Showing NP-Card for Epicalyxin I (NP0025499)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:36:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025499 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Epicalyxin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Epicalyxin I is found in Alpinia blepharocalyx and Alpinia roxburghii. It was first documented in 2001 (Tezuka, Y., et al.). Based on a literature review very few articles have been published on epicalyxin I. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025499 (Epicalyxin I)Mrv1652306192119363D 89 95 0 0 0 0 999 V2000 -0.8485 4.5617 5.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 3.1323 5.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 2.6362 4.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 2.4449 4.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 1.8531 3.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 1.5946 3.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 1.4715 2.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 1.6149 2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 2.1898 3.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 2.2791 3.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 3.3623 3.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 0.9764 3.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 0.9337 3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 -0.3253 3.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5228 -0.4324 3.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2702 -1.6112 3.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8067 -2.6799 3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5672 -3.8106 3.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6078 -2.5900 2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 -1.4102 2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 1.2009 1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 0.3942 0.2242 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9699 -1.0769 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -1.8051 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -3.1463 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -3.7742 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 -5.0790 1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -3.0817 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -1.7385 1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 0.8318 -0.1689 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3389 0.0636 -1.3481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5099 0.0494 -2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 -1.1731 -3.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -1.2032 -4.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -0.0128 -4.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 -0.0887 -6.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 1.2115 -4.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 1.2407 -3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 0.6960 -1.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 0.6478 -0.6602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8529 1.2609 -1.1730 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3804 0.6081 -2.4577 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6879 -0.8617 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 -1.2874 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -2.6491 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2235 -3.5857 -2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5221 -4.9053 -1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0985 -3.1845 -2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 -1.8221 -2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 1.4098 0.5660 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6788 0.8136 1.0375 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5000 4.9119 6.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 4.9466 5.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 4.9578 4.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 2.7288 5.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 1.9130 4.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 0.0759 3.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 1.8521 3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8975 0.3972 4.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2117 -1.6923 4.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1303 -4.4537 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2382 -3.4137 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 -1.3457 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.6659 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -1.3286 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 -3.6924 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -5.3862 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -3.5605 2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 -1.2196 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 1.8925 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.9712 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -2.1147 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -2.1525 -4.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 0.8136 -6.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 2.1474 -4.