Showing NP-Card for sophodibenzoside K (NP0043050)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:33:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043050 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | sophodibenzoside K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | sophodibenzoside K is found in Sophora flavescens. It was first documented in 2013 (Shen, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043050 (sophodibenzoside K)Mrv1652306212102333D 54 56 0 0 0 0 999 V2000 4.8694 -1.7900 -4.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -1.7168 -3.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 -2.0597 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 -2.3896 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -2.7248 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -3.0689 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 -3.3971 1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 -2.9822 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 -3.7723 -1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -1.9309 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -1.0411 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -0.0407 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 0.0844 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.0067 0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 2.1322 1.1521 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2808 1.7610 2.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 2.8770 3.4099 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0317 2.3544 4.8501 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8569 1.5585 5.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 3.9081 3.2054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9910 5.0571 4.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 4.3458 1.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3210 5.2206 1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 3.1399 0.8034 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1821 3.6078 -0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 -0.8104 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -1.8063 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -2.6247 -2.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 -2.7273 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 -2.3927 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 -2.0619 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -1.7368 -1.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.0665 -3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2918 -1.5289 -5.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 -2.8065 -4.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 -2.3960 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -1.1096 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 0.6053 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 2.5810 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 3.3164 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9003 1.7196 5.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 3.1724 5.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 1.1674 5.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 3.4757 3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 5.7213 3.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 4.9476 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 5.3376 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 2.6674 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 2.8055 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 -0.7363 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -3.3294 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -2.9890 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 -2.3914 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8353 -1.5502 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 20 17 1 0 0 0 0 10 27 2 0 0 0 0 17 16 1 0 0 0 0 27 26 1 0 0 0 0 26 13 2 0 0 0 0 16 15 1 0 0 0 0 10 8 1 0 0 0 0 8 6 1 0 0 0 0 6 5 1 0 0 0 0 13 14 1 0 0 0 0 20 21 1 0 0 0 0 27 28 1 0 0 0 0 22 23 1 0 0 0 0 8 9 2 0 0 0 0 24 25 1 0 0 0 0 6 7 2 0 0 0 0 18 19 1 0 0 0 0 29 5 2 0 0 0 0 5 4 1 0 0 0 0 15 24 1 0 0 0 0 4 3 2 0 0 0 0 13 12 1 0 0 0 0 3 31 1 0 0 0 0 24 22 1 0 0 0 0 31 30 2 0 0 0 0 30 29 1 0 0 0 0 12 11 2 0 0 0 0 31 32 1 0 0 0 0 22 20 1 0 0 0 0 3 2 1 0 0 0 0 11 10 1 0 0 0 0 2 1 1 0 0 0 0 15 14 1 0 0 0 0 17 18 1 0 0 0 0 19 43 1 0 0 0 0 15 39 1 1 0 0 0 20 44 1 1 0 0 0 21 45 1 0 0 0 0 22 46 1 6 0 0 0 23 47 1 0 0 0 0 24 48 1 6 0 0 0 25 49 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 17 40 1 6 0 0 0 12 38 1 0 0 0 0 11 37 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 4 36 1 0 0 0 0 30 53 1 0 0 0 0 32 54 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 NP0043050 (sophodibenzoside K)RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 4.8694 -1.7900 -4.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -1.7168 -3.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 -2.0597 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 -2.3896 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -2.7248 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -3.0689 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 -3.3971 1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 -2.9822 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 -3.7723 -1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -1.9309 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -1.0411 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -0.0407 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 0.0844 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.0067 0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 2.1322 1.1521 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2808 1.7610 2.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 2.8770 3.4099 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0317 2.3544 4.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 1.5585 5.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 3.9081 3.2054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9910 5.0571 4.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 4.3458 1.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3210 5.2206 1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 3.1399 0.8034 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1821 3.6078 -0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 -0.8104 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -1.8063 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -2.6247 -2.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 -2.7273 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 -2.3927 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 -2.0619 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -1.7368 -1.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.0665 -3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2918 -1.5289 -5.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 -2.8065 -4.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 -2.3960 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -1.1096 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 0.6053 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 2.5810 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 3.3164 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9003 1.7196 5.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 3.1724 5.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 1.1674 5.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 3.4757 3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 5.7213 3.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 4.9476 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 5.3376 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 2.6674 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 2.8055 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 -0.7363 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -3.3294 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -2.9890 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 -2.3914 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8353 -1.5502 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 20 17 1 0 10 27 2 0 17 16 1 0 27 26 1 0 26 13 2 0 16 15 1 0 10 8 1 0 8 6 1 0 6 5 1 0 13 14 1 0 20 21 1 0 27 28 1 0 22 23 1 0 8 9 2 0 24 25 1 0 6 7 2 0 18 19 1 0 29 5 2 0 5 4 1 0 15 24 1 0 4 3 2 0 13 12 1 0 3 31 1 0 24 22 1 0 31 30 2 0 30 29 1 0 12 11 2 0 31 32 1 0 22 20 1 0 3 2 1 0 11 10 1 0 2 1 1 0 15 14 1 0 17 18 1 0 19 43 1 0 15 39 1 1 20 44 1 1 21 45 1 0 22 46 1 6 23 47 1 0 24 48 1 6 25 49 1 0 18 41 1 0 18 42 1 0 17 40 1 6 12 38 1 0 11 37 1 0 26 50 1 0 28 51 1 0 29 52 1 0 4 36 1 0 30 53 1 0 32 54 1 0 1 33 1 0 1 34 1 0 1 35 1 0 M END 3D SDF for NP0043050 (sophodibenzoside K)Mrv1652306212102333D 54 56 0 0 0 0 999 V2000 4.8694 -1.7900 -4.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -1.7168 -3.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 -2.0597 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 -2.3896 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -2.7248 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -3.0689 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 -3.3971 1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 -2.9822 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 -3.7723 -1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -1.9309 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -1.0411 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -0.0407 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 0.0844 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.0067 0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 2.1322 1.1521 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2808 1.7610 2.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 2.8770 3.4099 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0317 2.3544 4.8501 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8569 1.5585 5.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 3.9081 3.2054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9910 5.0571 4.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 4.3458 1.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3210 5.2206 1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 3.1399 0.8034 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1821 3.6078 -0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 -0.8104 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -1.8063 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -2.6247 -2.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 -2.7273 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 -2.3927 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 -2.0619 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -1.7368 -1.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.0665 -3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2918 -1.5289 -5.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 -2.8065 -4.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 -2.3960 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -1.1096 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 0.6053 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 2.5810 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 3.3164 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9003 1.7196 5.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 3.1724 5.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 1.1674 5.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 3.4757 3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 5.7213 3.