NPASS Compound

Structure

CID147032 OpenBabel06191715522D 196208 0 0 1 0 0 0 0 0999 V2000 -12.0612 18.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7543 9.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6505 4.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9475 2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 -7.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0988 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 -5.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.8223 2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4778 10.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0358 1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6487 11.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 -2.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0977 5.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0972 7.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0614 17.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8926 8.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6503 5.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3186 2.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 -6.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0985 2.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9234 17.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8928 7.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7883 5.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3399 2.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9237 16.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0311 7.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7857 15.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0314 6.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7859 14.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 5.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6479 14.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1699 4.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3416 2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 7.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3413 3.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 7.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6482 13.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3082 4.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4799 2.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 7.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2031 4.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 7.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5102 12.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3084 3.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4801 1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 7.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.9937 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -8.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7880 6.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 3.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.9934 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1320 1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -8.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 -7.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2028 5.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 6.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6184 0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 6.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5104 11.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 2.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.1314 2.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.2700 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -8.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -6.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9260 7.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0609 4.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0645 5.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 5.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6187 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 5.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3724 11.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4077 2.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 -6.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4075 3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -5.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0957 13.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1709 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -5.9721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.9603 2.9906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3398 9.9547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1778 1.9646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.6490 10.4534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7229 -2.9860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8594 1.4942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.9595 5.9761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.0970 8.4639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 -0.9952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -23.2697 2.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0643 6.9695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2075 4.9605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.9576 12.9425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1712 0.0014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7569 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2342 11.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5455 4.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -5.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2015 10.4525 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3057 1.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.8194 13.4403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.6814 12.9430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0635 9.9551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4414 1.9779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.5112 8.9608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0334 -1.4912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.6816 11.9478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.6495 8.4630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1717 -1.9890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8607 -4.4786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0008 2.9823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.6829 6.9718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.5110 9.9560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7227 -3.9812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0005 1.9904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.8215 5.4788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.9587 8.9617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8623 -1.4926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0332 -0.4960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -20.6832 5.9766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0638 8.9599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4491 2.9805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0010 -3.9808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8599 3.4780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.9584 9.9569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7240 -0.9947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.0964 10.4543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7237 0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5842 -5.