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 2.2028 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 -0.4000 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 2.3243 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 1.2080 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 1.1233 -2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 0.7618 -3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4944 -0.5615 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -2.9778 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8635 -5.4332 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 -3.9082 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -1.5084 -3.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 1.3542 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 2.4709 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -0.2278 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 10 12 1 0 0 0 0 32 33 2 0 0 0 0 12 13 2 0 0 0 0 48 49 2 0 0 0 0 13 14 1 0 0 0 0 49 43 1 0 0 0 0 14 15 2 0 0 0 0 35 36 1 0 0 0 0 15 16 1 0 0 0 0 46 47 1 0 0 0 0 16 17 2 0 0 0 0 34 35 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 14 1 0 0 0 0 4 3 2 0 0 0 0 17 18 1 0 0 0 0 42 43 1 0 0 0 0 8 21 1 0 0 0 0 3 9 1 0 0 0 0 51 30 1 0 0 0 0 35 37 1 0 0 0 0 9 8 2 0 0 0 0 43 44 2 0 0 0 0 8 7 1 0 0 0 0 33 34 1 0 0 0 0 51 50 1 0 0 0 0 30 31 1 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 40 50 1 0 0 0 0 7 5 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 5 4 1 0 0 0 0 2 1 1 0 0 0 0 31 32 1 0 0 0 0 44 45 1 0 0 0 0 30 22 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 37 38 2 0 0 0 0 23 24 2 0 0 0 0 3 2 1 0 0 0 0 24 25 1 0 0 0 0 45 46 2 0 0 0 0 25 26 2 0 0 0 0 9 10 1 0 0 0 0 26 28 1 0 0 0 0 38 32 1 0 0 0 0 28 29 2 0 0 0 0 29 23 1 0 0 0 0 10 11 2 0 0 0 0 26 27 1 0 0 0 0 46 48 1 0 0 0 0 30 70 1 6 0 0 0 51 7 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 36 74 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 48 85 1 0 0 0 0 49 86 1 0 0 0 0 47 84 1 0 0 0 0 4 55 1 0 0 0 0 6 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 18 61 1 0 0 0 0 51 89 1 1 0 0 0 31 71 1 1 0 0 0 40 77 1 1 0 0 0 50 87 1 0 0 0 0 50 88 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 22 64 1 6 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 27 67 1 0 0 0 0 M END 3D MOL for NP0025499 (Epicalyxin I)RDKit 3D 89 95 0 0 0 0 0 0 0 0999 V2000 -0.8485 4.5617 5.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 3.1323 5.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 2.6362 4.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 2.4449 4.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 1.8531 3.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 1.5946 3.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 1.4715 2.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 1.6149 2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 2.1898 3.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 2.2791 3.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 3.3623 3.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 0.9764 3.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 0.9337 3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 -0.3253 3.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5228 -0.4324 3.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2702 -1.6112 3.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8067 -2.6799 3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5672 -3.8106 3.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6078 -2.5900 2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 -1.4102 2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 1.2009 1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 0.3942 0.2242 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9699 -1.0769 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -1.8051 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -3.1463 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -3.7742 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 -5.0790 1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -3.0817 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -1.7385 1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 0.8318 -0.1689 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3389 0.0636 -1.3481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5099 0.0494 -2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 -1.1731 -3.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -1.2032 -4.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -0.0128 -4.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 -0.0887 -6.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 1.2115 -4.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 1.2407 -3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 0.6960 -1.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 0.6478 -0.6602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8529 1.2609 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 0.6081 -2.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -0.8617 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 -1.2874 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -2.6491 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2235 -3.5857 -2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5221 -4.9053 -1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0985 -3.1845 -2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 -1.8221 -2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 1.4098 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6788 0.8136 1.0375 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5000 4.9119 6.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 4.9466 5.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 4.9578 4.