Showing NP-Card for (3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone + (NP0036893)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:56:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:08:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036893 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone + | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CHEMBL2071430 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone + is found in Machilus yaoshansis. (3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone + was first documented in 2012 (Gan, M., et al.). Based on a literature review very few articles have been published on CHEMBL2071430. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0036893 ((3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone +)
Mrv1652306202121563D
136143 0 0 0 0 999 V2000
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M END
3D MOL for NP0036893 ((3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone +)
RDKit 3D
136143 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0036893 ((3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone +)
Mrv1652306202121563D
136143 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
NP0036893
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])[C@]4(O[H])C(=O)O[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C4([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H74O16/c1-21(2)17-23-18-46(55,41(54)59-23)25-11-15-44(7)24(25)9-10-29-43(6)14-13-30(42(4,5)28(43)12-16-45(29,44)8)60-40-37(62-39-35(53)33(51)31(49)22(3)58-39)36(27(48)20-57-40)61-38-34(52)32(50)26(47)19-56-38/h17,22-40,47-53,55H,9-16,18-20H2,1-8H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,43-,44+,45+,46-/m0/s1
> <INCHI_KEY>
QQZPCWCERZJGPZ-OZYLMCBOSA-N
> <FORMULA>
C46H74O16
> <MOLECULAR_WEIGHT>
883.082
> <EXACT_MASS>
882.497686303
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
95.6223688654782
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,5S)-3-hydroxy-3-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-(2-methylprop-1-en-1-yl)oxolan-2-one
> <ALOGPS_LOGP>
2.02
> <JCHEM_LOGP>
2.622195356333333
> <ALOGPS_LOGS>
-3.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.14477391596457
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.68634861139271
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580662123574
> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999995
> <JCHEM_REFRACTIVITY>
218.8805000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,5S)-3-hydroxy-3-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-(2-methylprop-1-en-1-yl)oxolan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0036893 ((3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone +)
RDKit 3D
136143 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0036893 ((3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone +)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -0.795 -4.287 -11.886 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.512 -4.526 -10.428 0.00 0.00 C+0 HETATM 3 C UNK 0 0.949 -4.681 -10.093 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.454 -4.604 -9.466 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.941 -4.483 -9.652 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.460 -3.070 -9.851 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.818 -2.597 -8.447 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.915 -1.691 -8.536 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.636 -1.926 -7.699 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.116 -0.668 -8.458 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.998 0.471 -7.433 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.882 -0.237 -6.070 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.418 -0.790 -5.992 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.929 -1.370 -6.283 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.912 -2.342 -5.109 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.213 -1.611 -3.789 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.291 -0.389 -3.531 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.437 0.281 -2.093 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.861 0.833 -1.854 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.164 -0.799 -1.004 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.969 -0.246 0.407 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.874 0.818 0.479 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.783 1.371 1.803 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.203 0.484 2.770 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.218 -0.264 3.443 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.213 0.540 4.090 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.643 1.816 4.719 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.796 2.927 3.816 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.166 1.583 5.061 0.00 0.00 C+0 HETATM 30 O UNK 0 0.343 2.751 5.736 0.00 0.00 O+0 HETATM 31 C UNK 0 1.302 2.445 6.751 0.00 0.00 C+0 HETATM 32 O UNK 0 0.679 1.775 7.845 0.00 0.00 O+0 HETATM 33 C UNK 0 1.610 1.466 8.885 0.00 0.00 C+0 HETATM 34 C UNK 0 2.251 2.729 9.460 0.00 0.00 C+0 HETATM 35 O UNK 0 3.239 2.390 10.434 0.00 0.00 O+0 HETATM 36 C UNK 0 2.896 3.543 8.338 0.00 0.00 C+0 HETATM 37 O UNK 0 3.370 4.790 8.870 0.00 0.00 O+0 HETATM 38 C UNK 0 1.892 3.789 7.215 0.00 0.00 C+0 HETATM 39 O UNK 0 2.552 4.469 6.134 0.00 0.00 O+0 HETATM 40 C UNK 0 0.642 1.323 3.772 0.00 0.00 C+0 HETATM 41 O UNK 0 1.868 0.663 4.163 0.00 0.00 O+0 HETATM 42 C UNK 0 2.920 0.802 3.211 0.00 0.00 C+0 HETATM 43 O UNK 0 2.828 -0.160 2.155 0.00 0.00 O+0 HETATM 44 C UNK 0 2.935 -1.520 2.612 0.00 0.00 C+0 HETATM 45 C UNK 0 2.753 -2.421 1.395 0.00 0.00 C+0 HETATM 46 C UNK 0 4.283 -1.774 3.301 0.00 0.00 C+0 HETATM 47 O UNK 0 4.343 -3.093 3.846 0.00 0.00 O+0 HETATM 48 C UNK 0 4.495 -0.752 4.423 0.00 0.00 C+0 HETATM 49 O UNK 0 5.830 -0.911 4.934 0.00 0.00 O+0 HETATM 50 C UNK 0 4.289 0.675 3.910 0.00 0.00 C+0 HETATM 51 O UNK 0 5.369 0.989 3.007 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.089 1.985 -0.540 0.00 0.00 C+0 HETATM 53 C UNK 0 0.208 2.844 -0.524 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.226 2.927 -0.091 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.302 1.370 -1.973 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.382 2.403 -3.118 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.237 1.730 -4.490 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.272 0.609 -4.766 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.648 1.307 -4.965 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.228 -3.936 -7.845 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.047 -4.080 -6.949 0.00 0.00 O+0 HETATM 62 O UNK 0 -3.591 -4.966 -8.470 0.00 0.00 O+0 HETATM 63 H UNK 0 -0.413 -5.120 -12.485 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.861 -4.187 -12.106 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.303 -3.367 -12.219 0.00 0.00 H+0 HETATM 66 H UNK 0 1.373 -5.532 -10.635 0.00 0.00 H+0 HETATM 67 H UNK 0 1.499 -3.778 -10.375 0.00 0.00 H+0 HETATM 68 H UNK 0 1.114 -4.851 -9.024 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.127 -4.799 -8.445 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.258 -5.128 -10.480 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.764 -2.419 -10.387 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.371 -3.107 -10.466 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.434 -1.797 -7.714 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.818 -2.649 -7.614 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.139 -0.887 -8.904 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.773 -0.354 -9.277 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.902 1.078 -7.516 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.148 1.126 -7.653 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.174 -1.472 -6.811 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.207 -1.345 -5.077 0.00 0.00 H+0 HETATM 81 H UNK 0 0.314 0.021 -6.064 