Showing NP-Card for Orthosiphol M (NP0025626)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:42:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025626 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Orthosiphol M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Orthosiphol M is found in Orthosiphon aristatus and Orthosiphon stamineus. It was first documented in 2001 (PMID: 11374950). Based on a literature review very few articles have been published on Orthosiphol M. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025626 (Orthosiphol M)Mrv1652306192119423D 79 82 0 0 0 0 999 V2000 2.1779 3.4614 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 3.8949 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 3.8234 -1.7547 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4530 5.2678 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 3.0101 -2.7337 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4457 1.5373 -2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 0.8888 -2.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 0.9243 -1.6004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1590 -0.6636 -1.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0576 -1.0635 -3.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0491 -1.0823 -0.7684 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3474 -0.3239 -1.1333 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1679 1.1976 -1.0160 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8551 1.5359 0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 1.6574 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 2.0267 2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 1.4814 0.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 1.6914 -1.9177 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3706 1.5219 -3.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 3.2165 -1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 3.9246 -1.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 -2.6251 -0.5246 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2914 -2.8422 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 -3.3761 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -3.2627 -0.0777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3996 -2.8573 1.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -2.9142 -1.0106 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4447 -3.5228 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 -3.8479 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -4.3856 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 -3.7663 -2.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 -1.3836 -1.1848 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7863 -0.7722 0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -0.6673 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -1.0807 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 0.0748 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4336 0.5946 2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 1.3078 3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 1.4998 4.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 0.9778 3.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 0.2651 2.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 3.5807 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 2.9935 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 4.3733 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 5.9109 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 5.2969 -3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 5.7202 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 3.0787 -3.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 3.3976 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 1.1475 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -0.4615 -3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -2.0951 -3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 -0.9493 -3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -0.7005 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 -0.6174 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -0.5819 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 1.6833 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 2.1488 3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 2.9733 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 1.2322 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 1.9937 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 -2.6276 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -3.8845 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -2.2074 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -4.4125 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 -2.9165 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -3.4360 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 -4.3547 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -3.1541 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -3.3845 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -5.4039 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 -3.7443 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 -4.3936 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -1.2312 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3002 0.4487 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 1.7106 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 2.0518 5.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 1.1201 4.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -0.1457 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 22 11 1 0 0 0 0 6 7 2 0 0 0 0 9 32 1 0 0 0 0 22 24 1 6 0 0 0 9 11 1 0 0 0 0 9 10 1 6 0 0 0 3 4 1 0 0 0 0 27 25 1 0 0 0 0 18 19 1 6 0 0 0 27 32 1 0 0 0 0 11 54 1 1 0 0 0 8 6 1 0 0 0 0 2 1 2 3 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 3 1 0 0 0 0 33 34 1 0 0 0 0 3 5 1 0 0 0 0 34 36 1 0 0 0 0 5 6 1 0 0 0 0 36 37 2 0 0 0 0 25 22 1 0 0 0 0 37 38 1 0 0 0 0 3 2 1 1 0 0 0 38 39 2 0 0 0 0 9 8 1 0 0 0 0 39 40 1 0 0 0 0 13 14 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 22 23 1 0 0 0 0 15 16 1 0 0 0 0 12 13 1 0 0 0 0 15 17 2 0 0 0 0 25 26 1 0 0 0 0 34 35 2 0 0 0 0 13 18 1 0 0 0 0 8 50 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 8 18 1 0 0 0 0 29 30 1 0 0 0 0 32 33 1 0 0 0 0 29 31 2 0 0 0 0 27 70 1 6 0 0 0 25 68 1 1 0 0 0 32 74 1 6 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 6 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 2 44 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 26 69 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 19 61 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 M END 3D MOL for NP0025626 (Orthosiphol M)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 2.1779 3.4614 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 3.8949 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 3.8234 -1.7547 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4530 5.2678 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 3.0101 -2.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 1.5373 -2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 0.8888 -2.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 0.9243 -1.6004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1590 -0.6636 -1.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0576 -1.0635 -3.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0491 -1.0823 -0.7684 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3474 -0.3239 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 1.1976 -1.0160 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8551 1.5359 0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 1.6574 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 2.0267 2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 1.4814 0.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 1.6914 -1.9177 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3706 1.5219 -3.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 3.2165 -1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 3.9246 -1.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 -2.6251 -0.5246 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2914 -2.8422 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 -3.3761 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -3.2627 -0.0777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3996 -2.8573 1.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -2.9142 -1.0106 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4447 -3.5228 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 -3.8479 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -4.3856 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 -3.7663 -2.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 -1.3836 -1.1848 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7863 -0.7722 0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -0.6673 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -1.0807 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 0.0748 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4336 0.5946 2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 1.3078 3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 1.4998 4.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 0.9778 3.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 0.2651 2.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 3.5807 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 2.9935 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 4.3733 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 5.9109 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 5.2969 -3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 5.7202 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 3.0787 -3.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 3.3976 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 1.1475 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -0.4615 -3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -2.0951 -3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 -0.9493 -3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -0.7005 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 -0.6174 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -0.5819 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 1.6833 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 2.1488 3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 2.9733 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 1.2322 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 1.9937 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 -2.6276 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -3.8845 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -2.2074 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -4.4125 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 -2.9165 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -3.4360 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 -4.3547 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -3.1541 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -3.3845 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -5.4039 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 -3.7443 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 -4.3936 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -1.2312 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3002 0.4487 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 1.7106 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 2.0518 5.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 1.1201 4.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -0.1457 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 22 11 1 0 6 7 2 0 9 32 1 0 22 24 1 6 9 11 1 0 9 10 1 6 3 4 1 0 27 25 1 0 18 19 1 6 27 32 1 0 11 54 1 1 8 6 1 0 2 1 2 3 18 20 1 0 20 21 2 0 20 3 1 0 33 34 1 0 3 5 1 0 34 36 1 0 5 6 1 0 36 37 2 0 25 22 1 0 37 38 1 0 3 2 1 1 38 39 2 0 9 8 1 0 39 40 1 0 13 14 1 0 40 41 2 0 41 36 1 0 11 12 1 0 14 15 1 0 22 23 1 0 15 16 1 0 12 13 1 0 15 17 2 0 25 26 1 0 34 35 2 0 13 18 1 0 8 50 1 1 27 28 1 0 28 29 1 0 8 18 1 0 29 30 1 0 32 33 1 0 29 31 2 0 27 70 1 6 25 68 1 1 32 74 1 6 12 55 1 0 12 56 1 0 13 57 1 6 5 48 1 0 5 49 1 0 2 44 1 0 23 62 1 0 23 63 1 0 23 64 1 0 26 69 1 0 24 65 1 0 24 66 1 0 24 67 1 0 10 51 1 0 10 52 1 0 10 53 1 0 4 45 1 0 4 46 1 0 4 47 1 0 19 61 1 0 1 42 1 0 1 43 1 0 37 75 1 0 38 76 1 0 39 77 1 0 40 78 1 0 41 79 1 0 16 58 1 0 16 59 1 0 16 60 1 0 30 71 1 0 30 72 1 0 30 73 1 0 M END 3D SDF for NP0025626 (Orthosiphol M)Mrv1652306192119423D 79 82 0 0 0 0 999 V2000 2.1779 3.4614 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 3.8949 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 3.8234 -1.7547 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4530 5.2678 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 3.0101 -2.7337 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4457 1.5373 -2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 0.8888 -2.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 0.9243 -1.6004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1590 -0.6636 -1.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0576 -1.0635 -3.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0491 -1.0823 -0.7684 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3474 -0.3239 -1.1333 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1679 1.1976 -1.0160 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8551 1.5359 0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 1.6574 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 2.0267 2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 1.4814 0.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 1.6914 -1.9177 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3706 1.5219 -3.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 3.2165 -1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 3.9246 -1.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 -2.6251 -0.5246 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2914 -2.8422 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 -3.3761 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -3.2627 -0.0777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3996 -2.8573 1.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -2.9142 -1.0106 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4447 -3.5228 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 -3.8479 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -4.3856 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 -3.7663 -2.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 -1.3836 -1.1848 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7863 -0.7722 0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -0.6673 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -1.0807 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 0.0748 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4336 0.5946 2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 1.3078 3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 1.4998 4.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 0.9778 3.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 0.2651 2.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 3.5807 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 2.9935 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 4.3733 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 5.9109 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 5.2969 -3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 5.7202 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 3.0787 -3.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 3.3976 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 1.1475 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -0.4615 -3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -2.0951 -3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 -0.9493 -3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -0.7005 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 -0.6174 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -0.5819 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 1.6833 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 2.1488 3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 2.9733 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 1.2322 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 1.9937 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 -2.6276 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -3.8845 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -2.2074 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -4.4125 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 -2.9165 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -3.4360 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 -4.3547 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -3.1541 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -3.3845 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -5.4039 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 -3.7443 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 -4.3936 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -1.2312 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3002 0.4487 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 1.7106 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 2.0518 5.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 1.1201 4.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -0.1457 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 22 11 1 0 0 0 0 6 7 2 0 0 0 0 9 32 1 0 0 0 0 22 24 1 6 0 0 0 9 11 1 0 0 0 0 9 10 1 6 0 0 0 3 4 1 0 0 0 0 27 25 1 0 0 0 0 18 19 1 6 0 0 0 27 32 1 0 0 0 0 11 54 1 1 0 0 0 8 6 1 0 0 0 0 2 1 2 3 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 3 1 0 0 0 0 33 34 1 0 0 0 0 3 5 1 0 0 0 0 34 36 1 0 0 0 0 5 6 1 0 0 0 0 36 37 2 0 0 0 0 25 22 1 0 0 0 0 37 38 1 0 0 0 0 3 2 1 1 0 0 0 38 39 2 0 0 0 0 9 8 1 0 0 0 0 39 40 1 0 0 0 0 13 14 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 22 23 1 0 0 0 0 15 16 1 0 0 0 0 12 13 1 0 0 0 0 15 17 2 0 0 0 0 25 26 1 0 0 0 0 34 35 2 0 0 0 0 13 18 1 0 0 0 0 8 50 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 8 18 1 0 0 0 0 29 30 1 0 0 0 0 32 33 1 0 0 0 0 29 31 2 0 0 0 0 27 70 1 6 0 0 0 25 68 1 1 0 0 0 32 74 1 6 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 6 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 2 44 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 26 69 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 19 61 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 M END > <DATABASE_ID> NP0025626 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]2(C([H])([H])[H])[C@@]3([H])C(=O)C([H])([H])[C@](C([H])=C([H])[H])(C(=O)[C@]3(O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H38O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(39-16(2)32)31(23,38)27(29)37)28(4,5)24(35)22(40-17(3)33)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,20-25,35,38H,1,14-15H2,2-7H3/t20-,21+,22-,23+,24+,25-,29-,30-,31-/m0/s1 > <INCHI_KEY> GTEFXIUCQAABAV-FYEHOKTBSA-N > <FORMULA> C31H38O10 > <MOLECULAR_WEIGHT> 570.635 > <EXACT_MASS> 570.246497424 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 57.77931724405414 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-3,9-bis(acetyloxy)-7-ethenyl-2,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-tetradecahydrophenanthren-4-yl benzoate > <ALOGPS_LOGP> 2.54 > <JCHEM_LOGP> 3.2770158569999985 > <ALOGPS_LOGS> -4.40 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.103204758248395 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.341411131265561 > <JCHEM_PKA_STRONGEST_BASIC> -3.387836650330807 > <JCHEM_POLAR_SURFACE_AREA> 153.5 > <JCHEM_REFRACTIVITY> 144.12499999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.28e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-3,9-bis(acetyloxy)-7-ethenyl-2,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-octahydrophenanthren-4-yl benzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025626 (Orthosiphol M)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 2.1779 3.4614 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 3.8949 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 3.8234 -1.7547 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4530 5.2678 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 3.0101 -2.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 1.5373 -2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 0.8888 -2.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 0.9243 -1.6004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1590 -0.6636 -1.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0576 -1.0635 -3.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0491 -1.0823 -0.7684 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3474 -0.3239 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 1.1976 -1.0160 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8551 1.5359 0.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 1.6574 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 2.0267 2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 1.4814 0.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 1.6914 -1.9177 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3706 1.5219 -3.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 3.2165 -1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 3.9246 -1.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 -2.6251 -0.5246 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2914 -2.8422 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 -3.3761 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -3.2627 -0.0777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3996 -2.8573 1.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -2.9142 -1.0106 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4447 -3.5228 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 -3.8479 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -4.3856 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 -3.7663 -2.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 -1.3836 -1.1848 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7863 -0.7722 0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -0.6673 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -1.0807 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 0.0748 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4336 0.5946 2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 1.3078 3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 1.4998 4.