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 4.9476 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 5.3376 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 2.6674 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 2.8055 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 -0.7363 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -3.3294 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -2.9890 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 -2.3914 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8353 -1.5502 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 20 17 1 0 0 0 0 10 27 2 0 0 0 0 17 16 1 0 0 0 0 27 26 1 0 0 0 0 26 13 2 0 0 0 0 16 15 1 0 0 0 0 10 8 1 0 0 0 0 8 6 1 0 0 0 0 6 5 1 0 0 0 0 13 14 1 0 0 0 0 20 21 1 0 0 0 0 27 28 1 0 0 0 0 22 23 1 0 0 0 0 8 9 2 0 0 0 0 24 25 1 0 0 0 0 6 7 2 0 0 0 0 18 19 1 0 0 0 0 29 5 2 0 0 0 0 5 4 1 0 0 0 0 15 24 1 0 0 0 0 4 3 2 0 0 0 0 13 12 1 0 0 0 0 3 31 1 0 0 0 0 24 22 1 0 0 0 0 31 30 2 0 0 0 0 30 29 1 0 0 0 0 12 11 2 0 0 0 0 31 32 1 0 0 0 0 22 20 1 0 0 0 0 3 2 1 0 0 0 0 11 10 1 0 0 0 0 2 1 1 0 0 0 0 15 14 1 0 0 0 0 17 18 1 0 0 0 0 19 43 1 0 0 0 0 15 39 1 1 0 0 0 20 44 1 1 0 0 0 21 45 1 0 0 0 0 22 46 1 6 0 0 0 23 47 1 0 0 0 0 24 48 1 6 0 0 0 25 49 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 17 40 1 6 0 0 0 12 38 1 0 0 0 0 11 37 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 4 36 1 0 0 0 0 30 53 1 0 0 0 0 32 54 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> NP0043050 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)C(=O)C1=C(O[H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C21H22O11/c1-30-14-6-9(2-5-12(14)23)16(25)17(26)11-4-3-10(7-13(11)24)31-21-20(29)19(28)18(27)15(8-22)32-21/h2-7,15,18-24,27-29H,8H2,1H3/t15-,18-,19+,20-,21-/m1/s1 > <INCHI_KEY> YZVIGDQGNFPSCD-CMWLGVBASA-N > <FORMULA> C21H22O11 > <MOLECULAR_WEIGHT> 450.396 > <EXACT_MASS> 450.116211528 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 54 > <JCHEM_AVERAGE_POLARIZABILITY> 43.875882786576774 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 1-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethane-1,2-dione > <ALOGPS_LOGP> 0.84 > <JCHEM_LOGP> 0.5582912046666665 > <ALOGPS_LOGS> -2.52 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.055308829462781 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.667019740946003 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810923437225725 > <JCHEM_POLAR_SURFACE_AREA> 183.21 > <JCHEM_REFRACTIVITY> 106.62310000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.35e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethane-1,2-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043050 (sophodibenzoside K)RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 4.8694 -1.7900 -4.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -1.7168 -3.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 -2.0597 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 -2.3896 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -2.7248 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -3.0689 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 -3.3971 1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 -2.9822 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 -3.7723 -1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -1.9309 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -1.0411 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -0.0407 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 0.0844 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.0067 0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 2.1322 1.1521 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2808 1.7610 2.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 2.8770 3.4099 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0317 2.3544 4.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 1.5585 5.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 3.9081 3.2054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9910 5.0571 4.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 4.3458 1.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3210 5.2206 1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 3.1399 0.8034 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1821 3.6078 -0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 -0.8104 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -1.8063 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -2.6247 -2.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 -2.7273 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 -2.3927 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 -2.0619 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -1.7368 -1.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.0665 -3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2918 -1.5289 -5.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 -2.8065 -4.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 -2.3960 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -1.1096 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 0.6053 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 2.5810 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 3.3164 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9003 1.7196 5.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 3.1724 5.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 1.1674 5.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 3.4757 3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 5.7213 3.