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.933 -0.934 -6.322 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.947 -2.856 -5.037 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.662 -3.124 -5.237 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.109 -2.344 -2.983 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.265 -1.307 -3.795 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.285 -0.824 -3.486 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.619 0.280 -2.414 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.959 1.887 -2.115 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.174 0.754 -0.809 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.264 -1.370 -1.269 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.989 -1.522 -0.968 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.906 0.146 0.817 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.710 -1.086 1.062 0.00 0.00 H+0 HETATM 95 H UNK 0 0.087 0.343 0.234 0.00 0.00 H+0 HETATM 96 H UNK 0 0.430 -0.247 2.268 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.004 0.766 3.366 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.648 -0.093 4.872 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.213 2.089 5.613 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.606 2.611 2.909 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.096 0.716 5.731 0.00 0.00 H+0 HETATM 102 H UNK 0 2.094 1.820 6.324 0.00 0.00 H+0 HETATM 103 H UNK 0 1.072 0.931 9.675 0.00 0.00 H+0 HETATM 104 H UNK 0 2.369 0.770 8.506 0.00 0.00 H+0 HETATM 105 H UNK 0 1.490 3.338 9.963 0.00 0.00 H+0 HETATM 106 H UNK 0 3.695 3.232 10.638 0.00 0.00 H+0 HETATM 107 H UNK 0 3.786 3.028 7.954 0.00 0.00 H+0 HETATM 108 H UNK 0 3.600 5.330 8.087 0.00 0.00 H+0 HETATM 109 H UNK 0 1.098 4.460 7.566 0.00 0.00 H+0 HETATM 110 H UNK 0 1.864 4.560 5.443 0.00 0.00 H+0 HETATM 111 H UNK 0 0.908 2.291 3.326 0.00 0.00 H+0 HETATM 112 H UNK 0 2.882 1.791 2.738 0.00 0.00 H+0 HETATM 113 H UNK 0 2.112 -1.737 3.305 0.00 0.00 H+0 HETATM 114 H UNK 0 3.531 -2.231 0.648 0.00 0.00 H+0 HETATM 115 H UNK 0 1.794 -2.212 0.908 0.00 0.00 H+0 HETATM 116 H UNK 0 2.779 -3.480 1.668 0.00 0.00 H+0 HETATM 117 H UNK 0 5.102 -1.693 2.575 0.00 0.00 H+0 HETATM 118 H UNK 0 5.114 -3.094 4.449 0.00 0.00 H+0 HETATM 119 H UNK 0 3.814 -0.966 5.255 0.00 0.00 H+0 HETATM 120 H UNK 0 6.392 -0.307 4.406 0.00 0.00 H+0 HETATM 121 H UNK 0 4.364 1.375 4.749 0.00 0.00 H+0 HETATM 122 H UNK 0 5.078 0.747 2.106 0.00 0.00 H+0 HETATM 123 H UNK 0 0.097 3.764 -1.107 0.00 0.00 H+0 HETATM 124 H UNK 0 1.058 2.285 -0.929 0.00 0.00 H+0 HETATM 125 H UNK 0 0.474 3.153 0.493 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.936 3.502 0.796 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.138 2.393 0.177 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.474 3.659 -0.866 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.363 0.823 -2.162 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.302 2.990 -3.069 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.564 3.126 -3.039 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.292 2.496 -5.274 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.218 1.331 -4.527 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.481 0.605 -5.042 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.658 1.940 -5.856 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.898 1.993 -4.157 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 4 1 3 CONECT 3 2 66 67 68 CONECT 4 5 2 69 CONECT 5 6 62 4 70 CONECT 6 7 5 71 72 CONECT 7 9 6 60 8 CONECT 8 7 73 CONECT 9 10 14 7 74 CONECT 10 11 9 75 76 CONECT 11 12 10 77 78 CONECT 12 58 14 11 13 CONECT 13 12 79 80 81 CONECT 14 15 12 9 82 CONECT 15 14 16 83 84 CONECT 16 17 15 85 86 CONECT 17 18 58 16 87 CONECT 18 20 55 17 19 CONECT 19 18 88 89 90 CONECT 20 21 18 91 92 CONECT 21 20 22 93 94 CONECT 22 52 23 21 95 CONECT 23 22 24 CONECT 24 40 25 23 96 CONECT 25 26 24 CONECT 26 27 25 97 98 CONECT 27 29 26 28 99 CONECT 28 27 100 CONECT 29 40 27 30 101 CONECT 30 29 31 CONECT 31 38 32 30 102 CONECT 32 33 31 