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 0.9778 3.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 0.2651 2.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 3.5807 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 2.9935 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 4.3733 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 5.9109 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 5.2969 -3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 5.7202 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 3.0787 -3.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 3.3976 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 1.1475 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -0.4615 -3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -2.0951 -3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 -0.9493 -3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -0.7005 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 -0.6174 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -0.5819 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 1.6833 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 2.1488 3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 2.9733 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 1.2322 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 1.9937 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 -2.6276 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -3.8845 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -2.2074 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -4.4125 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 -2.9165 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -3.4360 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 -4.3547 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -3.1541 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -3.3845 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -5.4039 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 -3.7443 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 -4.3936 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -1.2312 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3002 0.4487 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5414 1.7106 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 2.0518 5.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 1.1201 4.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -0.1457 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 22 11 1 0 6 7 2 0 9 32 1 0 22 24 1 6 9 11 1 0 9 10 1 6 3 4 1 0 27 25 1 0 18 19 1 6 27 32 1 0 11 54 1 1 8 6 1 0 2 1 2 3 18 20 1 0 20 21 2 0 20 3 1 0 33 34 1 0 3 5 1 0 34 36 1 0 5 6 1 0 36 37 2 0 25 22 1 0 37 38 1 0 3 2 1 1 38 39 2 0 9 8 1 0 39 40 1 0 13 14 1 0 40 41 2 0 41 36 1 0 11 12 1 0 14 15 1 0 22 23 1 0 15 16 1 0 12 13 1 0 15 17 2 0 25 26 1 0 34 35 2 0 13 18 1 0 8 50 1 1 27 28 1 0 28 29 1 0 8 18 1 0 29 30 1 0 32 33 1 0 29 31 2 0 27 70 1 6 25 68 1 1 32 74 1 6 12 55 1 0 12 56 1 0 13 57 1 6 5 48 1 0 5 49 1 0 2 44 1 0 23 62 1 0 23 63 1 0 23 64 1 0 26 69 1 0 24 65 1 0 24 66 1 0 24 67 1 0 10 51 1 0 10 52 1 0 10 53 1 0 4 45 1 0 4 46 1 0 4 47 1 0 19 61 1 0 1 42 1 0 1 43 1 0 37 75 1 0 38 76 1 0 39 77 1 0 40 78 1 0 41 79 1 0 16 58 1 0 16 59 1 0 16 60 1 0 30 71 1 0 30 72 1 0 30 73 1 0 M END PDB for NP0025626 (Orthosiphol M)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 2.178 3.461 0.187 0.00 0.00 C+0 HETATM 2 C UNK 0 1.012 3.895 -0.311 0.00 0.00 C+0 HETATM 3 C UNK 0 0.533 3.823 -1.755 0.00 0.00 C+0 HETATM 4 C UNK 0 0.453 5.268 -2.288 0.00 0.00 C+0 HETATM 5 C UNK 0 1.385 3.010 -2.734 0.00 0.00 C+0 HETATM 6 C UNK 0 1.446 1.537 -2.397 0.00 0.00 C+0 HETATM 7 O UNK 0 2.428 0.889 -2.754 0.00 0.00 O+0 HETATM 8 C UNK 0 0.290 0.924 -1.600 0.00 0.00 C+0 HETATM 9 C UNK 0 0.159 -0.664 -1.715 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.058 -1.063 -3.197 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.049 -1.082 -0.768 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.347 -0.324 -1.133 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.168 1.198 -1.016 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.855 1.536 0.356 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.914 1.657 1.204 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.428 2.027 2.571 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.086 1.481 0.907 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.014 1.691 -1.918 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.371 1.522 -3.298 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.876 3.216 -1.739 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.883 3.925 -1.630 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.258 -2.625 -0.525 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.291 -2.842 0.618 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.820 -3.376 -1.748 0.00 0.00 C+0 HETATM 25 C UNK 0 0.088 -3.263 -0.078 0.00 0.00 C+0 HETATM 26 O UNK 0 0.400 -2.857 1.265 0.00 0.00 O+0 HETATM 27 C UNK 0 1.259 -2.914 -1.011 0.00 0.00 C+0 HETATM 28 O UNK 0 2.445 -3.523 -0.440 0.00 0.00 O+0 HETATM 29 C UNK 0 3.420 -3.848 -1.336 0.00 0.00 C+0 HETATM 30 C UNK 0 4.621 -4.386 -0.622 0.00 0.00 C+0 HETATM 31 O UNK 0 3.314 -3.766 -2.552 0.00 0.00 O+0 HETATM 32 C UNK 0 1.458 -1.384 -1.185 0.00 0.00 C+0 HETATM 33 O UNK 0 1.786 -0.772 0.089 0.00 0.00 O+0 HETATM 34 C UNK 0 3.086 -0.667 0.445 0.00 0.00 C+0 HETATM 35 O UNK 0 4.051 -1.081 -0.174 0.00 0.00 O+0 HETATM 36 C UNK 0 3.186 0.075 1.729 0.00 0.00 C+0 HETATM 37 C UNK 0 4.434 0.595 2.098 0.00 0.00 C+0 HETATM 38 C UNK 0 4.572 1.308 3.290 0.00 0.00 C+0 HETATM 39 C