Showing NP-Card for sophodibenzoside I (NP0043048)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:33:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043048 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | sophodibenzoside I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | sophodibenzoside I is found in Sophora flavescens. It was first documented in 2013 (Shen, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043048 (sophodibenzoside I)Mrv1652306212102333D 52 55 0 0 0 0 999 V2000 -2.8597 -1.8997 2.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 -2.7652 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -2.5261 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 -3.2642 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -1.4418 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -0.5821 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 0.4238 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 0.5806 -2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 1.5178 -3.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 2.3331 -3.4323 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0895 3.2991 -2.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 4.1331 -2.2083 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2061 5.0455 -1.0098 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5288 4.2430 0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 4.9426 -3.4767 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5518 5.7170 -3.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 3.9925 -4.6653 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6629 4.7669 -5.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 3.0493 -4.7789 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4167 2.1199 -5.8444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 -0.2714 -2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 -1.2733 -2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8423 -2.0581 -2.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -4.0099 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 -4.1954 2.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 -5.3380 2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 -6.2680 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -6.0916 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 -4.9769 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -7.1234 -0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 -7.9766 0.7215 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2125 -7.4314 2.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 -0.6563 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 1.0769 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 1.6875 -3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 3.4867 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 5.7017 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 5.6601 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 3.6864 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 5.6414 -3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 6.0626 -4.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 3.4218 -4.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 4.1188 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 3.6150 -5.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 1.4940 -5.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -0.1561 -3.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0615 -2.6914 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -3.4451 3.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 -5.4879 3.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 -4.8901 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 -8.9451 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -8.1324 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 15 12 1 0 0 0 0 5 22 2 0 0 0 0 12 11 1 0 0 0 0 22 21 1 0 0 0 0 21 8 2 0 0 0 0 11 10 1 0 0 0 0 5 3 1 0 0 0 0 3 2 1 0 0 0 0 2 24 1 0 0 0 0 8 9 1 0 0 0 0 15 16 1 0 0 0 0 22 23 1 0 0 0 0 17 18 1 0 0 0 0 3 4 2 0 0 0 0 19 20 1 0 0 0 0 2 1 2 0 0 0 0 13 14 1 0 0 0 0 25 24 2 0 0 0 0 24 29 1 0 0 0 0 29 28 2 0 0 0 0 10 19 1 0 0 0 0 27 26 2 0 0 0 0 26 25 1 0 0 0 0 27 28 1 0 0 0 0 8 7 1 0 0 0 0 19 17 1 0 0 0 0 7 6 2 0 0 0 0 17 15 1 0 0 0 0 6 5 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 27 1 0 0 0 0 10 9 1 0 0 0 0 12 13 1 0 0 0 0 14 39 1 0 0 0 0 10 35 1 1 0 0 0 15 40 1 6 0 0 0 16 41 1 0 0 0 0 17 42 1 1 0 0 0 18 43 1 0 0 0 0 19 44 1 6 0 0 0 20 45 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 12 36 1 1 0 0 0 7 34 1 0 0 0 0 6 33 1 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 29 50 1 0 0 0 0 26 49 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END 3D MOL for NP0043048 (sophodibenzoside I)RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -2.8597 -1.8997 2.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 -2.7652 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -2.5261 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 -3.2642 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -1.4418 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -0.5821 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 0.4238 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 0.5806 -2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 1.5178 -3.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 2.3331 -3.4323 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0895 3.2991 -2.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 4.1331 -2.2083 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2061 5.0455 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 4.2430 0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 4.9426 -3.4767 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5518 5.7170 -3.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 3.9925 -4.6653 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6629 4.7669 -5.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 3.0493 -4.7789 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4167 2.1199 -5.8444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 -0.2714 -2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 -1.2733 -2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8423 -2.0581 -2.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -4.0099 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 -4.1954 2.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 -5.3380 2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 -6.2680 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -6.0916 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 -4.9769 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -7.1234 -0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 -7.9766 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -7.4314 2.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 -0.6563 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 1.0769 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 1.6875 -3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 3.4867 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 5.7017 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 5.6601 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 3.6864 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 5.6414 -3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 6.0626 -4.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 3.4218 -4.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 4.1188 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 3.6150 -5.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 1.4940 -5.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -0.1561 -3.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0615 -2.6914 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -3.4451 3.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 -5.4879 3.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 -4.8901 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 -8.9451 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -8.1324 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 15 12 1 0 5 22 2 0 12 11 1 0 22 21 1 0 21 8 2 0 11 10 1 0 5 3 1 0 3 2 1 0 2 24 1 0 8 9 1 0 15 16 1 0 22 23 1 0 17 18 1 0 3 4 2 0 19 20 1 0 2 1 2 0 13 14 1 0 25 24 2 0 24 29 1 0 29 28 2 0 10 19 1 0 27 26 2 0 26 25 1 0 27 28 1 0 8 7 1 0 19 17 1 0 7 6 2 0 17 15 1 0 6 5 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 27 1 0 10 9 1 0 12 13 1 0 14 39 1 0 10 35 1 1 15 40 1 6 16 41 1 0 17 42 1 1 18 43 1 0 19 44 1 6 20 45 1 0 13 37 1 0 13 38 1 0 12 36 1 1 7 34 1 0 6 33 1 0 21 46 1 0 23 47 1 0 25 48 1 0 29 50 1 0 26 49 1 0 31 51 1 0 31 52 1 0 M END 3D SDF for NP0043048 (sophodibenzoside I)Mrv1652306212102333D 52 55 0 0 0 0 999 V2000 -2.8597 -1.8997 2.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 -2.7652 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -2.5261 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 -3.2642 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -1.4418 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -0.5821 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 0.4238 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 0.5806 -2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 1.5178 -3.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 2.3331 -3.4323 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0895 3.2991 -2.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 4.1331 -2.2083 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2061 5.0455 -1.0098 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5288 4.2430 0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 4.9426 -3.4767 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5518 5.7170 -3.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 3.9925 -4.6653 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6629 4.7669 -5.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 3.0493 -4.7789 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4167 2.1199 -5.8444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 -0.2714 -2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 -1.2733 -2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8423 -2.0581 -2.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -4.0099 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 -4.1954 2.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 -5.3380 2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 -6.2680 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -6.0916 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 -4.9769 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -7.1234 -0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 -7.9766 0.7215 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2125 -7.4314 2.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 -0.6563 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 1.0769 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 1.6875 -3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 3.4867 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 5.7017 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 5.6601 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 3.6864 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 5.6414 -3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 6.0626 -4.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 3.4218 -4.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 4.1188 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 3.6150 -5.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 1.4940 -5.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -0.1561 -3.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0615 -2.6914 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -3.4451 3.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 -5.4879 3.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 -4.8901 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 -8.9451 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -8.1324 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 15 12 1 0 0 0 0 5 22 2 0 0 0 0 12 11 1 0 0 0 0 22 21 1 0 0 0 0 21 8 2 0 0 0 0 11 10 1 0 0 0 0 5 3 1 0 0 0 0 3 2 1 0 0 0 0 2 24 1 0 0 0 0 8 9 1 0 0 0 0 15 16 1 0 0 0 0 22 23 1 0 0 0 0 17 18 1 0 0 0 0 3 4 2 0 0 0 0 19 20 1 0 0 0 0 2 1 2 0 0 0 0 13 14 1 0 0 0 0 25 24 2 0 0 0 0 24 29 1 0 0 0 0 29 28 2 0 0 0 0 10 19 1 0 0 0 0 27 26 2 0 0 0 0 26 25 1 0 0 0 0 27 28 1 0 0 0 0 8 7 1 0 0 0 0 19 17 1 0 0 0 0 7 6 2 0 0 0 0 17 15 1 0 0 0 0 6 5 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 27 1 0 0 0 0 10 9 1 0 0 0 0 12 13 1 0 0 0 0 14 39 1 0 0 0 0 10 35 1 1 0 0 0 15 40 1 6 0 0 0 16 41 1 0 0 0 0 17 42 1 1 0 0 0 18 43 1 0 0 0 0 19 44 1 6 0 0 0 20 45 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 12 36 1 1 0 0 0 7 34 1 0 0 0 0 6 33 1 0 0 0 0 21 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 29 50 1 0 0 0 0 26 49 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > <DATABASE_ID> NP0043048 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C([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])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C21H20O11/c22-7-15-18(26)19(27)20(28)21(32-15)31-10-2-3-11(12(23)6-10)17(25)16(24)9-1-4-13-14(5-9)30-8-29-13/h1-6,15,18-23,26-28H,7-8H2/t15-,18-,19+,20-,21-/m1/s1 > <INCHI_KEY> XCIILTJKLRJOBP-CMWLGVBASA-N > <FORMULA> C21H20O11 > <MOLECULAR_WEIGHT> 448.38 > <EXACT_MASS> 448.100561464 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 52 > <JCHEM_AVERAGE_POLARIZABILITY> 43.33066723240434 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 1-(2H-1,3-benzodioxol-5-yl)-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> 0.72 > <JCHEM_LOGP> 0.6427612596666663 > <ALOGPS_LOGS> -2.61 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.200143705502208 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.686248649810021 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810923437225725 > <JCHEM_POLAR_SURFACE_AREA> 172.20999999999998 > <JCHEM_REFRACTIVITY> 103.9459 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.11e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-(2H-1,3-benzodioxol-5-yl)-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 NP0043048 (sophodibenzoside I)RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 -2.8597 -1.8997 2.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 -2.7652 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -2.5261 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 -3.2642 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -1.4418 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -0.5821 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 0.4238 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 0.5806 -2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 1.5178 -3.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 2.3331 -3.4323 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0895 3.2991 -2.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 4.1331 -2.2083 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2061 5.0455 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 4.2430 0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 4.9426 -3.4767 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5518 5.7170 -3.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 3.9925 -4.6653 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6629 4.7669 -5.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 3.0493 -4.7789 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4167 2.1199 -5.8444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 -0.2714 -2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 -1.2733 -2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8423 -2.0581 -2.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -4.0099 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 -4.1954 2.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 -5.3380 2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 -6.2680 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -6.0916 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 -4.9769 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -7.1234 -0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 -7.9766 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -7.4314 2.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 -0.6563 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 1.0769 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 1.6875 -3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 3.4867 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 5.7017 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 5.6601 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 3.6864 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 5.6414 -3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 6.0626 -4.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 3.4218 -4.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 4.1188 -6.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 3.6150 -5.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 1.4940 -5.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -0.1561 -3.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0615 -2.6914 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -3.4451 3.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 -5.4879 3.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 -4.8901 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 -8.9451 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -8.1324 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 15 12 1 0 5 22 2 0 12 11 1 0 22 21 1 0 21 8 2 0 11 10 1 0 5 3 1 0 3 2 1 0 2 24 1 0 8 9 1 0 15 16 1 0 22 23 1 0 17 18 1 0 3 4 2 0 19 20 1 0 2 1 2 0 13 14 1 0 25 24 2 0 24 29 1 0 29 28 2 0 10 19 1 0 27 26 2 0 26 25 1 0 27 28 1 0 8 7 1 0 19 17 1 0 7 6 2 0 17 15 1 0 6 5 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 27 1 0 10 9 1 0 12 13 1 0 14 39 1 0 10 35 1 1 15 40 1 6 16 41 1 0 17 42 1 1 18 43 1 0 19 44 1 6 20 45 1 0 13 37 1 0 13 38 1 0 12 36 1 1 7 34 1 0 6 33 1 0 21 46 1 0 23 47 1 0 25 48 1 0 29 50 1 0 26 49 1 0 31 51 1 0 31 52 1 0 M END PDB for NP0043048 (sophodibenzoside I)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 O UNK 0 -2.860 -1.900 2.230 0.00 0.00 O+0 HETATM 2 C UNK 0 -2.809 -2.765 1.365 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.553 -2.526 0.073 0.00 0.00 C+0 HETATM 4 O UNK 0 -4.493 -3.264 -0.210 0.00 0.00 O+0 HETATM 5 C UNK 0 -3.132 -1.442 -0.848 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.072 -0.582 -0.533 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.682 0.424 -1.429 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.343 0.581 -2.647 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.067 1.518 -3.603 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.899 2.333 -3.432 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.089 3.299 -2.395 0.00 0.00 O+0 HETATM 12 C UNK 0 0.071 4.133 -2.208 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.206 5.045 -1.010 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.529 4.243 0.129 0.00 0.00 O+0 HETATM 15 C UNK 0 0.361 4.943 -3.477 0.00 0.00 C+0 HETATM 16 O UNK 0 1.552 5.717 -3.332 0.00 0.00 O+0 HETATM 17 C UNK 0 0.522 3.993 -4.665 0.00 0.00 C+0 HETATM 18 O UNK 0 0.663 4.767 -5.867 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.674 3.049 -4.779 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.417 2.120 -5.844 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.405 -0.271 -2.959 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.795 -1.273 -2.071 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.842 -2.058 -2.477 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.018 -4.010 1.544 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.338 -4.195 2.771 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.564 -5.338 2.997 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.489 -6.268 1.984 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.147 -6.092 0.790 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.920 -4.977 0.534 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.941 -7.123 -0.072 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.088 -7.977 0.722 0.00 0.00 C+0 HETATM 32 O UNK 0 0.213 -7.431 2.023 0.00 0.00 O+0 HETATM 33 H UNK 0 -1.537 -0.656 0.411 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.867 1.077 -1.130 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.036 1.688 -3.216 0.00 0.00 H+0 HETATM 36 H UNK 0 0.920 3.487 -1.950 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.062 5.702 -1.199 0.00 0.00 H+0 HETATM 38 H UNK 0 0.664 5.660 -0.761 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.281 3.686 -0.151 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.460 5.641 -3.681 0.00 0.00 H+0 HETATM 41 H UNK 0 1.746 6.063 -4.228 0.00 0.00 H+0 HETATM 42 H UNK 0 1.455 3.422 -4.572 0.00 0.00 H+0 HETATM 43 H UNK 0 0.604 4.119 -6.598 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.568 3.615 -5.069 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.168 1.494 -5.843 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.938 -0.156 -3.900 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.061 -2.691 -1.757 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.415 -3.445 3.557 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.042 -5.488 3.935 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.426 -4.890 -0.421 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.585 -8.945 0.852 0.00 0.00 H+0 HETATM 52 H UNK 0 0.852 -8.132 0.181 0.00 0.00 H+0 CONECT 1 2 CONECT 2 3 24 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 22 3 6 CONECT 6 7 5 33 CONECT 7 8 6 34 CONECT 8 21 9 7 CONECT 9 8 10 CONECT 10 11 19 9 35 CONECT 11 12 10 CONECT 12 15 11 13 36 CONECT 13 14 12 37 38 CONECT 14 13 39 CONECT 15 12 16 17 40 CONECT 16 15 41 CONECT 17 18 19 15 42 CONECT 18 17 43 CONECT 19 20 10 17 44 CONECT 20 19 45 CONECT 21 22 8 46 CONECT 22 5 21 23 CONECT 23 22 47 CONECT 24 2 25 29 CONECT 25 24 26 48 CONECT 26 27 25 49 CONECT 27 26 28 32 CONECT 28 29 27 30 CONECT 29 24 28 50 CONECT 30 28 31 CONECT 31 30 32 51 52 CONECT 32 31 27 CONECT 33 6 CONECT 34 7 CONECT 35 10 CONECT 36 12 CONECT 37 13 CONECT 38 13 CONECT 39 14 CONECT 40 15 CONECT 41 16 CONECT 42 17 CONECT 43 18 CONECT 44 19 CONECT 45 20 CONECT 46 21 CONECT 47 23 CONECT 48 25 CONECT 49 26 CONECT 50 29 CONECT 51 31 CONECT 52 31 MASTER 0 0 0 0 0 0 0 0 52 0 110 0 END SMILES for NP0043048 (sophodibenzoside I)[H]OC1=C(C([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])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H] INCHI for NP0043048 (sophodibenzoside I)InChI=1S/C21H20O11/c22-7-15-18(26)19(27)20(28)21(32-15)31-10-2-3-11(12(23)6-10)17(25)16(24)9-1-4-13-14(5-9)30-8-29-13/h1-6,15,18-23,26-28H,7-8H2/t15-,18-,19+,20-,21-/m1/s1 3D Structure for NP0043048 (sophodibenzoside I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H20O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 448.3800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 448.10056 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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(C([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])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C21H20O11/c22-7-15-18(26)19(27)20(28)21(32-15)31-10-2-3-11(12(23)6-10)17(25)16(24)9-1-4-13-14(5-9)30-8-29-13/h1-6,15,18-23,26-28H,7-8H2/t15-,18-,19+,20-,21-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XCIILTJKLRJOBP-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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