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 2.7288 5.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 1.9130 4.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 0.0759 3.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 1.8521 3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8975 0.3972 4.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2117 -1.6923 4.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1303 -4.4537 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2382 -3.4137 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 -1.3457 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.6659 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -1.3286 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 -3.6924 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -5.3862 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -3.5605 2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 -1.2196 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 1.8925 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.9712 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -2.1147 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -2.1525 -4.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 0.8136 -6.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 2.1474 -4.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 2.2028 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 -0.4000 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 2.3243 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 1.2080 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 1.1233 -2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 0.7618 -3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4944 -0.5615 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -2.9778 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8635 -5.4332 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 -3.9082 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -1.5084 -3.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 1.3542 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 2.4709 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -0.2278 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 10 12 1 0 32 33 2 0 12 13 2 0 48 49 2 0 13 14 1 0 49 43 1 0 14 15 2 0 35 36 1 0 15 16 1 0 46 47 1 0 16 17 2 0 34 35 2 0 17 19 1 0 19 20 2 0 20 14 1 0 4 3 2 0 17 18 1 0 42 43 1 0 8 21 1 0 3 9 1 0 51 30 1 0 35 37 1 0 9 8 2 0 43 44 2 0 8 7 1 0 33 34 1 0 51 50 1 0 30 31 1 0 31 39 1 0 39 40 1 0 40 50 1 0 7 5 2 0 40 41 1 0 41 42 1 0 5 4 1 0 2 1 1 0 31 32 1 0 44 45 1 0 30 22 1 0 21 22 1 0 5 6 1 0 22 23 1 0 37 38 2 0 23 24 2 0 3 2 1 0 24 25 1 0 45 46 2 0 25 26 2 0 9 10 1 0 26 28 1 0 38 32 1 0 28 29 2 0 29 23 1 0 10 11 2 0 26 27 1 0 46 48 1 0 30 70 1 6 51 7 1 0 33 72 1 0 34 73 1 0 37 75 1 0 38 76 1 0 36 74 1 0 42 80 1 0 42 81 1 0 44 82 1 0 45 83 1 0 48 85 1 0 49 86 1 0 47 84 1 0 4 55 1 0 6 56 1 0 12 57 1 0 13 58 1 0 15 59 1 0 16 60 1 0 19 62 1 0 20 63 1 0 18 61 1 0 51 89 1 1 31 71 1 1 40 77 1 1 50 87 1 0 50 88 1 0 41 78 1 0 41 79 1 0 1 52 1 0 1 53 1 0 1 54 1 0 22 64 1 6 24 65 1 0 25 66 1 0 28 68 1 0 29 69 1 0 27 67 1 0 M END 3D SDF for NP0025499 (Epicalyxin I)Mrv1652306192119363D 89 95 0 0 0 0 999 V2000 -0.8485 4.5617 5.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 3.1323 5.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 2.6362 4.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 2.4449 4.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 1.8531 3.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 1.5946 3.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 1.4715 2.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 1.6149 2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 2.1898 3.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 2.2791 3.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 3.3623 3.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 0.9764 3.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 0.9337 3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 -0.3253 3.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5228 -0.4324 3.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2702 -1.6112 3.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8067 -2.6799 3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5672 -3.8106 3.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6078 -2.5900 2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 -1.4102 2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 1.2009 1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 0.3942 0.2242 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9699 -1.0769 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -1.8051 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -3.1463 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -3.7742 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 -5.0790 1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -3.0817 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -1.7385 1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 0.8318 -0.1689 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3389 0.0636 -1.3481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5099 0.0494 -2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 -1.1731 -3.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -1.2032 -4.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -0.0128 -4.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 -0.0887 -6.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 1.2115 -4.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 1.2407 -3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 0.6960 -1.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 0.6478 -0.6602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8529 1.2609 -1.1730 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3804 0.6081 -2.4577 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6879 -0.8617 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 -1.2874 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -2.6491 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2235 -3.5857 -2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5221 -4.9053 -1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0985 -3.1845 -2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 -1.8221 -2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 1.4098 0.5660 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6788 0.8136 1.0375 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5000 4.9119 6.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 4.9466 5.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 4.9578 4.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 2.7288 5.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 1.9130 4.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 0.0759 3.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 1.8521 3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8975 0.3972 4.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2117 -1.6923 4.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1303 -4.4537 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2382 -3.4137 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 -1.3457 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.6659 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -1.3286 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 -3.6924 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -5.3862 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -3.5605 2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 -1.2196 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 1.8925 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.9712 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -2.1147 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -2.1525 -4.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 0.8136 -6.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 2.1474 -4.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 2.2028 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 -0.4000 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 2.3243 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 1.2080 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 1.1233 -2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 0.7618 -3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4944 -0.5615 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -2.9778 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8635 -5.4332 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 -3.9082 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -1.5084 -3.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 1.3542 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 2.4709 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -0.2278 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 10 12 1 0 0 0 0 32 33 2 0 0 0 0 12 13 2 0 0 0 0 48 49 2 0 0 0 0 13 14 1 0 0 0 0 49 43 1 0 0 0 0 14 15 2 0 0 0 0 35 36 1 0 0 0 0 15 16 1 0 0 0 0 46 47 1 0 0 0 0 16 17 2 0 0 0 0 34 35 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 14 1 0 0 0 0 4 3 2 0 0 0 0 17 18 1 0 0 0 0 42 43 1 0 0 0 0 8 21 1 0 0 0 0 3 9 1 0 0 0 0 51 30 1 0 0 0 0 35 37 1 0 0 0 0 9 8 2 0 0 0 0 43 44 2 0 0 0 0 8 7 1 0 0 0 0 33 34 1 0 0 0 0 51 50 1 0 0 0 0 30 31 1 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 40 50 1 0 0 0 0 7 5 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 5 4 1 0 0 0 0 2 1 1 0 0 0 0 31 32 1 0 0 0 0 44 45 1 0 0 0 0 30 22 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 37 38 2 0 0 0 0 23 24 2 0 0 0 0 3 2 1 0 0 0 0 24 25 1 0 0 0 0 45 46 2 0 0 0 0 25 26 2 0 0 0 0 9 10 1 0 0 0 0 26 28 1 0 0 0 0 38 32 1 0 0 0 0 28 29 2 0 0 0 0 29 23 1 0 0 0 0 10 11 2 0 0 0 0 26 27 1 0 0 0 0 46 48 1 0 0 0 0 30 70 1 6 0 0 0 51 7 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 36 74 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 48 85 1 0 0 0 0 49 86 1 0 0 0 0 47 84 1 0 0 0 0 4 55 1 0 0 0 0 6 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 18 61 1 0 0 0 0 51 89 1 1 0 0 0 31 71 1 1 0 0 0 40 77 1 1 0 0 0 50 87 1 0 0 0 0 50 88 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 22 64 1 6 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 27 67 1 0 0 0 0 M END > <DATABASE_ID> NP0025499 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C3O[C@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])C([H])([H])[C@@]4([H])C3=C(O[H])C([H])=C2OC([H])([H])[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C42H38O9/c1-49-36-23-35(48)37-33-22-32(20-6-24-2-12-28(43)13-3-24)50-40(26-8-16-30(45)17-9-26)38(33)41(27-10-18-31(46)19-11-27)51-42(37)39(36)34(47)21-7-25-4-14-29(44)15-5-25/h2-5,7-19,21,23,32-33,38,40-41,43-46,48H,6,20,22H2,1H3/b21-7+/t32-,33-,38-,40+,41+/m0/s1 > <INCHI_KEY> UJEBJUQQVRWYAG-VACWHKBWSA-N > <FORMULA> C42H38O9 > <MOLECULAR_WEIGHT> 686.757 > <EXACT_MASS> 686.251582804 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 89 > <JCHEM_AVERAGE_POLARIZABILITY> 73.51337012456953 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E)-1-[(2R,4S,6S,7S,8S)-14-hydroxy-6,8-bis(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-12-methoxy-5,9-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-11-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one > <ALOGPS_LOGP> 6.08 > <JCHEM_LOGP> 8.054027426333331 > <ALOGPS_LOGS> -5.86 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.885516682734101 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.261618195074014 > <JCHEM_PKA_STRONGEST_BASIC> -4.119913319517061 > <JCHEM_POLAR_SURFACE_AREA> 145.91000000000003 > <JCHEM_REFRACTIVITY> 193.69259999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.52e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E)-1-[(2R,4S,6S,7S,8S)-14-hydroxy-6,8-bis(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-12-methoxy-5,9-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-11-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025499 (Epicalyxin I)RDKit 3D 89 95 0 0 0 0 0 0 0 0999 V2000 -0.8485 4.5617 5.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 3.1323 5.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2581 2.6362 4.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 2.4449 4.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 1.8531 3.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 1.5946 3.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 1.4715 2.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 1.6149 2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 2.1898 3.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 2.2791 3.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 3.3623 3.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 0.9764 3.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 0.9337 3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 -0.3253 3.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5228 -0.4324 3.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2702 -1.6112 3.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8067 -2.6799 3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5672 -3.8106 3.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6078 -2.5900 2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 -1.4102 2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 1.2009 1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 0.3942 0.2242 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9699 -1.0769 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -1.8051 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -3.1463 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -3.7742 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 -5.0790 1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -3.0817 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -1.7385 1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 0.8318 -0.1689 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3389 0.0636 -1.3481 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5099 0.0494 -2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 -1.1731 -3.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -1.2032 -4.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -0.0128 -4.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 -0.0887 -6.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 1.2115 -4.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 1.2407 -3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 0.6960 -1.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 0.6478 -0.6602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8529 1.2609 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 0.6081 -2.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -0.8617 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 -1.2874 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -2.6491 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2235 -3.5857 -2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5221 -4.9053 -1.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0985 -3.1845 -2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 -1.8221 -2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 1.4098 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6788 0.8136 1.0375 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5000 4.9119 6.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 4.9466 5.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 4.9578 4.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 2.7288 5.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 1.9130 4.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 0.0759 3.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 1.8521 3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8975 0.3972 4.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2117 -1.6923 4.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1303 -4.4537 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2382 -3.4137 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 -1.3457 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.6659 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -1.3286 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 -3.6924 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -5.3862 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -3.5605 2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 -1.2196 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 1.8925 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.9712 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -2.1147 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -2.1525 -4.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 0.8136 -6.