UNK 0 3.467 1.500 4.120 0.00 0.00 C+0 HETATM 40 C UNK 0 2.224 0.978 3.763 0.00 0.00 C+0 HETATM 41 C UNK 0 2.081 0.265 2.571 0.00 0.00 C+0 HETATM 42 H UNK 0 2.402 3.581 1.245 0.00 0.00 H+0 HETATM 43 H UNK 0 2.950 2.994 -0.416 0.00 0.00 H+0 HETATM 44 H UNK 0 0.320 4.373 0.387 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.155 5.911 -1.640 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.003 5.297 -3.285 0.00 0.00 H+0 HETATM 47 H UNK 0 1.449 5.720 -2.362 0.00 0.00 H+0 HETATM 48 H UNK 0 0.976 3.079 -3.750 0.00 0.00 H+0 HETATM 49 H UNK 0 2.411 3.398 -2.767 0.00 0.00 H+0 HETATM 50 H UNK 0 0.540 1.147 -0.555 0.00 0.00 H+0 HETATM 51 H UNK 0 0.558 -0.462 -3.873 0.00 0.00 H+0 HETATM 52 H UNK 0 0.227 -2.095 -3.408 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.093 -0.949 -3.522 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.772 -0.701 0.227 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.151 -0.617 -0.452 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.690 -0.582 -2.140 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.105 1.683 -1.319 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.284 2.149 3.240 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.883 2.973 2.527 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.787 1.232 2.963 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.215 1.994 -3.445 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.314 -2.628 0.292 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.283 -3.885 0.959 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.079 -2.207 1.485 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.064 -4.412 -1.483 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.743 -2.917 -2.117 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.121 -3.436 -2.581 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.014 -4.355 -0.032 0.00 0.00 H+0 HETATM 69 H UNK 0 1.316 -3.154 1.427 0.00 0.00 H+0 HETATM 70 H UNK 0 1.059 -3.385 -1.978 0.00 0.00 H+0 HETATM 71 H UNK 0 4.421 -5.404 -0.281 0.00 0.00 H+0 HETATM 72 H UNK 0 4.876 -3.744 0.226 0.00 0.00 H+0 HETATM 73 H UNK 0 5.474 -4.394 -1.306 0.00 0.00 H+0 HETATM 74 H UNK 0 2.291 -1.231 -1.878 0.00 0.00 H+0 HETATM 75 H UNK 0 5.300 0.449 1.455 0.00 0.00 H+0 HETATM 76 H UNK 0 5.541 1.711 3.572 0.00 0.00 H+0 HETATM 77 H UNK 0 3.578 2.052 5.050 0.00 0.00 H+0 HETATM 78 H UNK 0 1.367 1.120 4.417 0.00 0.00 H+0 HETATM 79 H UNK 0 1.106 -0.146 2.315 0.00 0.00 H+0 CONECT 1 2 42 43 CONECT 2 1 3 44 CONECT 3 4 20 5 2 CONECT 4 3 45 46 47 CONECT 5 3 6 48 49 CONECT 6 7 8 5 CONECT 7 6 CONECT 8 6 9 50 18 CONECT 9 32 11 10 8 CONECT 10 9 51 52 53 CONECT 11 22 9 54 12 CONECT 12 11 13 55 56 CONECT 13 14 12 18 57 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 58 59 60 CONECT 17 15 CONECT 18 19 20 13 8 CONECT 19 18 61 CONECT 20 18 21 3 CONECT 21 20 CONECT 22 11 24 25 23 CONECT 23 22 62 63 64 CONECT 24 22 65 66 67 CONECT 25 27 22 26 68 CONECT 26 25 69 CONECT 27 25 32 28 70 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 71 72 73 CONECT 31 29 CONECT 32 9 27 33 74 CONECT 33 34 32 CONECT 34 33 36 35 CONECT 35 34 CONECT 36 34 37 41 CONECT 37 36 38 75 CONECT 38 37 39 76 CONECT 39 38 40 77 CONECT 40 39 41 78 CONECT 41 40 36 79 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 4 CONECT 46 4 CONECT 47 4 CONECT 48 5 CONECT 49 5 CONECT 50 8 CONECT 51 10 CONECT 52 10 CONECT 53 10 CONECT 54 11 CONECT 55 12 CONECT 56 12 CONECT 57 13 CONECT 58 16 CONECT 59 16 CONECT 60 16 CONECT 61 19 CONECT 62 23 CONECT 63 23 CONECT 64 23 CONECT 65 24 CONECT 66 24 CONECT 67 24 CONECT 68 25 CONECT 69 26 CONECT 70 27 CONECT 71 30 CONECT 72 30 CONECT 73 30 CONECT 74 32 CONECT 75 37 CONECT 76 38 CONECT 77 39 CONECT 78 40 CONECT 79 41 MASTER 0 0 0 0 0 0 0 0 79 0 164 0 END SMILES for NP0025626 (Orthosiphol M)[H]O[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]2(C([H])([H])[H])[C@@]3([H])C(=O)C([H])([H])[C@](C([H])=C([H])[H])(C(=O)[C@]3(O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0025626 (Orthosiphol M)InChI=1S/C31H38O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(39-16(2)32)31(23,38)27(29)37)28(4,5)24(35)22(40-17(3)33)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,20-25,35,38H,1,14-15H2,2-7H3/t20-,21+,22-,23+,24+,25-,29-,30-,31-/m0/s1 3D Structure for NP0025626 (Orthosiphol M) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H38O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 570.6350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 570.24650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-3,9-bis(acetyloxy)-7-ethenyl-2,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-tetradecahydrophenanthren-4-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-3,9-bis(acetyloxy)-7-ethenyl-2,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-octahydrophenanthren-4-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]2(C([H])([H])[H])[C@@]3([H])C(=O)C([H])([H])[C@](C([H])=C([H])[H])(C(=O)[C@]3(O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H38O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(39-16(2)32)31(23,38)27(29)37)28(4,5)24(35)22(40-17(3)33)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,20-25,35,38H,1,14-15H2,2-7H3/t20-,21+,22-,23+,24+,25-,29-,30-,31-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GTEFXIUCQAABAV-FYEHOKTBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Diterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Diterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aromatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8206498 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10030927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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