Showing NP-Card for luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside (NP0042806)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:22:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042806 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside is found in Arthraxon hispidus. It was first documented in 2013 (Quan, G.-H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)Mrv1652306212102223D 52 55 0 0 0 0 999 V2000 2.4098 -4.3519 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -3.1730 -0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -3.2623 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -4.3986 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 -4.4113 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 -5.5606 0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 -3.2932 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 -3.2796 1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -4.2542 1.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4924 -2.0550 2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 -1.0299 2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 0.2396 3.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 0.2724 4.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 1.4852 5.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 2.6692 4.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 3.8834 5.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 2.6477 3.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 3.8127 2.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 1.4508 2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -1.0410 2.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 -2.1570 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -2.1160 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 -0.8676 0.7038 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3123 0.2412 0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 1.4334 0.0796 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2022 2.4815 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 1.9123 1.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4622 3.0385 1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 0.7608 2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 0.9381 2.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 -0.5921 2.1164 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5684 -1.6065 2.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -5.1589 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -4.6636 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 -4.1172 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -5.2915 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 -5.4330 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 -2.0454 3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 -0.6497 5.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 1.4786 6.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 3.7413 6.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 4.5109 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 1.4700 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.9772 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 1.2318 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 3.4100 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 2.1042 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 2.7094 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 2.1882 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 3.0445 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 -0.5229 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -1.1753 3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 24 23 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 21 20 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 20 1 0 0 0 0 23 22 1 0 0 0 0 12 13 2 0 0 0 0 23 31 1 0 0 0 0 13 14 1 0 0 0 0 31 29 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 17 1 0 0 0 0 29 27 1 0 0 0 0 17 19 2 0 0 0 0 19 12 1 0 0 0 0 11 12 1 0 0 0 0 4 5 1 0 0 0 0 15 16 1 0 0 0 0 5 7 2 0 0 0 0 17 18 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 3 1 0 0 0 0 3 2 1 0 0 0 0 21 7 1 0 0 0 0 8 9 2 0 0 0 0 27 25 1 0 0 0 0 31 32 1 0 0 0 0 25 24 1 0 0 0 0 2 1 1 0 0 0 0 25 26 1 0 0 0 0 23 44 1 6 0 0 0 27 49 1 1 0 0 0 28 50 1 0 0 0 0 31 51 1 1 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 25 45 1 6 0 0 0 4 36 1 0 0 0 0 10 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 19 43 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 6 37 1 0 0 0 0 32 52 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 M END 3D MOL for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 2.4098 -4.3519 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -3.1730 -0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -3.2623 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -4.3986 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 -4.4113 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 -5.5606 0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 -3.2932 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 -3.2796 1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -4.2542 1.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4924 -2.0550 2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 -1.0299 2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 0.2396 3.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 0.2724 4.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 1.4852 5.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 2.6692 4.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 3.8834 5.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 2.6477 3.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 3.8127 2.