Showing NP-Card for sophodibenzoside C (NP0043043)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:33:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043043 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | sophodibenzoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | sophodibenzoside C is found in Sophora flavescens. It was first documented in 2013 (Shen, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043043 (sophodibenzoside C)Mrv1652306212102333D 54 56 0 0 0 0 999 V2000 6.7818 -1.2054 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 -1.8274 2.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -2.0314 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -1.6670 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -1.9383 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 -2.5796 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -2.8729 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -3.4503 1.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 -2.4181 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 -2.9235 -1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -1.3523 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -0.7874 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 0.2300 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 0.7005 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 1.6944 -0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 2.2192 -1.6997 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6344 2.9999 -2.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 3.5554 -3.6322 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0429 4.2813 -4.3571 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9710 3.3667 -4.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3389 4.5077 -3.3139 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9389 5.0093 -4.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3977 3.7704 -2.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4126 4.7049 -2.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7741 3.1087 -1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7948 2.3553 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 0.1422 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 -0.8783 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -1.3642 -2.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -2.9470 2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -2.6688 2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -3.0368 3.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4494 -0.1924 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -1.1249 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 -1.8138 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -1.1736 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -1.6466 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -1.1224 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 0.6594 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 1.3902 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5147 2.7265 -4.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 5.0960 -3.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 4.6874 -5.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 2.9344 -3.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 5.3724 -2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7592 5.4585 -4.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 3.0255 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9719 4.2172 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 3.8774 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 1.8754 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 0.4752 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 -2.1072 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 -3.4470 3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 -2.7678 3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 21 18 1 0 0 0 0 11 28 2 0 0 0 0 18 17 1 0 0 0 0 28 27 1 0 0 0 0 27 14 2 0 0 0 0 17 16 1 0 0 0 0 11 9 1 0 0 0 0 9 7 1 0 0 0 0 7 6 1 0 0 0 0 14 15 1 0 0 0 0 21 22 1 0 0 0 0 28 29 1 0 0 0 0 23 24 1 0 0 0 0 9 10 2 0 0 0 0 25 26 1 0 0 0 0 7 8 2 0 0 0 0 19 20 1 0 0 0 0 5 6 1 0 0 0 0 6 30 2 0 0 0 0 16 25 1 0 0 0 0 30 31 1 0 0 0 0 14 13 1 0 0 0 0 31 3 2 0 0 0 0 25 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 13 12 2 0 0 0 0 3 2 1 0 0 0 0 23 21 1 0 0 0 0 2 1 1 0 0 0 0 12 11 1 0 0 0 0 31 32 1 0 0 0 0 16 15 1 0 0 0 0 18 19 1 0 0 0 0 20 44 1 0 0 0 0 16 40 1 6 0 0 0 21 45 1 1 0 0 0 22 46 1 0 0 0 0 23 47 1 6 0 0 0 24 48 1 0 0 0 0 25 49 1 1 0 0 0 26 50 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 18 41 1 6 0 0 0 13 39 1 0 0 0 0 12 38 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 5 37 1 0 0 0 0 30 53 1 0 0 0 0 4 36 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 32 54 1 0 0 0 0 M END 3D MOL for NP0043043 (sophodibenzoside C)RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 6.7818 -1.2054 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 -1.8274 2.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -2.0314 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -1.6670 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -1.9383 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 -2.5796 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -2.8729 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -3.4503 1.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 -2.4181 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 -2.9235 -1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -1.3523 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -0.7874 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 0.2300 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 0.7005 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 1.6944 -0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 2.2192 -1.6997 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6344 2.9999 -2.