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9600 3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7875 8.9604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.8199 11.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3097 -1.4917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -19.8209 7.4692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2020 8.4621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3211 3.4751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0008 -2.9856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7188 2.9818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -17.2347 9.9565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8617 0.4978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.0954 14.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 1.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7572 -1.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 4.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2339 12.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 1.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.6837 3.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -5.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2013 11.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 0.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.8191 14.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.5431 13.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9252 10.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 1.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3732 8.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8954 -1.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.5436 11.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6498 7.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 -2.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 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0 0 0 0 0 -18.0962 11.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 0.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 -4.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.8217 4.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.3727 10.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 1.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.8207 8.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -2.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9258 8.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 3.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.8202 10.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -1.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 81 1 0 0 0 0 22 82 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 37 1 0 0 0 0 35 41 1 0 0 0 0 36 38 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 42 48 1 0 0 0 0 43 57 1 0 0 0 0 44 58 1 0 0 0 0 45 61 1 0 0 0 0 46 62 1 0 0 0 0 47 59 1 0 0 0 0 48 60 1 0 0 0 0 49 53 2 0 0 0 0 49 54 1 0 0 0 0 50 55 2 0 0 0 0 50 56 1 0 0 0 0 51 67 1 0 0 0 0 52 68 1 0 0 0 0 53 63 1 0 0 0 0 54 64 2 0 0 0 0 55 65 1 0 0 0 0 56 66 2 0 0 0 0 57 69 1 0 0 0 0 58 70 1 0 0 0 0 59 71 1 0 0 0 0 60 72 1 0 0 0 0 61 73 1 0 0 0 0 62 74 1 0 0 0 0 63 91 2 0 0 0 0 64 91 1 0 0 0 0 65 92 2 0 0 0 0 66 92 1 0 0 0 0 69 93 1 0 0 0 0 70 94 1 0 0 0 0 71 97 1 0 0 0 0 72 98 1 0 0 0 0 73 99 1 0 0 0 0 74100 1 0 0 0 0 75 77 2 0 0 0 0 75 91 1 0 0 0 0 76 78 2 0 0 0 0 76 92 1 0 0 0 0 77101 1 0 0 0 0 78102 1 0 0 0 0 79145 1 0 0 0 0 80146 1 0 0 0 0 81 7 1 1 0 0 0 81133 1 0 0 0 0 82 8 1 6 0 0 0 82134 1 0 0 0 0 83 9 1 1 0 0 0 83103 1 0 0 0 0 83169 1 0 0 0 0 84 10 1 6 0 0 0 84104 1 0 0 0 0 84170 1 0 0 0 0 85 11 1 6 0 0 0 85117 1 0 0 0 0 85171 1 0 0 0 0 86 12 1 1 0 0 0 86118 1 0 0 0 0 86173 1 0 0 0 0 87 13 1 1 0 0 0 87119 1 0 0 0 0 87174 1 0 0 0 0 88 14 1 1 0 0 0 88120 1 0 0 0 0 88172 1 0 0 0 0 89 15 1 1 0 0 0 89121 1 0 0 0 0 89175 1 0 0 0 0 90 16 1 1 0 0 0 90122 1 0 0 0 0 90176 1 0 0 0 0 93 67 1 6 0 0 0 93177 1 0 0 0 0 94 68 1 6 0 0 0 94178 1 0 0 0 0 95 79 1 1 0 0 0 95105 1 0 0 0 0 95179 1 0 0 0 0 96 80 1 1 0 0 0 96123 1 0 0 0 0 96180 1 0 0 0 0 97147 2 0 0 0 0 97181 1 0 0 0 0 98148 2 0 0 0 0 98183 1 0 0 0 0 99149 2 0 0 0 0 99185 1 0 0 0 0 100150 2 0 0 0 0 100186 1 0 0 0 0 101151 2 0 0 0 0 101182 1 0 0 0 0 102152 2 0 0 0 0 102184 1 0 0 0 0 103107 1 0 0 0 0 103153 1 1 0 0 0 104108 1 0 0 0 0 104154 1 6 0 0 0 105106 1 0 0 0 0 105155 1 6 0 0 0 106111 1 0 0 0 0 106156 1 1 0 0 0 107125 1 0 0 0 0 107157 1 1 0 0 0 108126 1 0 0 0 0 108158 1 6 0 0 0 109112 1 0 0 0 0 109117 1 0 0 0 0 109159 1 6 0 0 0 110113 1 0 0 0 0 110123 1 0 0 0 0 110160 1 1 0 0 0 111136 1 0 0 0 0 111161 1 6 0 0 0 112135 1 0 0 0 0 112162 1 6 0 0 0 113137 1 0 0 0 0 113163 1 6 0 0 0 114118 1 0 0 0 0 114127 1 0 0 0 0 114164 1 1 0 0 0 115119 1 0 0 0 0 115128 1 0 0 0 0 115165 1 1 0 0 0 116124 1 0 0 0 0 116138 1 0 0 0 0 116166 1 1 0 0 0 117189 1 1 0 0 0 118187 1 6 0 0 0 119190 1 6 0 0 0 120124 1 0 0 0 0 120188 1 6 0 0 0 121129 1 0 0 0 0 121191 1 6 0 0 0 122130 1 0 0 0 0 122192 1 6 0 0 0 123181 1 6 0 0 0 124182 1 1 0 0 0 125139 1 0 0 0 0 125193 1 6 0 0 0 126140 1 0 0 0 0 126194 1 1 0 0 0 127141 1 0 0 0 0 127184 1 1 0 0 0 128142 1 0 0 0 0 128183 1 1 0 0 0 129131 1 0 0 0 0 129195 1 1 0 0 0 130132 1 0 0 0 0 130196 1 1 0 0 0 131143 1 0 0 0 0 131185 1 1 0 0 0 132144 1 0 0 0 0 132186 1 1 0 0 0 133167 2 0 0 0 0 133187 1 0 0 0 0 134168 2 0 0 0 0 134188 1 0 0 0 0 135171 1 0 0 0 0 135193 1 1 0 0 0 136179 1 0 0 0 0 136195 1 1 0 0 0 137180 1 0 0 0 0 137196 1 1 0 0 0 138172 1 0 0 0 0 138191 1 6 0 0 0 139169 1 0 0 0 0 139177 1 1 0 0 0 140170 1 6 0 0 0 140178 1 0 0 0 0 141173 1 0 0 0 0 141192 1 6 0 0 0 142174 1 6 0 0 0 142194 1 0 0 0 0 143175 1 0 0 0 0 143189 1 6 0 0 0 144176 1 0 0 0 0 144190 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	2793.55
Volume:	2802.853
LogP:	16.379
LogD:	6.299
LogS:	-4.493
# Rotatable Bonds:	78
TPSA:	718.68
# H-Bond Aceptor:	52
# H-Bond Donor:	16
# Rings:	13
# Heavy Atoms:	52