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 1.4508 2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -1.0410 2.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 -2.1570 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -2.1160 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 -0.8676 0.7038 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3123 0.2412 0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 1.4334 0.0796 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2022 2.4815 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 1.9123 1.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4622 3.0385 1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 0.7608 2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 0.9381 2.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 -0.5921 2.1164 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5684 -1.6065 2.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -5.1589 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -4.6636 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 -4.1172 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -5.2915 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 -5.4330 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 -2.0454 3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 -0.6497 5.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 1.4786 6.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 3.7413 6.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 4.5109 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 1.4700 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.9772 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 1.2318 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 3.4100 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 2.1042 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 2.7094 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 2.1882 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 3.0445 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 -0.5229 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -1.1753 3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 24 23 1 0 27 28 1 0 29 30 2 0 21 20 1 0 7 8 1 0 8 10 1 0 10 11 2 0 11 20 1 0 23 22 1 0 12 13 2 0 23 31 1 0 13 14 1 0 31 29 1 0 14 15 2 0 3 4 2 0 15 17 1 0 29 27 1 0 17 19 2 0 19 12 1 0 11 12 1 0 4 5 1 0 15 16 1 0 5 7 2 0 17 18 1 0 21 22 2 0 5 6 1 0 22 3 1 0 3 2 1 0 21 7 1 0 8 9 2 0 27 25 1 0 31 32 1 0 25 24 1 0 2 1 1 0 25 26 1 0 23 44 1 6 27 49 1 1 28 50 1 0 31 51 1 1 26 46 1 0 26 47 1 0 26 48 1 0 25 45 1 6 4 36 1 0 10 38 1 0 13 39 1 0 14 40 1 0 19 43 1 0 16 41 1 0 18 42 1 0 6 37 1 0 32 52 1 0 1 33 1 0 1 34 1 0 1 35 1 0 M END 3D SDF for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)Mrv1652306212102223D 52 55 0 0 0 0 999 V2000 2.4098 -4.3519 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -3.1730 -0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -3.2623 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -4.3986 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 -4.4113 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 -5.5606 0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 -3.2932 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 -3.2796 1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -4.2542 1.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4924 -2.0550 2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 -1.0299 2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 0.2396 3.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 0.2724 4.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 1.4852 5.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 2.6692 4.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 3.8834 5.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 2.6477 3.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 3.8127 2.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 1.4508 2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -1.0410 2.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 -2.1570 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -2.1160 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 -0.8676 0.7038 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3123 0.2412 0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 1.4334 0.0796 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2022 2.4815 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 1.9123 1.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4622 3.0385 1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 0.7608 2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 0.9381 2.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 -0.5921 2.1164 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5684 -1.6065 2.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -5.1589 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -4.6636 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 -4.1172 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -5.2915 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 -5.4330 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 -2.0454 3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 -0.6497 5.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 1.4786 6.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 3.7413 6.