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 3.5554 -3.6322 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0429 4.2813 -4.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 3.3667 -4.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3389 4.5077 -3.3139 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9389 5.0093 -4.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3977 3.7704 -2.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4126 4.7049 -2.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7741 3.1087 -1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7948 2.3553 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 0.1422 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 -0.8783 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -1.3642 -2.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -2.9470 2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -2.6688 2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -3.0368 3.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4494 -0.1924 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -1.1249 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 -1.8138 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -1.1736 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -1.6466 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -1.1224 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 0.6594 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 1.3902 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5147 2.7265 -4.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 5.0960 -3.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 4.6874 -5.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 2.9344 -3.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 5.3724 -2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7592 5.4585 -4.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 3.0255 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9719 4.2172 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 3.8774 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 1.8754 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 0.4752 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 -2.1072 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 -3.4470 3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 -2.7678 3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 21 18 1 0 11 28 2 0 18 17 1 0 28 27 1 0 27 14 2 0 17 16 1 0 11 9 1 0 9 7 1 0 7 6 1 0 14 15 1 0 21 22 1 0 28 29 1 0 23 24 1 0 9 10 2 0 25 26 1 0 7 8 2 0 19 20 1 0 5 6 1 0 6 30 2 0 16 25 1 0 30 31 1 0 14 13 1 0 31 3 2 0 25 23 1 0 3 4 1 0 4 5 2 0 13 12 2 0 3 2 1 0 23 21 1 0 2 1 1 0 12 11 1 0 31 32 1 0 16 15 1 0 18 19 1 0 20 44 1 0 16 40 1 6 21 45 1 1 22 46 1 0 23 47 1 6 24 48 1 0 25 49 1 1 26 50 1 0 19 42 1 0 19 43 1 0 18 41 1 6 13 39 1 0 12 38 1 0 27 51 1 0 29 52 1 0 5 37 1 0 30 53 1 0 4 36 1 0 1 33 1 0 1 34 1 0 1 35 1 0 32 54 1 0 M END 3D SDF for NP0043043 (sophodibenzoside C)Mrv1652306212102333D 54 56 0 0 0 0 999 V2000 6.7818 -1.2054 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 -1.8274 2.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -2.0314 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -1.6670 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -1.9383 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 -2.5796 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -2.8729 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -3.4503 1.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 -2.4181 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 -2.9235 -1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -1.3523 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -0.7874 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 0.2300 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 0.7005 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 1.6944 -0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 2.2192 -1.6997 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6344 2.9999 -2.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 3.5554 -3.6322 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0429 4.2813 -4.3571 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9710 3.3667 -4.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3389 4.5077 -3.3139 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9389 5.0093 -4.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3977 3.7704 -2.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4126 4.7049 -2.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7741 3.1087 -1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7948 2.3553 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 0.1422 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 -0.8783 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -1.3642 -2.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -2.9470 2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -2.6688 2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -3.0368 3.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4494 -0.1924 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -1.1249 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 -1.8138 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -1.1736 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -1.6466 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -1.1224 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 0.6594 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 1.3902 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5147 2.7265 -4.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 5.0960 -3.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 4.6874 -5.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 2.9344 -3.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 5.3724 -2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7592 5.4585 -4.