Showing NP-Card for Prunolide H (NP0331219)
Record Information | ||||||||||||||||
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Version | 2.0 | |||||||||||||||
Created at | 2022-12-21 20:01:06 UTC | |||||||||||||||
Updated at | 2024-09-03 04:14:57 UTC | |||||||||||||||
NP-MRD ID | NP0331219 | |||||||||||||||
Natural Product DOI | https://doi.org/10.57994/0099 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Prunolide H | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331219 (Prunolide H)Mrv1652312212221012D 47 53 0 0 1 0 999 V2000 3.4528 4.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 3.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 2.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1731 1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6801 -0.4353 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.5134 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 0.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 1.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 2.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 1.9095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4692 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 -1.7170 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 -0.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 -1.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 -0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 1.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 -0.0584 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 1.9019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5988 2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 0.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 0.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.0152 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 3.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 2.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 4.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 2.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 14 13 1 6 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 15 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 25 32 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 35 42 1 0 0 0 0 34 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 33 45 1 1 0 0 0 44 46 2 0 0 0 0 33 47 1 0 0 0 0 14 47 1 0 0 0 0 M END 3D SDF for NP0331219 (Prunolide H)Mrv1652312212221012D 47 53 0 0 1 0 999 V2000 3.4528 4.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 3.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 2.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1731 1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6801 -0.4353 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.5134 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 0.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 1.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 2.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 1.9095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4692 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 -1.7170 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 -0.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 -1.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 -0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 1.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 -0.0584 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 1.9019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5988 2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 0.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 0.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.0152 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 2.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 3.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 2.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 4.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 2.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 2 13 1 0 0 0 0 14 13 1 6 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 15 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 25 32 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 35 42 1 0 0 0 0 34 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 33 45 1 1 0 0 0 44 46 2 0 0 0 0 33 47 1 0 0 0 0 14 47 1 0 0 0 0 M END > <DATABASE_ID> NP0331219 > <DATABASE_NAME> NP-MRD > <SMILES> OC1=CC=C(C=C1Br)C1=CC(=O)O[C@]11O[C@]2(OC(=O)C=C2C2=CC(Br)=C(O)C=C2)C(=C1C1=CC=C(O)C(Br)=C1)C1=CC(Br)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C34H18Br4O9/c35-21-9-15(1-5-25(21)39)19-13-29(43)45-33(19)31(17-3-7-27(41)23(37)11-17)32(18-4-8-28(42)24(38)12-18)34(47-33)20(14-30(44)46-34)16-2-6-26(40)22(36)10-16/h1-14,39-42H/t33-,34-/m0/s1 > <INCHI_KEY> OYWHZBOUBCKDAO-HEVIKAOCSA-N > <FORMULA> C34H18Br4O9 > <MOLECULAR_WEIGHT> 890.125 > <EXACT_MASS> 885.768434 $$$$ PDB for NP0331219 (Prunolide H)HEADER PROTEIN 21-DEC-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-DEC-22 0 HETATM 1 O UNK 0 6.445 7.518 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 6.929 6.056 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.397 5.589 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.405 4.049 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.656 3.150 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.504 1.618 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.755 0.720 0.000 0.00 0.00 C+0 HETATM 8 Br UNK 0 10.603 -0.813 0.000 0.00 0.00 Br+0 HETATM 9 C UNK 0 12.158 1.354 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 13.409 0.456 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 12.311 2.887 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.060 3.785 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 6.225 4.905 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 6.943 3.564 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.476 2.097 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 7.388 0.856 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.770 -0.554 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.682 -1.795 0.000 0.00 0.00 C+0 HETATM 19 Br UNK 0 7.064 -3.205 0.000 0.00 0.00 Br+0 HETATM 20 C UNK 0 9.213 -1.625 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 10.125 -2.866 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 9.831 -0.215 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 8.919 1.026 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.936 2.088 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.038 0.837 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.672 -0.566 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.774 -1.817 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.242 -1.665 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 1.343 -2.916 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 1.607 -0.261 0.000 0.00 0.00 C+0 HETATM 31 Br UNK 0 0.075 -0.109 0.000 0.00 0.00 Br+0 HETATM 32 C UNK 0 2.505 0.990 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.452 3.550 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.984 4.018 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.744 3.106 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.333 3.724 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.907 2.812 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.738 1.281 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.979 0.369 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 0.673 0.663 0.000 0.00 0.00 C+0 HETATM 41 Br UNK 0 -0.731 0.028 0.000 0.00 0.00 Br+0 HETATM 42 C UNK 0 1.913 1.575 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.976 5.558 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4.438 6.042 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 5.250 4.995 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 4.905 7.509 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 5.692 4.463 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 13 CONECT 3 2 4 CONECT 4 3 5 14 CONECT 5 4 6 12 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 5 CONECT 13 2 14 CONECT 14 13 4 15 47 CONECT 15 14 16 24 CONECT 16 15 17 23 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 16 CONECT 24 15 25 33 CONECT 25 24 26 32 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 25 CONECT 33 24 34 45 47 CONECT 34 33 35 43 CONECT 35 34 36 42 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 35 CONECT 43 34 44 CONECT 44 43 45 46 CONECT 45 44 33 CONECT 46 44 CONECT 47 33 14 MASTER 0 0 0 0 0 0 0 0 47 0 106 0 END SMILES for NP0331219 (Prunolide H)OC1=CC=C(C=C1Br)C1=CC(=O)O[C@]11O[C@]2(OC(=O)C=C2C2=CC(Br)=C(O)C=C2)C(=C1C1=CC=C(O)C(Br)=C1)C1=CC(Br)=C(O)C=C1 INCHI for NP0331219 (Prunolide H)InChI=1S/C34H18Br4O9/c35-21-9-15(1-5-25(21)39)19-13-29(43)45-33(19)31(17-3-7-27(41)23(37)11-17)32(18-4-8-28(42)24(38)12-18)34(47-33)20(14-30(44)46-34)16-2-6-26(40)22(36)10-16/h1-14,39-42H/t33-,34-/m0/s1 3D Structure for NP0331219 (Prunolide H) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C34H18Br4O9 | |||||||||||||||
Average Mass | 890.1250 Da | |||||||||||||||
Monoisotopic Mass | 885.76843 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | OC1=CC=C(C=C1Br)C1=CC(=O)O[C@]11O[C@]2(OC(=O)C=C2C2=CC(Br)=C(O)C=C2)C(=C1C1=CC=C(O)C(Br)=C1)C1=CC(Br)=C(O)C=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C34H18Br4O9/c35-21-9-15(1-5-25(21)39)19-13-29(43)45-33(19)31(17-3-7-27(41)23(37)11-17)32(18-4-8-28(42)24(38)12-18)34(47-33)20(14-30(44)46-34)16-2-6-26(40)22(36)10-16/h1-14,39-42H/t33-,34-/m0/s1 | |||||||||||||||
InChI Key | OYWHZBOUBCKDAO-HEVIKAOCSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
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Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |