Showing NP-Card for Kodaistatin A (NP0003428)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:41:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003428 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Kodaistatin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Kodaistatin A is found in Aspergillus and Aspergillus terreus Thom DSM 11247 . It was first documented in 2000 (PMID: 10994809). Based on a literature review very few articles have been published on (5Z)-3-(2-{5-acetyl-2-[(3E,5E)-5,7-dimethyl-2-oxonona-3,5-dien-1-yl]-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl}-4,5-dihydroxyphenyl)-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-2,5-dihydrofuran-2-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003428 (Kodaistatin A)Mrv1652307012117093D 80 83 0 0 0 0 999 V2000 8.1170 2.3179 3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 2.1723 2.5221 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7570 2.3127 1.0596 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3118 3.6323 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 1.7282 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 1.5433 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 1.9565 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 0.9277 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 0.6891 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 0.0711 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 -0.2162 -2.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 -0.2435 -1.1805 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2008 -1.6779 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 -2.5863 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 -2.3582 -2.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -3.2105 -3.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 -3.0822 -4.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 -3.9361 -6.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 -2.1204 -5.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 -2.0202 -6.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 -1.3159 -4.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 -1.4082 -2.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 -0.5533 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 -0.8200 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 -2.0767 -0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0894 0.4159 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 0.5228 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9436 1.7639 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 1.8009 3.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 2.9626 4.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4458 4.1291 3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 5.3077 4.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5515 4.1060 2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3003 2.9312 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 1.4696 -0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 0.9249 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 1.5767 -2.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -3.8849 -0.7518 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8661 -4.9569 -1.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -4.1042 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -3.2494 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 -5.0258 0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 -3.7895 -0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4987 -4.0607 -1.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -2.3261 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 -1.7297 1.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7393 1.4670 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5241 3.3036 2.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9616 2.1636 4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 2.8542 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 1.0712 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6895 1.6087 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 3.6464 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3886 3.7579 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7882 4.5011 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 1.3815 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 1.8942 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 1.3240 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 3.0515 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 0.6515 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 0.9309 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 0.4091 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -0.0704 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -3.9770 -3.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -3.8183 -6.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3647 -1.3056 -6.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -0.5671 -4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0634 -2.3614 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9931 -0.3940 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 0.8778 3.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 2.9959 5.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6831 5.4195 4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 5.0326 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 2.9565 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 -5.3233 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 -2.1940 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -3.5218 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -3.4244 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -4.3636 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -4.4872 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 14 38 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 13 1 0 0 0 0 22 15 1 0 0 0 0 36 23 1 0 0 0 0 34 28 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 2 50 1 0 0 0 0 2 51 1 0 0 0 0 3 52 1 6 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 4 55 1 0 0 0 0 5 56 1 0 0 0 0 7 57 1 0 0 0 0 7 58 1 0 0 0 0 7 59 1 0 0 0 0 8 60 1 0 0 0 0 9 61 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 16 64 1 0 0 0 0 18 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 25 68 1 0 0 0 0 27 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 39 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 43 79 1 1 0 0 0 44 80 1 0 0 0 0 M END 3D MOL for NP0003428 (Kodaistatin A)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 8.1170 2.3179 3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 2.1723 2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7570 2.3127 1.0596 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3118 3.6323 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 1.7282 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 1.5433 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 1.9565 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 0.9277 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 0.6891 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 0.0711 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 -0.2162 -2.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 -0.2435 -1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 -1.6779 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 -2.5863 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 -2.3582 -2.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -3.2105 -3.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 -3.0822 -4.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 -3.9361 -6.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 -2.1204 -5.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 -2.0202 -6.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 -1.3159 -4.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 -1.4082 -2.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 -0.5533 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 -0.8200 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 -2.0767 -0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0894 0.4159 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 0.5228 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9436 1.7639 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 1.8009 3.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 2.9626 4.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4458 4.1291 3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 5.3077 4.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5515 4.1060 2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3003 2.9312 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 1.4696 -0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 0.9249 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 1.5767 -2.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -3.8849 -0.7518 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8661 -4.9569 -1.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -4.1042 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -3.2494 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 -5.0258 0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 -3.7895 -0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4987 -4.0607 -1.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -2.3261 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 -1.7297 1.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7393 1.4670 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5241 3.3036 2.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9616 2.1636 4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 2.8542 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 1.0712 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6895 1.6087 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 3.6464 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3886 3.7579 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7882 4.5011 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 1.3815 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 1.8942 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 1.3240 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 3.0515 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 0.6515 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 0.9309 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 0.4091 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -0.0704 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -3.9770 -3.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -3.8183 -6.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3647 -1.3056 -6.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -0.5671 -4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0634 -2.3614 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9931 -0.3940 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 0.8778 3.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 2.9959 5.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6831 5.4195 4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 5.0326 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 2.9565 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 -5.3233 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 -2.1940 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -3.5218 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -3.4244 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -4.3636 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -4.4872 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 26 35 1 0 35 36 1 0 36 37 2 0 14 38 1 0 38 39 1 6 38 40 1 0 40 41 1 0 40 42 2 0 38 43 1 0 43 44 1 0 43 45 1 0 45 46 2 0 45 13 1 0 22 15 1 0 36 23 1 0 34 28 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 6 4 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 7 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 9 61 1 0 12 62 1 0 12 63 1 0 16 64 1 0 18 65 1 0 20 66 1 0 21 67 1 0 25 68 1 0 27 69 1 0 29 70 1 0 30 71 1 0 32 72 1 0 33 73 1 0 34 74 1 0 39 75 1 0 41 76 1 0 41 77 1 0 41 78 1 0 43 79 1 1 44 80 1 0 M END 3D SDF for NP0003428 (Kodaistatin A)Mrv1652307012117093D 80 83 0 0 0 0 999 V2000 8.1170 2.3179 3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 2.1723 2.5221 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7570 2.3127 1.0596 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3118 3.6323 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 1.7282 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 1.5433 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 1.9565 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 0.9277 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 0.6891 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 0.0711 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 -0.2162 -2.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 -0.2435 -1.1805 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2008 -1.6779 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 -2.5863 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 -2.3582 -2.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -3.2105 -3.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 -3.0822 -4.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 -3.9361 -6.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 -2.1204 -5.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 -2.0202 -6.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 -1.3159 -4.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 -1.4082 -2.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 -0.5533 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 -0.8200 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 -2.0767 -0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0894 0.4159 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 0.5228 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9436 1.7639 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 1.8009 3.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 2.9626 4.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4458 4.1291 3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 5.3077 4.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5515 4.1060 2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3003 2.9312 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 1.4696 -0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 0.9249 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 1.5767 -2.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -3.8849 -0.7518 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8661 -4.9569 -1.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -4.1042 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -3.2494 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 -5.0258 0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 -3.7895 -0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4987 -4.0607 -1.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -2.3261 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 -1.7297 1.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7393 1.4670 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5241 3.3036 2.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9616 2.1636 4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 2.8542 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 1.0712 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6895 1.6087 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 3.6464 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3886 3.7579 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7882 4.5011 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 1.3815 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 1.8942 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 1.3240 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 3.0515 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 0.6515 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 0.9309 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 0.4091 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -0.0704 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -3.9770 -3.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -3.8183 -6.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3647 -1.3056 -6.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -0.5671 -4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0634 -2.3614 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9931 -0.3940 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 0.8778 3.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 2.9959 5.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6831 5.4195 4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 5.0326 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 2.9565 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 -5.3233 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 -2.1940 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -3.5218 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -3.4244 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -4.3636 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -4.4872 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 14 38 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 13 1 0 0 0 0 22 15 1 0 0 0 0 36 23 1 0 0 0 0 34 28 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 2 50 1 0 0 0 0 2 51 1 0 0 0 0 3 52 1 6 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 4 55 1 0 0 0 0 5 56 1 0 0 0 0 7 57 1 0 0 0 0 7 58 1 0 0 0 0 7 59 1 0 0 0 0 8 60 1 0 0 0 0 9 61 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 16 64 1 0 0 0 0 18 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 25 68 1 0 0 0 0 27 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 39 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 43 79 1 1 0 0 0 44 80 1 0 0 0 0 M END > <DATABASE_ID> NP0003428 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C(=O)O\C1=C(\[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C([H])C(O[H])=C(O[H])C([H])=C1C1=C(C(=O)[C@]([H])(O[H])[C@@]1(O[H])C(=O)C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H34O11/c1-5-17(2)12-18(3)6-9-22(38)14-25-30(35(45,19(4)36)33(43)31(25)41)24-16-27(40)26(39)15-23(24)29-32(42)28(46-34(29)44)13-20-7-10-21(37)11-8-20/h6-13,15-17,33,37,39-40,42-43,45H,5,14H2,1-4H3/b9-6+,18-12+,28-13-/t17-,33-,35+/m0/s1 > <INCHI_KEY> YACYONYLJTYMLP-AIXQLNHRSA-N > <FORMULA> C35H34O11 > <MOLECULAR_WEIGHT> 630.646 > <EXACT_MASS> 630.210111915 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 65.93716404206114 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5Z)-3-{2-[(4R,5R)-5-acetyl-2-[(3E,5E)-5,7-dimethyl-2-oxonona-3,5-dien-1-yl]-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-2,5-dihydrofuran-2-one > <ALOGPS_LOGP> 4.02 > <JCHEM_LOGP> 4.215465357666667 > <ALOGPS_LOGS> -4.69 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.637195122498388 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.464211332530783 > <JCHEM_PKA_STRONGEST_BASIC> -4.110212849797866 > <JCHEM_POLAR_SURFACE_AREA> 198.89 > <JCHEM_REFRACTIVITY> 172.3466 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.28e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (5Z)-3-{2-[(4R,5R)-5-acetyl-2-[(3E,5E)-5,7-dimethyl-2-oxonona-3,5-dien-1-yl]-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]furan-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003428 (Kodaistatin A)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 8.1170 2.3179 3.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 2.1723 2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7570 2.3127 1.0596 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3118 3.6323 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 1.7282 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 1.5433 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 1.9565 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 0.9277 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 0.6891 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 0.0711 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 -0.2162 -2.