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 3.0255 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9719 4.2172 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 3.8774 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 1.8754 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 0.4752 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 -2.1072 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 -3.4470 3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 -2.7678 3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 21 18 1 0 0 0 0 11 28 2 0 0 0 0 18 17 1 0 0 0 0 28 27 1 0 0 0 0 27 14 2 0 0 0 0 17 16 1 0 0 0 0 11 9 1 0 0 0 0 9 7 1 0 0 0 0 7 6 1 0 0 0 0 14 15 1 0 0 0 0 21 22 1 0 0 0 0 28 29 1 0 0 0 0 23 24 1 0 0 0 0 9 10 2 0 0 0 0 25 26 1 0 0 0 0 7 8 2 0 0 0 0 19 20 1 0 0 0 0 5 6 1 0 0 0 0 6 30 2 0 0 0 0 16 25 1 0 0 0 0 30 31 1 0 0 0 0 14 13 1 0 0 0 0 31 3 2 0 0 0 0 25 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 13 12 2 0 0 0 0 3 2 1 0 0 0 0 23 21 1 0 0 0 0 2 1 1 0 0 0 0 12 11 1 0 0 0 0 31 32 1 0 0 0 0 16 15 1 0 0 0 0 18 19 1 0 0 0 0 20 44 1 0 0 0 0 16 40 1 6 0 0 0 21 45 1 1 0 0 0 22 46 1 0 0 0 0 23 47 1 6 0 0 0 24 48 1 0 0 0 0 25 49 1 1 0 0 0 26 50 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 18 41 1 6 0 0 0 13 39 1 0 0 0 0 12 38 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 5 37 1 0 0 0 0 30 53 1 0 0 0 0 4 36 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 32 54 1 0 0 0 0 M END > <DATABASE_ID> NP0043043 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[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/c1-30-14-5-2-9(6-13(14)24)16(25)17(26)11-4-3-10(7-12(11)23)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> KXVMQLBGUUBIQL-CMWLGVBASA-N > <FORMULA> C21H22O11 > <MOLECULAR_WEIGHT> 450.396 > <EXACT_MASS> 450.116211528 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 54 > <JCHEM_AVERAGE_POLARIZABILITY> 44.21043611310302 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 1-(3-hydroxy-4-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> 0.89 > <JCHEM_LOGP> 0.5582912046666665 > <ALOGPS_LOGS> -2.51 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.820662124443585 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.683069530634537 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810923437225725 > <JCHEM_POLAR_SURFACE_AREA> 183.21 > <JCHEM_REFRACTIVITY> 106.62310000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.40e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-(3-hydroxy-4-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 NP0043043 (sophodibenzoside C)RDKit 3D 54 56 0 0 0 0 0 0 0 0999 V2000 6.7818 -1.2054 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 -1.8274 2.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -2.0314 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -1.6670 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -1.9383 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 -2.5796 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -2.8729 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 -3.4503 1.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 -2.4181 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 -2.9235 -1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -1.3523 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -0.7874 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 0.2300 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 0.7005 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 1.6944 -0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 2.2192 -1.6997 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6344 2.9999 -2.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 3.5554 -3.6322 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0429 4.2813 -4.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 3.3667 -4.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3389 4.5077 -3.3139 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9389 5.0093 -4.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3977 3.7704 -2.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4126 4.7049 -2.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7741 3.1087 -1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7948 2.3553 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 0.1422 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 -0.8783 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -1.3642 -2.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -2.9470 2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -2.6688 2.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -3.0368 3.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4494 -0.1924 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -1.1249 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9107 -1.8138 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -1.1736 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -1.6466 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -1.1224 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 0.6594 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 1.3902 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5147 2.7265 -4.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 5.0960 -3.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 4.6874 -5.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 2.9344 -3.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 5.3724 -2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7592 5.4585 -4.