7C(=O)O[C@]7([H])O[C@]8([H])COC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)O[C@@]8([H])[C@]([H])(OC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@]7([H])OC(=O)C7=CC(O)=C(O)C(O)=C7)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@]5([H])[C@]5([H])OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@]45[H])=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]2([H])[C@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]12[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C116H78O74/c117-34-1-20(2-35(118)63(34)131)100(157)183-95-92-51(18-173-102(159)22-5-38(121)65(133)77(145)53(22)54-23(106(163)181-92)6-39(122)66(134)78(54)146)178-115(98(95)187-101(158)21-3-36(119)64(132)37(120)4-21)189-112(169)32-13-46(129)73(141)87(155)89(32)176-49-16-31-62(86(154)76(49)144)60-25(8-41(124)72(140)84(60)152)107(164)182-93-52(19-174-104(31)161)179-116(99-96(93)185-109(166)27-10-43(126)68(136)80(148)56(27)58-29(111(168)188-99)12-45(128)70(138)82(58)150)190-113(170)33-14-47(130)74(142)88(156)90(33)175-48-15-30-61(85(153)75(48)143)59-24(7-40(123)71(139)83(59)151)105(162)180-91-50(17-172-103(30)160)177-114(171)97-94(91)184-108(165)26-9-42(125)67(135)79(147)55(26)57-28(110(167)186-97)11-44(127)69(137)81(57)149/h1-16,50-52,91-99,114-156,171H,17-19H2/t50-,51-,52-,91-,92-,93+,94+,95+,96+,97-,98-,99-,114?,115+,116+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DPOQQDMKYYPGKM-FKIBXKAQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB011017 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