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 4.9476 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 5.3376 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 2.6674 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 2.8055 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 -0.7363 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -3.3294 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -2.9890 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 -2.3914 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8353 -1.5502 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 20 17 1 0 10 27 2 0 17 16 1 0 27 26 1 0 26 13 2 0 16 15 1 0 10 8 1 0 8 6 1 0 6 5 1 0 13 14 1 0 20 21 1 0 27 28 1 0 22 23 1 0 8 9 2 0 24 25 1 0 6 7 2 0 18 19 1 0 29 5 2 0 5 4 1 0 15 24 1 0 4 3 2 0 13 12 1 0 3 31 1 0 24 22 1 0 31 30 2 0 30 29 1 0 12 11 2 0 31 32 1 0 22 20 1 0 3 2 1 0 11 10 1 0 2 1 1 0 15 14 1 0 17 18 1 0 19 43 1 0 15 39 1 1 20 44 1 1 21 45 1 0 22 46 1 6 23 47 1 0 24 48 1 6 25 49 1 0 18 41 1 0 18 42 1 0 17 40 1 6 12 38 1 0 11 37 1 0 26 50 1 0 28 51 1 0 29 52 1 0 4 36 1 0 30 53 1 0 32 54 1 0 1 33 1 0 1 34 1 0 1 35 1 0 M END PDB for NP0043050 (sophodibenzoside K)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 4.869 -1.790 -4.188 0.00 0.00 C+0 HETATM 2 O UNK 0 5.918 -1.717 -3.227 0.00 0.00 O+0 HETATM 3 C UNK 0 5.602 -2.060 -1.937 0.00 0.00 C+0 HETATM 4 C UNK 0 4.332 -2.390 -1.460 0.00 0.00 C+0 HETATM 5 C UNK 0 4.156 -2.725 -0.107 0.00 0.00 C+0 HETATM 6 C UNK 0 2.822 -3.069 0.455 0.00 0.00 C+0 HETATM 7 O UNK 0 2.675 -3.397 1.626 0.00 0.00 O+0 HETATM 8 C UNK 0 1.595 -2.982 -0.419 0.00 0.00 C+0 HETATM 9 O UNK 0 1.479 -3.772 -1.352 0.00 0.00 O+0 HETATM 10 C UNK 0 0.576 -1.931 -0.181 0.00 0.00 C+0 HETATM 11 C UNK 0 0.679 -1.041 0.895 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.285 -0.041 1.085 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.358 0.084 0.202 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.363 1.007 0.281 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.169 2.132 1.152 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.281 1.761 2.526 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.066 2.877 3.410 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.032 2.354 4.850 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.857 1.559 5.038 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.182 3.908 3.205 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.991 5.057 4.032 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.201 4.346 1.738 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.321 5.221 1.525 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.283 3.140 0.803 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.182 3.608 -0.552 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.469 -0.810 -0.864 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.511 -1.806 -1.056 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.707 -2.625 -2.138 0.00 0.00 O+0 HETATM 29 C UNK 0 5.257 -2.727 0.763 0.00 0.00 C+0 HETATM 30 C UNK 0 6.525 -2.393 0.291 0.00 0.00 C+0 HETATM 31 C UNK 0 6.683 -2.062 -1.048 0.00 0.00 C+0 HETATM 32 O UNK 0 7.937 -1.737 -1.487 0.00 0.00 O+0 HETATM 33 H UNK 0 4.079 -1.067 -3.962 0.00 0.00 H+0 HETATM 34 H UNK 0 5.292 -1.529 -5.163 0.00 0.00 H+0 HETATM 35 H UNK 0 4.468 -2.807 -4.259 0.00 0.00 H+0 HETATM 36 H UNK 0 3.483 -2.396 -2.134 0.00 0.00 H+0 HETATM 37 H UNK 0 1.486 -1.110 1.621 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.179 0.605 1.953 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.188 2.581 0.942 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.084 3.316 3.188 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.900 1.720 5.054 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.997 3.172 5.575 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.924 1.167 5.926 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.156 3.476 3.469 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.630 5.721 3.700 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.312 4.948 1.510 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.373 5.338 0.555 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.269 2.667 0.895 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.162 2.805 -1.110 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.308 -0.736 -1.552 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.022 -3.329 -2.128 0.00 0.00 H+0 HETATM 52 H UNK 0 5.134 -2.989 1.813 0.00 0.00 H+0 HETATM 53 H UNK 0 7.381 -2.391 0.959 0.00 0.00 H+0 HETATM 54 H UNK 0 7.835 -1.550 -2.441 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 3 1 CONECT 3 4 31 2 CONECT 4 5 3 36 CONECT 5 6 29 4 CONECT 6 8 5 7 CONECT 7 6 CONECT 8 10 6 9 CONECT 9 8 CONECT 10 27 8 11 CONECT 11 12 10 37 CONECT 12 13 11 38 CONECT 13 26 14 12 CONECT 14 13 15 CONECT 15 16 24 14 39 CONECT 16 17 15 CONECT 17 20 16 18 40 CONECT 18 19 17 41 42 CONECT 19 18 43 CONECT 20 17 21 22 44 CONECT 21 20 45 CONECT 22 23 24 20 46 CONECT 23 22 47 CONECT 24 25 15 22 48 CONECT 25 24 49 CONECT 26 27 13 50 CONECT 27 10 26 28 CONECT 28 27 51 CONECT 29 5 30 52 CONECT 30 31 29 53 CONECT 31 3 30 32 CONECT 32 31 54 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 4 CONECT 37 11 CONECT 38 12 CONECT 39 15 CONECT 40 17 CONECT 41 18 CONECT 42 18 CONECT 43 19 CONECT 44 20 CONECT 45 21 CONECT 46 22 CONECT 47 23 CONECT 48 24 CONECT 49 25 CONECT 50 26 CONECT 51 28 CONECT 52 29 CONECT 53 30 CONECT 54 32 MASTER 0 0 0 0 0 0 0 0 54 0 112 0 END SMILES for NP0043050 (sophodibenzoside K)[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)C(=O)C1=C(O[H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] INCHI for NP0043050 (sophodibenzoside K)InChI=1S/C21H22O11/c1-30-14-6-9(2-5-12(14)23)16(25)17(26)11-4-3-10(7-13(11)24)31-21-20(29)19(28)18(27)15(8-22)32-21/h2-7,15,18-24,27-29H,8H2,1H3/t15-,18-,19+,20-,21-/m1/s1 3D Structure for NP0043050 (sophodibenzoside K) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H22O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 450.3960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 450.11621 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethane-1,2-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethane-1,2-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)C(=O)C1=C(O[H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C21H22O11/c1-30-14-6-9(2-5-12(14)23)16(25)17(26)11-4-3-10(7-13(11)24)31-21-20(29)19(28)18(27)15(8-22)32-21/h2-7,15,18-24,27-29H,8H2,1H3/t15-,18-,19+,20-,21-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YZVIGDQGNFPSCD-CMWLGVBASA-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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