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 3.0255 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9719 4.2172 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 3.8774 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 1.8754 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 0.4752 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 -2.1072 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 -3.4470 3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 -2.7678 3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 21 18 1 0 11 28 2 0 18 17 1 0 28 27 1 0 27 14 2 0 17 16 1 0 11 9 1 0 9 7 1 0 7 6 1 0 14 15 1 0 21 22 1 0 28 29 1 0 23 24 1 0 9 10 2 0 25 26 1 0 7 8 2 0 19 20 1 0 5 6 1 0 6 30 2 0 16 25 1 0 30 31 1 0 14 13 1 0 31 3 2 0 25 23 1 0 3 4 1 0 4 5 2 0 13 12 2 0 3 2 1 0 23 21 1 0 2 1 1 0 12 11 1 0 31 32 1 0 16 15 1 0 18 19 1 0 20 44 1 0 16 40 1 6 21 45 1 1 22 46 1 0 23 47 1 6 24 48 1 0 25 49 1 1 26 50 1 0 19 42 1 0 19 43 1 0 18 41 1 6 13 39 1 0 12 38 1 0 27 51 1 0 29 52 1 0 5 37 1 0 30 53 1 0 4 36 1 0 1 33 1 0 1 34 1 0 1 35 1 0 32 54 1 0 M END PDB for NP0043043 (sophodibenzoside C)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 6.782 -1.205 1.233 0.00 0.00 C+0 HETATM 2 O UNK 0 5.886 -1.827 2.148 0.00 0.00 O+0 HETATM 3 C UNK 0 4.604 -2.031 1.711 0.00 0.00 C+0 HETATM 4 C UNK 0 4.088 -1.667 0.469 0.00 0.00 C+0 HETATM 5 C UNK 0 2.747 -1.938 0.156 0.00 0.00 C+0 HETATM 6 C UNK 0 1.915 -2.580 1.085 0.00 0.00 C+0 HETATM 7 C UNK 0 0.486 -2.873 0.800 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.235 -3.450 1.605 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.128 -2.418 -0.502 0.00 0.00 C+0 HETATM 10 O UNK 0 0.266 -2.924 -1.550 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.160 -1.352 -0.514 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.642 -0.787 0.672 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.602 0.230 0.624 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.091 0.701 -0.598 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.023 1.694 -0.490 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.592 2.219 -1.700 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.634 3.000 -2.420 0.00 0.00 O+0 HETATM 18 C UNK 0 -4.181 3.555 -3.632 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.043 4.281 -4.357 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.971 3.367 -4.600 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.339 4.508 -3.314 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.939 5.009 -4.508 0.00 0.00 O+0 HETATM 23 C UNK 0 -6.398 3.770 -2.492 0.00 0.00 C+0 HETATM 24 O UNK 0 -7.413 4.705 -2.092 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.774 3.109 -1.265 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.795 2.355 -0.590 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.611 0.142 -1.781 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.657 -0.878 -1.736 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.252 -1.364 -2.952 0.00 0.00 O+0 HETATM 30 C UNK 0 2.431 -2.947 2.331 0.00 0.00 C+0 HETATM 31 C UNK 0 3.760 -2.669 2.628 0.00 0.00 C+0 HETATM 32 O UNK 0 4.235 -3.037 3.858 0.00 0.00 O+0 HETATM 33 H UNK 0 6.449 -0.192 0.984 0.00 0.00 H+0 HETATM 34 H UNK 0 7.757 -1.125 1.723 0.00 0.00 H+0 HETATM 35 H UNK 0 6.911 -1.814 0.332 0.00 0.00 H+0 HETATM 36 H UNK 0 4.697 -1.174 -0.282 0.00 0.00 H+0 HETATM 37 H UNK 0 2.385 -1.647 -0.827 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.302 -1.122 1.649 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.970 0.659 1.554 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.971 1.390 -2.314 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.515 2.727 -4.271 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.641 5.096 -3.746 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.369 4.687 -5.319 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.793 2.934 -3.742 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.977 5.372 -2.744 0.00 0.00 H+0 HETATM 46 H UNK 0 -6.759 5.458 -4.218 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.911 3.026 -3.113 0.00 0.00 H+0 HETATM 48 H UNK 0 -7.972 4.217 -1.453 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.437 3.877 -0.558 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.344 1.875 0.132 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.948 0.475 -2.757 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.625 -2.107 -2.805 0.00 0.00 H+0 HETATM 53 H UNK 0 1.811 -3.447 3.071 0.00 0.00 H+0 HETATM 54 H UNK 0 5.175 -2.768 3.862 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 3 1 CONECT 3 31 4 2 CONECT 4 3 5 36 CONECT 5 6 4 37 CONECT 6 7 5 30 CONECT 7 9 6 8 CONECT 8 7 CONECT 9 11 7 10 CONECT 10 9 CONECT 11 28 9 12 CONECT 12 13 11 38 CONECT 13 14 12 39 CONECT 14 27 15 13 CONECT 15 14 16 CONECT 16 17 25 15 40 CONECT 17 18 16 CONECT 18 21 17 19 41 CONECT 19 20 18 42 43 CONECT 20 19 44 CONECT 21 18 22 23 45 CONECT 22 21 46 CONECT 23 24 25 21 47 CONECT 24 23 48 CONECT 25 26 16 23 49 CONECT 26 25 50 CONECT 27 28 14 51 CONECT 28 11 27 29 CONECT 29 28 52 CONECT 30 6 31 53 CONECT 31 30 3 32 CONECT 32 31 54 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 4 CONECT 37 5 CONECT 38 12 CONECT 39 13 CONECT 40 16 CONECT 41 18 CONECT 42 19 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 27 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 NP0043043 (sophodibenzoside C)[H]OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[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 NP0043043 (sophodibenzoside C)InChI=1S/C21H22O11/c1-30-14-5-2-9(6-13(14)24)16(25)17(26)11-4-3-10(7-12(11)23)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 NP0043043 (sophodibenzoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H22O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 450.3960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 450.11621 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1-(3-hydroxy-4-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-(3-hydroxy-4-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(OC([H])([H])[H])C([H])=C([H])C(=C1[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/c1-30-14-5-2-9(6-13(14)24)16(25)17(26)11-4-3-10(7-12(11)23)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 | KXVMQLBGUUBIQL-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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