CONECT 33 34 32 103 104 CONECT 34 36 33 35 105 CONECT 35 34 106 CONECT 36 38 34 37 107 CONECT 37 36 108 CONECT 38 31 36 39 109 CONECT 39 38 110 CONECT 40 24 29 41 111 CONECT 41 42 40 CONECT 42 50 43 41 112 CONECT 43 42 44 CONECT 44 43 46 45 113 CONECT 45 44 114 115 116 CONECT 46 44 48 47 117 CONECT 47 46 118 CONECT 48 50 49 46 119 CONECT 49 48 120 CONECT 50 48 42 51 121 CONECT 51 50 122 CONECT 52 22 55 53 54 CONECT 53 52 123 124 125 CONECT 54 52 126 127 128 CONECT 55 52 18 56 129 CONECT 56 55 57 130 131 CONECT 57 56 58 132 133 CONECT 58 57 17 12 59 CONECT 59 58 134 135 136 CONECT 60 62 7 61 CONECT 61 60 CONECT 62 5 60 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 3 CONECT 67 3 CONECT 68 3 CONECT 69 4 CONECT 70 5 CONECT 71 6 CONECT 72 6 CONECT 73 8 CONECT 74 9 CONECT 75 10 CONECT 76 10 CONECT 77 11 CONECT 78 11 CONECT 79 13 CONECT 80 13 CONECT 81 13 CONECT 82 14 CONECT 83 15 CONECT 84 15 CONECT 85 16 CONECT 86 16 CONECT 87 17 CONECT 88 19 CONECT 89 19 CONECT 90 19 CONECT 91 20 CONECT 92 20 CONECT 93 21 CONECT 94 21 CONECT 95 22 CONECT 96 24 CONECT 97 26 CONECT 98 26 CONECT 99 27 CONECT 100 28 CONECT 101 29 CONECT 102 31 CONECT 103 33 CONECT 104 33 CONECT 105 34 CONECT 106 35 CONECT 107 36 CONECT 108 37 CONECT 109 38 CONECT 110 39 CONECT 111 40 CONECT 112 42 CONECT 113 44 CONECT 114 45 CONECT 115 45 CONECT 116 45 CONECT 117 46 CONECT 118 47 CONECT 119 48 CONECT 120 49 CONECT 121 50 CONECT 122 51 CONECT 123 53 CONECT 124 53 CONECT 125 53 CONECT 126 54 CONECT 127 54 CONECT 128 54 CONECT 129 55 CONECT 130 56 CONECT 131 56 CONECT 132 57 CONECT 133 57 CONECT 134 59 CONECT 135 59 CONECT 136 59 MASTER 0 0 0 0 0 0 0 0 136 0 286 0 END 3D PDB for NP0036893 ((3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone +)SMILES for NP0036893 ((3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone +)[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])[C@]4(O[H])C(=O)O[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C4([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0036893 ((3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone +)InChI=1S/C46H74O16/c1-21(2)17-23-18-46(55,41(54)59-23)25-11-15-44(7)24(25)9-10-29-43(6)14-13-30(42(4,5)28(43)12-16-45(29,44)8)60-40-37(62-39-35(53)33(51)31(49)22(3)58-39)36(27(48)20-57-40)61-38-34(52)32(50)26(47)19-56-38/h17,22-40,47-53,55H,9-16,18-20H2,1-8H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,43-,44+,45+,46-/m0/s1 Structure for NP0036893 ((3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone +)
3D Structure for NP0036893 ((3beta,20S,23S)-3,20,23-trihydroxydammar-24-en-21-oic acid-21,23-lactone +) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C46H74O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 883.0820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 882.49769 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,5S)-3-hydroxy-3-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-(2-methylprop-1-en-1-yl)oxolan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,5S)-3-hydroxy-3-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-{[(2S,3R,4S,5S)-5-hydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-(2-methylprop-1-en-1-yl)oxolan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])[C@]4(O[H])C(=O)O[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C4([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H74O16/c1-21(2)17-23-18-46(55,41(54)59-23)25-11-15-44(7)24(25)9-10-29-43(6)14-13-30(42(4,5)28(43)12-16-45(29,44)8)60-40-37(62-39-35(53)33(51)31(49)22(3)58-39)36(27(48)20-57-40)61-38-34(52)32(50)26(47)19-56-38/h17,22-40,47-53,55H,9-16,18-20H2,1-8H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,43-,44+,45+,46-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QQZPCWCERZJGPZ-OZYLMCBOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic 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 | 28503582 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 60200862 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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