MedChem Properties

QED Drug-Likeness Score:	0.013
Synthetic Accessibility Score:	9.358
Fsp3:	0.833
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	2
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.118
MDCK Permeability:	0.0001913924206746742
Pgp-inhibitor:	0.996
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	0.986
20% Bioavailability (F20%):	0.0
30% Bioavailability (F30%):	0.02

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0
Plasma Protein Binding (PPB):	111.97650146484375%
Volume Distribution (VD):	-0.377
Pgp-substrate:	1.8175803422927856%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.049
CYP2C19-inhibitor:	0.007
CYP2C19-substrate:	0.021
CYP2C9-inhibitor:	0.01
CYP2C9-substrate:	0.002
CYP2D6-inhibitor:	0.192
CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.298
CYP3A4-substrate:	0.002

ADMET: Excretion

Clearance (CL):	-1.394
Half-life (T1/2):	0.002

ADMET: Toxicity

hERG Blockers:	0.879
Human Hepatotoxicity (H-HT):	0.981
Drug-inuced Liver Injury (DILI):	0.93
AMES Toxicity:	0.066
Rat Oral Acute Toxicity:	0.802
Maximum Recommended Daily Dose:	0.0
Skin Sensitization:	0.984
Carcinogencity:	0.03
Eye Corrosion:	0.003
Eye Irritation:	0.001
Respiratory Toxicity:	0.02

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC147032

Natural Product ID:	NPC147032
*Common Name:**	Purgin I
IUPAC Name:	n.a.
Synonyms:	Purgin I
Standard InCHIKey:	FQYZTZXSIFWAPT-NMRWSHIASA-N
Standard InCHI:	InChI=1S/C144H232O52/c1-17-23-27-29-31-33-39-45-61-73-99(149)185-131-129(195-136-111(161)106(156)105(155)95(79-145)179-136)121(191-138-116(166)124(120(88(14)172-138)188-134(168)82(8)22-6)182-101(151)77-75-91-63-53-49-54-64-91)89(15)175-143(131)189-117-85(11)171-135(112(162)109(117)159)193-125-107(157)103(153)83(9)169-139(125)177-93(67-51-25-19-3)69-57-43-37-35-41-47-59-71-97(147)181-123-96(80-146)180-137(113(163)110(123)160)196-130-122(192-141-127(184-102(152)78-76-92-65-55-50-56-66-92)114(164)118(86(12)173-141)187-133(167)81(7)21-5)90(16)176-144(132(130)186-100(150)74-62-46-40-34-32-30-28-24-18-2)190-119-87(13)174-142-128(115(119)165)183-98(148)72-60-48-42-36-38-44-58-70-94(68-52-26-20-4)178-140-126(194-142)108(158)104(154)84(10)170-140/h49-50,53-56,63-66,75-78,81-90,93-96,103-132,135-146,153-166H,17-48,51-52,57-62,67-74,79-80H2,1-16H3/b77-75+,78-76+/t81-,82-,83+,84+,85-,86-,87-,88-,89-,90-,93-,94-,95+,96+,103-,104-,105+,106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116+,117-,118-,119-,120-,121-,122-,123+,124-,125+,126+,127+,128+,129+,130+,131+,132+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-/m0/s1
SMILES:	CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@H](C)O[C@H]1O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@H]([C@H]([C@@H](C)O[C@H]1O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H]([C@H](C)O[C@H]([C@@H]1OC(=O)CCCCCCCCCCC)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1O)OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)O)O2)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)[C@@H](C)CC)O)OC(=O)/C=C/c1ccccc1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)[C@@H](C)CC)OC(=O)/C=C/c1ccccc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL2336642
PubChem CID:	53355581
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0003918] Saccharolipids

