Showing NP-Card for Hispidanin B (NP0139170)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:42:19 UTC | |||||||||||||||
Updated at | 2022-06-29 19:42:19 UTC | |||||||||||||||
NP-MRD ID | NP0139170 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Hispidanin B | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0139170 (Hispidanin B)Mrv1652306292221422D 48 54 0 0 0 0 999 V2000 3.5725 1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 1.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 1.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4318 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1403 -0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 -0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 -0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 -1.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 -2.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -0.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -0.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -2.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -2.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 0.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 -1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 0.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -0.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 1.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 1.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 -0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -1.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 -1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 34 41 1 0 0 0 0 31 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 26 46 1 0 0 0 0 46 47 1 0 0 0 0 6 47 1 0 0 0 0 47 48 2 0 0 0 0 M END 3D MOL for NP0139170 (Hispidanin B)RDKit 3D 104110 0 0 0 0 0 0 0 0999 V2000 3.2563 3.1722 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2615 2.0431 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 1.7259 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 0.2822 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 -0.7133 0.2945 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9808 -1.5358 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 -2.8455 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 -1.8653 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 -0.7541 2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 0.2156 2.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 0.0114 2.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 -0.2708 1.1253 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7514 -1.2830 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -1.5004 2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -2.0769 0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 1.0475 0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3927 0.7605 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 1.8500 -1.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6492 2.6828 -2.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 4.0429 -1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 2.0649 -3.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 0.6945 -3.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 0.1563 -2.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 1.3840 -2.3591 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3269 2.1632 -3.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 3.2868 -3.9477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 1.3921 -4.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 0.5839 -3.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 -0.2829 -3.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -0.9216 -2.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -0.7066 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 0.1462 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 0.7869 -2.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.4515 0.1670 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1579 1.3802 0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 2.5379 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 3.4625 1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 2.8628 1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -0.7232 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -1.6775 0.6516 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4254 -1.8524 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 -1.8891 3.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1535 -3.1807 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3656 -0.6970 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9279 -0.2197 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4752 -0.9054 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 -1.4721 -0.6543 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2341 -2.8789 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 3.3352 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0715 3.8608 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 2.1848 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 2.2768 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 0.1226 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 0.1072 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 -1.4997 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.5570 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 -3.3303 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -2.8168 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0282 -1.2155 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -2.9020 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 -1.8912 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -0.1968 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 -1.4891 2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8935 1.2813 2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 0.0977 3.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 0.8986 2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -0.8232 3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -2.8566 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5003 1.3493 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -0.0671 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 0.2341 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 2.5453 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 4.8114 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0886 4.1980 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 4.2934 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 2.6019 -3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 -0.0076 -3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 0.8498 -4.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 -0.6527 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -0.1918 -3.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 -0.4467 -4.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 -1.5952 -3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 0.8657 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 4.5154 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8890 3.1882 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0252 3.4257 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -0.3660 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 -1.2548 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 -2.7035 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 -0.9511 3.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1183 -2.6571 3.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 -2.2274 2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4564 -4.0196 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8943 -3.2218 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7850 -3.2729 2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1541 -0.9886 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8614 0.1813 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8363 0.8868 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0549 -0.3565 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6079 -0.1616 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2620 -1.6794 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 -3.6752 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5202 -2.9986 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2402 -2.9731 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 37 36 1 0 36 38 2 0 36 35 1 0 35 34 1 0 34 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 41 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 6 47 31 1 0 31 32 2 0 32 33 1 0 33 28 2 0 28 27 1 0 27 25 1 0 25 26 2 0 24 25 1 6 24 23 1 0 23 22 1 0 22 21 1 0 21 19 2 0 19 20 1 0 19 18 1 0 18 17 1 0 17 16 1 0 16 2 1 0 2 1 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 15 1 0 13 14 2 0 28 29 1 0 29 30 2 0 32 34 1 0 24 33 1 0 18 24 1 0 12 16 1 0 47 40 1 0 30 31 1 0 12 5 1 0 37 84 1 0 37 85 1 0 37 86 1 0 34 83 1 6 39 87 1 0 39 88 1 0 40 89 1 6 42 90 1 0 42 91 1 0 42 92 1 0 43 93 1 0 43 94 1 0 43 95 1 0 44 96 1 0 44 97 1 0 45 98 1 0 45 99 1 0 46100 1 0 46101 1 0 48102 1 0 48103 1 0 48104 1 0 23 79 1 0 23 80 1 0 22 77 1 0 22 78 1 0 21 76 1 0 20 73 1 0 20 74 1 0 20 75 1 0 18 72 1 1 17 70 1 0 17 71 1 0 16 69 1 1 1 49 1 0 1 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 6 7 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 15 68 1 0 29 81 1 0 30 82 1 0 M END 3D SDF for NP0139170 (Hispidanin B)Mrv1652306292221422D 48 54 0 0 0 0 999 V2000 3.5725 1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 1.