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 4.5109 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 1.4700 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.9772 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 1.2318 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 3.4100 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 2.1042 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 2.7094 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 2.1882 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 3.0445 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 -0.5229 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -1.1753 3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 24 23 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 21 20 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 20 1 0 0 0 0 23 22 1 0 0 0 0 12 13 2 0 0 0 0 23 31 1 0 0 0 0 13 14 1 0 0 0 0 31 29 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 17 1 0 0 0 0 29 27 1 0 0 0 0 17 19 2 0 0 0 0 19 12 1 0 0 0 0 11 12 1 0 0 0 0 4 5 1 0 0 0 0 15 16 1 0 0 0 0 5 7 2 0 0 0 0 17 18 1 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 3 1 0 0 0 0 3 2 1 0 0 0 0 21 7 1 0 0 0 0 8 9 2 0 0 0 0 27 25 1 0 0 0 0 31 32 1 0 0 0 0 25 24 1 0 0 0 0 2 1 1 0 0 0 0 25 26 1 0 0 0 0 23 44 1 6 0 0 0 27 49 1 1 0 0 0 28 50 1 0 0 0 0 31 51 1 1 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 25 45 1 6 0 0 0 4 36 1 0 0 0 0 10 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 19 43 1 0 0 0 0 16 41 1 0 0 0 0 18 42 1 0 0 0 0 6 37 1 0 0 0 0 32 52 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 M END > <DATABASE_ID> NP0042806 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(OC([H])([H])[H])C(=C2O1)[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C22H20O10/c1-8-18(27)19(28)20(29)22(31-8)17-15(30-2)7-13(26)16-12(25)6-14(32-21(16)17)9-3-4-10(23)11(24)5-9/h3-8,18,20,22-24,26-27,29H,1-2H3/t8-,18-,20-,22+/m0/s1 > <INCHI_KEY> JEWBCXDWJGCVDM-INKLYLOFSA-N > <FORMULA> C22H20O10 > <MOLECULAR_WEIGHT> 444.392 > <EXACT_MASS> 444.105646844 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 52 > <JCHEM_AVERAGE_POLARIZABILITY> 43.457394233956286 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 8-[(2R,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one > <ALOGPS_LOGP> 1.82 > <JCHEM_LOGP> 1.4537831040000004 > <ALOGPS_LOGS> -2.77 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.72014221140689 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.2891814522497445 > <JCHEM_PKA_STRONGEST_BASIC> -3.9557323298346008 > <JCHEM_POLAR_SURFACE_AREA> 162.98000000000002 > <JCHEM_REFRACTIVITY> 110.18499999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.53e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 8-[(2R,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 2.4098 -4.3519 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -3.1730 -0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -3.2623 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -4.3986 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 -4.4113 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 -5.5606 0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 -3.2932 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 -3.2796 1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -4.2542 1.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4924 -2.0550 2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 -1.0299 2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 0.2396 3.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 0.2724 4.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 1.4852 5.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 2.6692 4.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 3.8834 5.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 2.6477 3.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 3.8127 2.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 1.4508 2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -1.0410 2.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 -2.1570 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -2.1160 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 -0.8676 0.7038 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3123 0.2412 0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 1.4334 0.0796 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2022 2.4815 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 1.9123 1.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4622 3.0385 1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 0.7608 2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 0.9381 2.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 -0.5921 2.1164 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5684 -1.6065 2.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -5.1589 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -4.6636 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 -4.1172 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -5.2915 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 -5.4330 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 -2.0454 3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 -0.6497 5.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 1.4786 6.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 3.7413 6.