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO19106	Ipomoea purga	Species	Convolvulaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[21446661]
NPO19106	Ipomoea purga	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23273047]
NPO19106	Ipomoea purga	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	2
Others	3

Activity Type	# Activity
Cell Line	3
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	25.0	ug.mL-1	PMID[466164]
NPT83	Cell Line	MCF7	Homo sapiens	FC	=	2.9	n.a.	PMID[466164]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	FC	=	4.7	n.a.	PMID[466164]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	FC	=	3.8	n.a.	PMID[466164]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC147032 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	273
0.1-0.2	987
0.2-0.3	2380
0.3-0.4	6437
0.4-0.5	12303
0.5-0.6	14848
0.6-0.7	4754
0.7-0.8	651
0.8-0.85	36
0.85-0.9	10
0.9-0.95	1
0.95-1	17

Similarity Score	Similarity Level	Natural Product ID
0.9669	High Similarity	NPC63404
0.9669	High Similarity	NPC35338
0.9669	High Similarity	NPC10883
0.9669	High Similarity	NPC124878
0.9669	High Similarity	NPC290276
0.9669	High Similarity	NPC198918
0.9669	High Similarity	NPC204214
0.9669	High Similarity	NPC10121
0.9669	High Similarity	NPC231888
0.9669	High Similarity	NPC92283
0.9587	High Similarity	NPC77651
0.9587	High Similarity	NPC28069
0.9512	High Similarity	NPC471024
0.9504	High Similarity	NPC162925
0.9504	High Similarity	NPC87153
0.9431	High Similarity	NPC471025
0.904	High Similarity	NPC471026
0.8871	High Similarity	NPC140561
0.8871	High Similarity	NPC141970
0.8672	High Similarity	NPC231627
0.8613	High Similarity	NPC40085
0.8613	High Similarity	NPC264270
0.8605	High Similarity	NPC226101
0.8605	High Similarity	NPC237182
0.8548	High Similarity	NPC476096
0.854	High Similarity	NPC111466
0.8397	Intermediate Similarity	NPC11025
0.8347	Intermediate Similarity	NPC470825
0.8295	Intermediate Similarity	NPC244454
0.8244	Intermediate Similarity	NPC148026
0.8217	Intermediate Similarity	NPC473881
0.8201	Intermediate Similarity	NPC284957
0.8195	Intermediate Similarity	NPC319995
0.8195	Intermediate Similarity	NPC289415
0.8168	Intermediate Similarity	NPC114096
0.8154	Intermediate Similarity	NPC57607
0.8099	Intermediate Similarity	NPC184633
0.8065	Intermediate Similarity	NPC474641
0.8	Intermediate Similarity	NPC473755
0.8	Intermediate Similarity	NPC475513
0.7926	Intermediate Similarity	NPC17567
0.791	Intermediate Similarity	NPC301857
0.7899	Intermediate Similarity	NPC263829
0.7883	Intermediate Similarity	NPC470143
0.7883	Intermediate Similarity	NPC322503
0.7857	Intermediate Similarity	NPC29607
0.7852	Intermediate Similarity	NPC477467
0.7823	Intermediate Similarity	NPC43584
0.7808	Intermediate Similarity	NPC329657
0.7786	Intermediate Similarity	NPC101686
0.7786	Intermediate Similarity	NPC469364
0.7786	Intermediate Similarity	NPC65262