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 1.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4318 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1403 -0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 -0.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 -0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 -1.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 -2.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -0.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -0.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -2.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -2.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 0.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 -1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 0.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -0.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 1.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 1.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 -0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -1.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 -1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 34 41 1 0 0 0 0 31 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 26 46 1 0 0 0 0 46 47 1 0 0 0 0 6 47 1 0 0 0 0 47 48 2 0 0 0 0 M END > <DATABASE_ID> NP0139170 > <DATABASE_NAME> NP-MRD > <SMILES> CC(=O)OC1CC2C(C)(C)CCCC2(C)C2=C1C1=C(OC(=O)C11CCC=C(C)C1CC1C(=C)CCC3C(C)(C)CCCC13C(O)=O)C=C2 > <INCHI_IDENTIFIER> InChI=1S/C42H56O6/c1-24-12-9-20-42(29(24)22-28-25(2)13-16-32-38(4,5)18-11-21-41(28,32)36(44)45)35-30(48-37(42)46)15-14-27-34(35)31(47-26(3)43)23-33-39(6,7)17-10-19-40(27,33)8/h12,14-15,28-29,31-33H,2,9-11,13,16-23H2,1,3-8H3,(H,44,45) > <INCHI_KEY> OXWHIFHQUHPEDR-UHFFFAOYSA-N > <FORMULA> C42H56O6 > <MOLECULAR_WEIGHT> 656.904 > <EXACT_MASS> 656.407689523 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 104 > <JCHEM_AVERAGE_POLARIZABILITY> 73.72612758181796 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-{[9'-(acetyloxy)-2',3,6',6'-tetramethyl-13'-oxo-14'-oxaspiro[cyclohexane-1,12'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-1'(10'),3,11'(15'),16'-tetraen-2-yl]methyl}-1,1-dimethyl-6-methylidene-decahydronaphthalene-4a-carboxylic acid > <ALOGPS_LOGP> 7.47 > <JCHEM_LOGP> 9.191937043000001 > <ALOGPS_LOGS> -7.17 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.159296587520298 > <JCHEM_PKA_STRONGEST_BASIC> -6.840469978867705 > <JCHEM_POLAR_SURFACE_AREA> 89.9 > <JCHEM_REFRACTIVITY> 186.81330000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.42e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-[9'-(acetyloxy)-2',3,6',6'-tetramethyl-13'-oxo-14'-oxaspiro[cyclohexane-1,12'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-1'(10'),3,11'(15'),16'-tetraen-2-ylmethyl]-1,1-dimethyl-6-methylidene-hexahydro-2H-naphthalene-4a-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139170 (Hispidanin B)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 6.669 3.211 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 7.644 2.020 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.956 2.335 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 10.139 1.077 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.595 -0.363 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.943 -1.027 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.100 0.579 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.779 0.953 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.036 -1.111 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.012 -2.302 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.531 -2.053 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.467 -3.743 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.948 -3.992 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.972 -2.800 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.516 -1.360 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.408 -0.583 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.814 -0.351 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.477 -1.858 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.452 -3.049 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.296 -4.066 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.648 -4.577 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.060 0.081 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 3.292 1.206 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 5.580 0.330 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 6.590 -1.019 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.518 -2.557 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.149 -3.264 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 3.853 -2.432 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.926 -0.894 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.294 -0.187 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.366 1.351 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.070 2.183 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.702 1.476 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.630 -0.062 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.261 -0.768 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.035 0.064 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.038 1.602 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 1.406 2.308 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.748 3.701 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.192 3.633 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.557 -1.600 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 6.735 2.058 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 8.031 1.226 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 9.399 1.932 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 7.959 -0.313 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 7.958 -3.102 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 8.921 -1.900 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 10.459 -1.972 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 25 47 CONECT 7 6 2 8 CONECT 8 7 9 CONECT 9 8 10 15 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 CONECT 14 13 15 19 CONECT 15 14 9 16 22 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 14 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 15 23 24 CONECT 23 22 CONECT 24 22 CONECT 25 6 26 30 CONECT 26 25 27 46 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 34 CONECT 30 29 25 31 CONECT 31 30 32 42 CONECT 32 31 33 CONECT 33 32 34 38 CONECT 34 33 29 35 41 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 33 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 34 CONECT 42 31 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 CONECT 46 26 47 CONECT 47 46 6 48 CONECT 48 47 MASTER 0 0 0 0 0 0 0 0 48 0 108 0 END SMILES for NP0139170 (Hispidanin B)CC(=O)OC1CC2C(C)(C)CCCC2(C)C2=C1C1=C(OC(=O)C11CCC=C(C)C1CC1C(=C)CCC3C(C)(C)CCCC13C(O)=O)C=C2 INCHI for NP0139170 (Hispidanin B)InChI=1S/C42H56O6/c1-24-12-9-20-42(29(24)22-28-25(2)13-16-32-38(4,5)18-11-21-41(28,32)36(44)45)35-30(48-37(42)46)15-14-27-34(35)31(47-26(3)43)23-33-39(6,7)17-10-19-40(27,33)8/h12,14-15,28-29,31-33H,2,9-11,13,16-23H2,1,3-8H3,(H,44,45) 3D Structure for NP0139170 (Hispidanin B) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C42H56O6 | |||||||||||||||
Average Mass | 656.9040 Da | |||||||||||||||
Monoisotopic Mass | 656.40769 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC(=O)OC1CC2C(C)(C)CCCC2(C)C2=C1C1=C(OC(=O)C11CCC=C(C)C1CC1C(=C)CCC3C(C)(C)CCCC13C(O)=O)C=C2 | |||||||||||||||
InChI Identifier | InChI=1S/C42H56O6/c1-24-12-9-20-42(29(24)22-28-25(2)13-16-32-38(4,5)18-11-21-41(28,32)36(44)45)35-30(48-37(42)46)15-14-27-34(35)31(47-26(3)43)23-33-39(6,7)17-10-19-40(27,33)8/h12,14-15,28-29,31-33H,2,9-11,13,16-23H2,1,3-8H3,(H,44,45) | |||||||||||||||
InChI Key | OXWHIFHQUHPEDR-UHFFFAOYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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 | Not Available |