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 4.5109 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 1.4700 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.9772 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 1.2318 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 3.4100 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 2.1042 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 2.7094 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 2.1882 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 3.0445 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 -0.5229 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -1.1753 3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 24 23 1 0 27 28 1 0 29 30 2 0 21 20 1 0 7 8 1 0 8 10 1 0 10 11 2 0 11 20 1 0 23 22 1 0 12 13 2 0 23 31 1 0 13 14 1 0 31 29 1 0 14 15 2 0 3 4 2 0 15 17 1 0 29 27 1 0 17 19 2 0 19 12 1 0 11 12 1 0 4 5 1 0 15 16 1 0 5 7 2 0 17 18 1 0 21 22 2 0 5 6 1 0 22 3 1 0 3 2 1 0 21 7 1 0 8 9 2 0 27 25 1 0 31 32 1 0 25 24 1 0 2 1 1 0 25 26 1 0 23 44 1 6 27 49 1 1 28 50 1 0 31 51 1 1 26 46 1 0 26 47 1 0 26 48 1 0 25 45 1 6 4 36 1 0 10 38 1 0 13 39 1 0 14 40 1 0 19 43 1 0 16 41 1 0 18 42 1 0 6 37 1 0 32 52 1 0 1 33 1 0 1 34 1 0 1 35 1 0 M END PDB for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 2.410 -4.352 -1.269 0.00 0.00 C+0 HETATM 2 O UNK 0 1.880 -3.173 -0.674 0.00 0.00 O+0 HETATM 3 C UNK 0 0.656 -3.262 -0.062 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.161 -4.399 -0.118 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.395 -4.411 0.527 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.132 -5.561 0.420 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.828 -3.293 1.237 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.125 -3.280 1.926 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.869 -4.254 1.902 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.492 -2.055 2.649 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.630 -1.030 2.656 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.910 0.240 3.357 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.536 0.272 4.617 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.757 1.485 5.282 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.341 2.669 4.689 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.520 3.883 5.290 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.713 2.648 3.448 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.292 3.813 2.874 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.498 1.451 2.779 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.410 -1.041 2.005 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.023 -2.157 1.302 0.00 0.00 C+0 HETATM 22 C UNK 0 0.228 -2.116 0.646 0.00 0.00 C+0 HETATM 23 C UNK 0 1.104 -0.868 0.704 0.00 0.00 C+0 HETATM 24 O UNK 0 0.312 0.241 0.233 0.00 0.00 O+0 HETATM 25 C UNK 0 1.092 1.433 0.080 0.00 0.00 C+0 HETATM 26 C UNK 0 0.202 2.482 -0.580 0.00 0.00 C+0 HETATM 27 C UNK 0 1.605 1.912 1.439 0.00 0.00 C+0 HETATM 28 O UNK 0 2.462 3.038 1.282 0.00 0.00 O+0 HETATM 29 C UNK 0 2.347 0.761 2.102 0.00 0.00 C+0 HETATM 30 O UNK 0 3.419 0.938 2.693 0.00 0.00 O+0 HETATM 31 C UNK 0 1.651 -0.592 2.116 0.00 0.00 C+0 HETATM 32 O UNK 0 2.568 -1.607 2.529 0.00 0.00 O+0 HETATM 33 H UNK 0 2.506 -5.159 -0.535 0.00 0.00 H+0 HETATM 34 H UNK 0 1.806 -4.664 -2.127 0.00 0.00 H+0 HETATM 35 H UNK 0 3.413 -4.117 -1.637 0.00 0.00 H+0 HETATM 36 H UNK 0 0.131 -5.292 -0.661 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.974 -5.433 0.913 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.458 -2.045 3.137 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.845 -0.650 5.106 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.242 1.479 6.254 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.979 3.741 6.136 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.561 4.511 3.505 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.015 1.470 1.805 0.00 0.00 H+0 HETATM 44 H UNK 0 1.947 -0.977 0.012 0.00 0.00 H+0 HETATM 45 H UNK 0 1.930 1.232 -0.601 0.00 0.00 H+0 HETATM 46 H UNK 0 0.748 3.410 -0.773 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.188 2.104 -1.532 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.667 2.709 0.046 0.00 0.00 H+0 HETATM 49 H UNK 0 0.779 2.188 2.104 0.00 0.00 H+0 HETATM 50 H UNK 0 3.058 3.045 2.058 0.00 0.00 H+0 HETATM 51 H UNK 0 0.861 -0.523 2.871 0.00 0.00 H+0 HETATM 52 H UNK 0 3.208 -1.175 3.130 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 3 1 CONECT 3 4 22 2 CONECT 4 3 5 36 CONECT 5 4 7 6 CONECT 6 5 37 CONECT 7 8 5 21 CONECT 8 7 10 9 CONECT 9 8 CONECT 10 8 11 38 CONECT 11 10 20 12 CONECT 12 13 19 11 CONECT 13 12 14 39 CONECT 14 13 15 40 CONECT 15 14 17 16 CONECT 16 15 41 CONECT 17 15 19 18 CONECT 18 17 42 CONECT 19 17 12 43 CONECT 20 21 11 CONECT 21 20 22 7 CONECT 22 23 21 3 CONECT 23 24 22 31 44 CONECT 24 23 25 CONECT 25 27 24 26 45 CONECT 26 25 46 47 48 CONECT 27 28 29 25 49 CONECT 28 27 50 CONECT 29 30 31 27 CONECT 30 29 CONECT 31 23 29 32 51 CONECT 32 31 52 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 4 CONECT 37 6 CONECT 38 10 CONECT 39 13 CONECT 40 14 CONECT 41 16 CONECT 42 18 CONECT 43 19 CONECT 44 23 CONECT 45 25 CONECT 46 26 CONECT 47 26 CONECT 48 26 CONECT 49 27 CONECT 50 28 CONECT 51 31 CONECT 52 32 MASTER 0 0 0 0 0 0 0 0 52 0 110 0 END SMILES for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(OC([H])([H])[H])C(=C2O1)[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]1([H])O[H] INCHI for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)InChI=1S/C22H20O10/c1-8-18(27)19(28)20(29)22(31-8)17-15(30-2)7-13(26)16-12(25)6-14(32-21(16)17)9-3-4-10(23)11(24)5-9/h3-8,18,20,22-24,26-27,29H,1-2H3/t8-,18-,20-,22+/m0/s1 3D Structure for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H20O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 444.3920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 444.10565 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 8-[(2R,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 8-[(2R,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(OC([H])([H])[H])C(=C2O1)[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H20O10/c1-8-18(27)19(28)20(29)22(31-8)17-15(30-2)7-13(26)16-12(25)6-14(32-21(16)17)9-3-4-10(23)11(24)5-9/h3-8,18,20,22-24,26-27,29H,1-2H3/t8-,18-,20-,22+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JEWBCXDWJGCVDM-INKLYLOFSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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