0.7785	Intermediate Similarity	NPC477474
0.7785	Intermediate Similarity	NPC477472
0.7785	Intermediate Similarity	NPC477470
0.7763	Intermediate Similarity	NPC473797
0.7763	Intermediate Similarity	NPC473641
0.7763	Intermediate Similarity	NPC475300
0.7763	Intermediate Similarity	NPC475437
0.7763	Intermediate Similarity	NPC475505
0.7763	Intermediate Similarity	NPC475464
0.7754	Intermediate Similarity	NPC38420
0.7754	Intermediate Similarity	NPC136608
0.774	Intermediate Similarity	NPC70236
0.774	Intermediate Similarity	NPC475447
0.774	Intermediate Similarity	NPC475218
0.774	Intermediate Similarity	NPC476092
0.7733	Intermediate Similarity	NPC476784
0.7733	Intermediate Similarity	NPC477736
0.771	Intermediate Similarity	NPC229600
0.7703	Intermediate Similarity	NPC69425
0.7697	Intermediate Similarity	NPC475536
0.7697	Intermediate Similarity	NPC165234
0.7692	Intermediate Similarity	NPC469623
0.7692	Intermediate Similarity	NPC148080
0.7686	Intermediate Similarity	NPC469527
0.7671	Intermediate Similarity	NPC474564
0.7669	Intermediate Similarity	NPC138798
0.7667	Intermediate Similarity	NPC477735
0.7664	Intermediate Similarity	NPC305162
0.766	Intermediate Similarity	NPC475195
0.7639	Intermediate Similarity	NPC293154
0.7613	Intermediate Similarity	NPC475531
0.7613	Intermediate Similarity	NPC475198
0.7613	Intermediate Similarity	NPC475175
0.7612	Intermediate Similarity	NPC145287
0.7609	Intermediate Similarity	NPC235294
0.7609	Intermediate Similarity	NPC46137
0.7591	Intermediate Similarity	NPC473443
0.7586	Intermediate Similarity	NPC64195
0.7571	Intermediate Similarity	NPC169398
0.7566	Intermediate Similarity	NPC477623
0.7561	Intermediate Similarity	NPC315070
0.7548	Intermediate Similarity	NPC473468
0.7548	Intermediate Similarity	NPC473557
0.7548	Intermediate Similarity	NPC475567
0.754	Intermediate Similarity	NPC30563
0.7533	Intermediate Similarity	NPC469398
0.7533	Intermediate Similarity	NPC106818
0.7521	Intermediate Similarity	NPC475157
0.7521	Intermediate Similarity	NPC57586
0.7521	Intermediate Similarity	NPC2313
0.7521	Intermediate Similarity	NPC471637
0.7521	Intermediate Similarity	NPC154132
0.7521	Intermediate Similarity	NPC475655
0.7518	Intermediate Similarity	NPC225103
0.7517	Intermediate Similarity	NPC298257
0.7517	Intermediate Similarity	NPC476378
0.7517	Intermediate Similarity	NPC175214
0.7517	Intermediate Similarity	NPC205864
0.7517	Intermediate Similarity	NPC476384
0.7517	Intermediate Similarity	NPC476381
0.7517	Intermediate Similarity	NPC76406
0.7517	Intermediate Similarity	NPC476375
0.7517	Intermediate Similarity	NPC476397
0.7517	Intermediate Similarity	NPC476380
0.7517	Intermediate Similarity	NPC96795
0.7517	Intermediate Similarity	NPC264632
0.7517	Intermediate Similarity	NPC247032
0.7517	Intermediate Similarity	NPC469367
0.7517	Intermediate Similarity	NPC119537
0.7517	Intermediate Similarity	NPC112