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 -0.2435 -1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 -1.6779 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 -2.5863 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 -2.3582 -2.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -3.2105 -3.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 -3.0822 -4.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 -3.9361 -6.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 -2.1204 -5.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 -2.0202 -6.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 -1.3159 -4.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 -1.4082 -2.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 -0.5533 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 -0.8200 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 -2.0767 -0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0894 0.4159 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 0.5228 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9436 1.7639 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 1.8009 3.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 2.9626 4.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4458 4.1291 3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 5.3077 4.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5515 4.1060 2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3003 2.9312 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 1.4696 -0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 0.9249 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 1.5767 -2.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -3.8849 -0.7518 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8661 -4.9569 -1.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -4.1042 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -3.2494 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 -5.0258 0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 -3.7895 -0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4987 -4.0607 -1.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -2.3261 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 -1.7297 1.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7393 1.4670 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5241 3.3036 2.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9616 2.1636 4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 2.8542 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 1.0712 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6895 1.6087 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 3.6464 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3886 3.7579 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7882 4.5011 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 1.3815 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 1.8942 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 1.3240 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 3.0515 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 0.6515 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 0.9309 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 0.4091 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -0.0704 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -3.9770 -3.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -3.8183 -6.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3647 -1.3056 -6.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -0.5671 -4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0634 -2.3614 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9931 -0.3940 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 0.8778 3.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 2.9959 5.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6831 5.4195 4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 5.0326 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 2.9565 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 -5.3233 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 -2.1940 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -3.5218 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -3.4244 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -4.3636 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -4.4872 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 26 35 1 0 35 36 1 0 36 37 2 0 14 38 1 0 38 39 1 6 38 40 1 0 40 41 1 0 40 42 2 0 38 43 1 0 43 44 1 0 43 45 1 0 45 46 2 0 45 13 1 0 22 15 1 0 36 23 1 0 34 28 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 6 4 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 7 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 9 61 1 0 12 62 1 0 12 63 1 0 16 64 1 0 18 65 1 0 20 66 1 0 21 67 1 0 25 68 1 0 27 69 1 0 29 70 1 0 30 71 1 0 32 72 1 0 33 73 1 0 34 74 1 0 39 75 1 0 41 76 1 0 41 77 1 0 41 78 1 0 43 79 1 1 44 80 1 0 M END PDB for NP0003428 (Kodaistatin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 8.117 2.318 3.143 0.00 0.00 C+0 HETATM 2 C UNK 0 6.686 2.172 2.522 0.00 0.00 C+0 HETATM 3 C UNK 0 6.757 2.313 1.060 0.00 0.00 C+0 HETATM 4 C UNK 0 7.312 3.632 0.544 0.00 0.00 C+0 HETATM 5 C UNK 0 5.725 1.728 0.215 0.00 0.00 C+0 HETATM 6 C UNK 0 4.440 1.543 0.534 0.00 0.00 C+0 HETATM 7 C UNK 0 3.955 1.956 1.852 0.00 0.00 C+0 HETATM 8 C UNK 0 3.543 0.928 -0.445 0.00 0.00 C+0 HETATM 9 C UNK 0 2.273 0.689 -0.249 0.00 0.00 C+0 HETATM 10 C UNK 0 1.494 0.071 -1.311 0.00 0.00 C+0 HETATM 11 O UNK 0 2.056 -0.216 -2.389 0.00 0.00 O+0 HETATM 12 C UNK 0 0.040 -0.244 -1.181 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.201 -1.678 -0.848 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.954 -2.586 -1.463 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.751 -2.358 -2.662 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.420 -3.211 -3.744 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.058 -3.082 -4.947 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.716 -3.936 -6.003 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.030 -2.120 -5.120 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.660 -2.020 -6.373 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.334 -1.316 -4.076 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.707 -1.408 -2.813 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.193 -0.553 -1.742 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.792 -0.820 -0.613 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.122 -2.077 -0.156 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.089 0.416 0.146 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.676 0.523 1.310 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.944 1.764 2.012 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.840 1.801 3.406 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.088 2.963 4.104 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.446 4.129 3.467 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.697 5.308 4.179 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.551 4.106 2.090 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.300 2.931 1.388 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.626 1.470 -0.612 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.079 0.925 -1.761 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.544 1.577 -2.717 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.824 -3.885 -0.752 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.866 -4.957 -1.636 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.766 -4.104 0.352 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.780 -3.249 1.553 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.576 -5.026 0.300 0.00 0.00 O+0 HETATM 43 C UNK 0 0.554 -3.789 -0.078 0.00 0.00 C+0 HETATM 44 O UNK 0 1.499 -4.061 -1.037 0.00 0.00 O+0 HETATM 45 C UNK 0 0.501 -2.326 0.288 0.00 0.00 C+0 HETATM 46 O UNK 0 0.921 -1.730 1.283 0.00 0.00 O+0 HETATM 47 H UNK 0 8.739 1.467 2.794 0.00 0.00 H+0 HETATM 48 H UNK 0 8.524 3.304 2.914 0.00 0.00 H+0 HETATM 49 H UNK 0 7.962 2.164 4.230 0.00 0.00 H+0 HETATM 50 H UNK 0 6.090 2.854 3.104 0.00 0.00 H+0 HETATM 51 H UNK 0 6.495 1.071 2.731 0.00 0.00 H+0 HETATM 52 H UNK 0 7.689 1.609 0.803 0.00 0.00 H+0 HETATM 53 H UNK 0 7.235 3.646 -0.562 0.00 0.00 H+0 HETATM 54 H UNK 0 8.389 3.758 0.785 0.00 0.00 H+0 HETATM 55 H UNK 0 6.788 4.501 1.010 0.00 0.00 H+0 HETATM 56 H UNK 0 5.982 1.381 -0.819 0.00 0.00 H+0 HETATM 57 H UNK 0 2.824 1.894 1.843 0.00 0.00 H+0 HETATM 58 H UNK 0 4.237 1.324 2.704 0.00 0.00 H+0 HETATM 59 H UNK 0 4.111 3.051 2.039 0.00 0.00 H+0 HETATM 60 H UNK 0 4.003 0.652 -1.421 0.00 0.00 H+0 HETATM 61 H UNK 0 1.798 0.931 0.665 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.441 0.409 -0.445 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.445 -0.070 -2.173 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.636 -3.977 -3.630 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.199 -3.818 -6.873 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.365 -1.306 -6.462 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.080 -0.567 -4.186 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.063 -2.361 0.030 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.993 -0.394 1.802 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.558 0.878 3.899 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.008 2.996 5.191 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.683 5.420 4.464 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.833 5.033 1.608 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.395 2.957 0.314 0.00 0.00 H+0 HETATM 75 H UNK 0 0.052 -5.323 -1.693 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.767 -2.194 1.253 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.926 -3.522 2.196 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.688 -3.424 2.183 0.00 0.00 H+0 HETATM 79 H UNK 0 0.628 -4.364 0.838 0.00 0.00 H+0 HETATM 80 H UNK 0 2.289 -4.487 -0.643 0.00 0.00 H+0 CONECT 1 2 47 48 49 CONECT 2 1 3 50 51 CONECT 3 2 4 5 52 CONECT 4 3 53 54 55 CONECT 5 3 6 56 CONECT 6 5 7 8 CONECT 7 6 57 58 59 CONECT 8 6 9 60 CONECT 9 8 10 61 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 62 63 CONECT 13 12 14 45 CONECT 14 13 15 38 CONECT 15 14 16 22 CONECT 16 15 17 64 CONECT 17 16 18 19 CONECT 18 17 65 CONECT 19 17 20 21 CONECT 20 19 66 CONECT 21 19 22 67 CONECT 22 21 23 15 CONECT 23 22 24 36 CONECT 24 23 25 26 CONECT 25 24 68 CONECT 26 24 27 35 CONECT 27 26 28 69 CONECT 28 27 29 34 CONECT 29 28 30 70 CONECT 30 29 31 71 CONECT 31 30 32 33 CONECT 32 31 72 CONECT 33 31 34 73 CONECT 34 33 28 74 CONECT 35 26 36 CONECT 36 35 37 23 CONECT 37 36 CONECT 38 14 39 40 43 CONECT 39 38 75 CONECT 40 38 41 42 CONECT 41 40 76 77 78 CONECT 42 40 CONECT 43 38 44 45 79 CONECT 44 43 80 CONECT 45 43 46 13 CONECT 46 45 CONECT 47 1 CONECT 48 1 CONECT 49 1 CONECT 50 2 CONECT 51 2 CONECT 52 3 CONECT 53 4 CONECT 54 4 CONECT 55 4 CONECT 56 5 CONECT 57 7 CONECT 58 7 CONECT 59 7 CONECT 60 8 CONECT 61 9 CONECT 62 12 CONECT 63 12 CONECT 64 16 CONECT 65 18 CONECT 66 20 CONECT 67 21 CONECT 68 25 CONECT 69 27 CONECT 70 29 CONECT 71 30 CONECT 72 32 CONECT 73 33 CONECT 74 34 CONECT 75 39 CONECT 76 41 CONECT 77 41 CONECT 78 41 CONECT 79 43 CONECT 80 44 MASTER 0 0 0 0 0 0 0 0 80 0 166 0 END SMILES for NP0003428 (Kodaistatin A)[H]OC1=C(C(=O)O\C1=C(\[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C([H])C(O[H])=C(O[H])C([H])=C1C1=C(C(=O)[C@]([H])(O[H])[C@@]1(O[H])C(=O)C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0003428 (Kodaistatin A)InChI=1S/C35H34O11/c1-5-17(2)12-18(3)6-9-22(38)14-25-30(35(45,19(4)36)33(43)31(25)41)24-16-27(40)26(39)15-23(24)29-32(42)28(46-34(29)44)13-20-7-10-21(37)11-8-20/h6-13,15-17,33,37,39-40,42-43,45H,5,14H2,1-4H3/b9-6+,18-12+,28-13-/t17-,33-,35+/m0/s1 3D Structure for NP0003428 (Kodaistatin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H34O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 630.6460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 630.21011 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5Z)-3-{2-[(4R,5R)-5-acetyl-2-[(3E,5E)-5,7-dimethyl-2-oxonona-3,5-dien-1-yl]-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-2,5-dihydrofuran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5Z)-3-{2-[(4R,5R)-5-acetyl-2-[(3E,5E)-5,7-dimethyl-2-oxonona-3,5-dien-1-yl]-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]furan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)\C=C(/C)\C=C\C(=O)CC1=C(C2=CC(O)=C(O)C=C2C2=C(O)\C(OC2=O)=C\C2=CC=C(O)C=C2)C(O)(C(O)C1=O)C(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H34O11/c1-5-17(2)12-18(3)6-9-22(38)14-25-30(35(45,19(4)36)33(43)31(25)41)24-16-27(40)26(39)15-23(24)29-32(42)28(46-34(29)44)13-20-7-10-21(37)11-8-20/h6-13,15-17,33,37,39-40,42-43,45H,5,14H2,1-4H3/b9-6+,18-12+,28-13- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YACYONYLJTYMLP-AIXQLNHRSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA019738 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444427 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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