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 2.1474 -4.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 2.2028 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 -0.4000 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 2.3243 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 1.2080 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 1.1233 -2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 0.7618 -3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4944 -0.5615 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 -2.9778 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8635 -5.4332 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 -3.9082 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -1.5084 -3.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 1.3542 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 2.4709 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -0.2278 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 10 12 1 0 32 33 2 0 12 13 2 0 48 49 2 0 13 14 1 0 49 43 1 0 14 15 2 0 35 36 1 0 15 16 1 0 46 47 1 0 16 17 2 0 34 35 2 0 17 19 1 0 19 20 2 0 20 14 1 0 4 3 2 0 17 18 1 0 42 43 1 0 8 21 1 0 3 9 1 0 51 30 1 0 35 37 1 0 9 8 2 0 43 44 2 0 8 7 1 0 33 34 1 0 51 50 1 0 30 31 1 0 31 39 1 0 39 40 1 0 40 50 1 0 7 5 2 0 40 41 1 0 41 42 1 0 5 4 1 0 2 1 1 0 31 32 1 0 44 45 1 0 30 22 1 0 21 22 1 0 5 6 1 0 22 23 1 0 37 38 2 0 23 24 2 0 3 2 1 0 24 25 1 0 45 46 2 0 25 26 2 0 9 10 1 0 26 28 1 0 38 32 1 0 28 29 2 0 29 23 1 0 10 11 2 0 26 27 1 0 46 48 1 0 30 70 1 6 51 7 1 0 33 72 1 0 34 73 1 0 37 75 1 0 38 76 1 0 36 74 1 0 42 80 1 0 42 81 1 0 44 82 1 0 45 83 1 0 48 85 1 0 49 86 1 0 47 84 1 0 4 55 1 0 6 56 1 0 12 57 1 0 13 58 1 0 15 59 1 0 16 60 1 0 19 62 1 0 20 63 1 0 18 61 1 0 51 89 1 1 31 71 1 1 40 77 1 1 50 87 1 0 50 88 1 0 41 78 1 0 41 79 1 0 1 52 1 0 1 53 1 0 1 54 1 0 22 64 1 6 24 65 1 0 25 66 1 0 28 68 1 0 29 69 1 0 27 67 1 0 M END PDB for NP0025499 (Epicalyxin I)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 -0.849 4.562 5.593 0.00 0.00 C+0 HETATM 2 O UNK 0 -0.847 3.132 5.621 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.258 2.636 4.489 0.00 0.00 C+0 HETATM 4 C UNK 0 1.119 2.445 4.493 0.00 0.00 C+0 HETATM 5 C UNK 0 1.741 1.853 3.390 0.00 0.00 C+0 HETATM 6 O UNK 0 3.080 1.595 3.467 0.00 0.00 O+0 HETATM 7 C UNK 0 1.021 1.472 2.242 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.380 1.615 2.286 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.015 2.190 3.407 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.493 2.279 3.469 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.059 3.362 3.544 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.213 0.976 3.445 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.551 0.934 3.376 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.304 -0.325 3.305 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.523 -0.432 3.985 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.270 -1.611 3.918 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.807 -2.680 3.160 0.00 0.00 C+0 HETATM 18 O UNK 0 -7.567 -3.811 3.120 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.608 -2.590 2.462 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.862 -1.410 2.531 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.218 1.201 1.286 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.694 0.394 0.224 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.970 -1.077 0.507 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.775 -1.805 -0.390 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.085 -3.146 -0.157 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.605 -3.774 0.982 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.943 -5.079 1.181 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.815 -3.082 1.890 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.503 -1.738 1.653 0.00 0.00 C+0 HETATM 30 C UNK 0 0.718 0.832 -0.169 0.00 0.00 C+0 HETATM 31 C UNK 0 1.339 0.064 -1.348 0.00 0.00 C+0 HETATM 32 C UNK 0 0.510 0.049 -2.617 0.00 0.00 C+0 HETATM 33 C UNK 0 0.164 -1.173 -3.215 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.606 -1.203 -4.379 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.022 -0.013 -4.960 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.772 -0.089 -6.095 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.675 1.212 -4.400 0.00 0.00 C+0 HETATM 38 C UNK 0 0.094 1.241 -3.234 0.00 0.00 C+0 HETATM 39 O UNK 0 2.576 0.696 -1.707 0.00 0.00 O+0 HETATM 40 C UNK 0 3.543 0.648 -0.660 0.00 0.00 C+0 HETATM 41 C UNK 0 4.853 1.261 -1.173 0.00 0.00 C+0 HETATM 42 C UNK 0 5.380 0.608 -2.458 0.00 0.00 C+0 HETATM 43 C UNK 0 5.688 -0.862 -2.308 0.00 0.00 C+0 HETATM 44 C UNK 0 6.816 -1.287 -1.594 0.00 0.00 C+0 HETATM 45 C UNK 0 7.082 -2.649 -1.443 0.00 0.00 C+0 HETATM 46 C UNK 0 6.223 -3.586 -2.006 0.00 0.00 C+0 HETATM 47 O UNK 0 6.522 -4.905 -1.835 0.00 0.00 O+0 HETATM 48 C UNK 0 5.098 -3.184 -2.719 0.00 0.00 C+0 HETATM 49 C UNK 0 4.832 -1.822 -2.868 0.00 0.00 C+0 HETATM 50 C UNK 0 3.023 1.410 0.566 0.00 0.00 C+0 HETATM 51 C UNK 0 1.679 0.814 1.038 0.00 0.00 C+0 HETATM 52 H UNK 0 -1.500 4.912 6.399 0.00 0.00 H+0 HETATM 53 H UNK 0 0.160 4.947 5.779 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.233 4.958 4.647 0.00 0.00 H+0 HETATM 55 H UNK 0 1.687 2.729 5.374 0.00 0.00 H+0 HETATM 56 H UNK 0 3.427 1.913 4.318 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.611 0.076 3.466 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.135 1.852 3.375 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.898 0.397 4.580 0.00 0.00 H+0 HETATM 60 H UNK 0 -8.212 -1.692 4.453 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.130 -4.454 2.538 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.238 -3.414 1.859 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.937 -1.346 1.963 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.339 0.666 -0.622 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.182 -1.329 -1.281 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.708 -3.692 -0.860 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.524 -5.386 2.002 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.442 -3.561 2.791 0.00 0.00 H+0 HETATM 69 H UNK 0 0.093 -1.220 2.398 0.00 0.00 H+0 HETATM 70 H UNK 0 0.636 1.893 -0.460 0.00 0.00 H+0 HETATM 71 H UNK 0 1.557 -0.971 -1.052 0.00 0.00 H+0 HETATM 72 H UNK 0 0.486 -2.115 -2.775 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.876 -2.152 -4.832 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.969 0.814 -6.396 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.984 2.147 -4.855 0.00 0.00 H+0 HETATM 76 H UNK 0 0.381 2.203 -2.815 0.00 0.00 H+0 HETATM 77 H UNK 0 3.718 -0.400 -0.386 0.00 0.00 H+0 HETATM 78 H UNK 0 4.691 2.324 -1.392 0.00 0.00 H+0 HETATM 79 H UNK 0 5.614 1.208 -0.385 0.00 0.00 H+0 HETATM 80 H UNK 0 6.298 1.123 -2.770 0.00 0.00 H+0 HETATM 81 H UNK 0 4.668 0.762 -3.278 0.00 0.00 H+0 HETATM 82 H UNK 0 7.494 -0.562 -1.152 0.00 0.00 H+0 HETATM 83 H UNK 0 7.957 -2.978 -0.891 0.00 0.00 H+0 HETATM 84 H UNK 0 5.864 -5.433 -2.315 0.00 0.00 H+0 HETATM 85 H UNK 0 4.422 -3.908 -3.161 0.00 0.00 H+0 HETATM 86 H UNK 0 3.947 -1.508 -3.420 0.00 0.00 H+0 HETATM 87 H UNK 0 3.794 1.354 1.338 0.00 0.00 H+0 HETATM 88 H UNK 0 2.881 2.471 0.322 0.00 0.00 H+0 HETATM 89 H UNK 0 1.875 -0.228 1.325 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 CONECT 3 4 9 2 CONECT 4 3 5 55 CONECT 5 7 4 6 CONECT 6 5 56 CONECT 7 8 5 51 CONECT 8 21 9 7 CONECT 9 3 8 10 CONECT 10 12 9 11 CONECT 11 10 CONECT 12 10 13 57 CONECT 13 12 14 58 CONECT 14 13 15 20 CONECT 15 14 16 59 CONECT 16 15 17 60 CONECT 17 16 19 18 CONECT 18 17 61 CONECT 19 17 20 62 CONECT 20 19 14 63 CONECT 21 8 22 CONECT 22 30 21 23 64 CONECT 23 22 24 29 CONECT 24 23 25 65 CONECT 25 24 26 66 CONECT 26 25 28 27 CONECT 27 26 67 CONECT 28 26 29 68 CONECT 29 28 23 69 CONECT 30 51 31 22 70 CONECT 31 30 39 32 71 CONECT 32 33 31 38 CONECT 33 32 34 72 CONECT 34 35 33 73 CONECT 35 36 34 37 CONECT 36 35 74 CONECT 37 35 38 75 CONECT 38 37 32 76 CONECT 39 31 40 CONECT 40 39 50 41 77 CONECT 41 40 42 78 79 CONECT 42 43 41 80 81 CONECT 43 49 42 44 CONECT 44 43 45 82 CONECT 45 44 46 83 CONECT 46 47 45 48 CONECT 47 46 84 CONECT 48 49 46 85 CONECT 49 48 43 86 CONECT 50 51 40 87 88 CONECT 51 30 50 7 89 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 4 CONECT 56 6 CONECT 57 12 CONECT 58 13 CONECT 59 15 CONECT 60 16 CONECT 61 18 CONECT 62 19 CONECT 63 20 CONECT 64 22 CONECT 65 24 CONECT 66 25 CONECT 67 27 CONECT 68 28 CONECT 69 29 CONECT 70 30 CONECT 71 31 CONECT 72 33 CONECT 73 34 CONECT 74 36 CONECT 75 37 CONECT 76 38 CONECT 77 40 CONECT 78 41 CONECT 79 41 CONECT 80 42 CONECT 81 42 CONECT 82 44 CONECT 83 45 CONECT 84 47 CONECT 85 48 CONECT 86 49 CONECT 87 50 CONECT 88 50 CONECT 89 51 MASTER 0 0 0 0 0 0 0 0 89 0 190 0 END SMILES for NP0025499 (Epicalyxin I)[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C3O[C@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])C([H])([H])[C@@]4([H])C3=C(O[H])C([H])=C2OC([H])([H])[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H] INCHI for NP0025499 (Epicalyxin I)InChI=1S/C42H38O9/c1-49-36-23-35(48)37-33-22-32(20-6-24-2-12-28(43)13-3-24)50-40(26-8-16-30(45)17-9-26)38(33)41(27-10-18-31(46)19-11-27)51-42(37)39(36)34(47)21-7-25-4-14-29(44)15-5-25/h2-5,7-19,21,23,32-33,38,40-41,43-46,48H,6,20,22H2,1H3/b21-7+/t32-,33-,38-,40+,41+/m0/s1 3D Structure for NP0025499 (Epicalyxin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C42H38O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 686.7570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 686.25158 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E)-1-[(2R,4S,6S,7S,8S)-14-hydroxy-6,8-bis(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-12-methoxy-5,9-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-11-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E)-1-[(2R,4S,6S,7S,8S)-14-hydroxy-6,8-bis(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-12-methoxy-5,9-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-11-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C3O[C@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]4([H])[C@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])C([H])([H])[C@@]4([H])C3=C(O[H])C([H])=C2OC([H])([H])[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H38O9/c1-49-36-23-35(48)37-33-22-32(20-6-24-2-12-28(43)13-3-24)50-40(26-8-16-30(45)17-9-26)38(33)41(27-10-18-31(46)19-11-27)51-42(37)39(36)34(47)21-7-25-4-14-29(44)15-5-25/h2-5,7-19,21,23,32-33,38,40-41,43-46,48H,6,20,22H2,1H3/b21-7+/t32-,33-,38-,40+,41+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UJEBJUQQVRWYAG-VACWHKBWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Diarylheptanoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Linear diarylheptanoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Linear diarylheptanoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic 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 | 9939873 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 11765182 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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