0.7517	Intermediate Similarity	NPC269141
0.75	Intermediate Similarity	NPC23677
0.75	Intermediate Similarity	NPC267733
0.75	Intermediate Similarity	NPC276047
0.7484	Intermediate Similarity	NPC476113
0.7483	Intermediate Similarity	NPC212808
0.7483	Intermediate Similarity	NPC87403
0.7482	Intermediate Similarity	NPC225384
0.7482	Intermediate Similarity	NPC246869
0.7482	Intermediate Similarity	NPC80599
0.7482	Intermediate Similarity	NPC138777
0.7466	Intermediate Similarity	NPC471028
0.7466	Intermediate Similarity	NPC202391
0.7466	Intermediate Similarity	NPC296659
0.7465	Intermediate Similarity	NPC471345
0.7464	Intermediate Similarity	NPC472388
0.7464	Intermediate Similarity	NPC27712
0.746	Intermediate Similarity	NPC276061
0.746	Intermediate Similarity	NPC474148
0.7445	Intermediate Similarity	NPC230331
0.7445	Intermediate Similarity	NPC106677
0.7426	Intermediate Similarity	NPC470816
0.7419	Intermediate Similarity	NPC329960
0.7419	Intermediate Similarity	NPC150893
0.7419	Intermediate Similarity	NPC295408
0.7413	Intermediate Similarity	NPC476376
0.741	Intermediate Similarity	NPC475478
0.7405	Intermediate Similarity	NPC477473
0.7405	Intermediate Similarity	NPC477466
0.7405	Intermediate Similarity	NPC477469
0.7405	Intermediate Similarity	NPC477471
0.7388	Intermediate Similarity	NPC475328
0.7383	Intermediate Similarity	NPC469448
0.7379	Intermediate Similarity	NPC47471
0.7379	Intermediate Similarity	NPC476377
0.7372	Intermediate Similarity	NPC190849
0.7372	Intermediate Similarity	NPC171007
0.7365	Intermediate Similarity	NPC229505
0.7361	Intermediate Similarity	NPC62800
0.7361	Intermediate Similarity	NPC324262
0.7357	Intermediate Similarity	NPC209851
0.7353	Intermediate Similarity	NPC317163
0.7343	Intermediate Similarity	NPC472132
0.7333	Intermediate Similarity	NPC469415
0.7329	Intermediate Similarity	NPC100925
0.7329	Intermediate Similarity	NPC13989
0.7329	Intermediate Similarity	NPC469777
0.7329	Intermediate Similarity	NPC32723
0.7329	Intermediate Similarity	NPC469775
0.7329	Intermediate Similarity	NPC295941
0.7329	Intermediate Similarity	NPC222433
0.7329	Intermediate Similarity	NPC469773
0.7329	Intermediate Similarity	NPC469772
0.7329	Intermediate Similarity	NPC469774
0.7329	Intermediate Similarity	NPC469776
0.7329	Intermediate Similarity	NPC469778
0.7329	Intermediate Similarity	NPC135334
0.7329	Intermediate Similarity	NPC265648
0.7319	Intermediate Similarity	NPC175333
0.7319	Intermediate Similarity	NPC45224
0.7319	Intermediate Similarity	NPC471882
0.7319	Intermediate Similarity	NPC103533
0.7319	Intermediate Similarity	NPC156692
0.7319	Intermediate Similarity	NPC35288
0.7319	Intermediate Similarity	NPC173150
0.7319	Intermediate Similarity	NPC288416
0.7319	Intermediate Similarity	NPC471881
0.7311	Intermediate Similarity	NPC44682
0.7311	Intermediate Similarity	NPC477348
0.7311	Intermediate Similarity	NPC163409
0.7311	Intermediate Similarity	NPC238264
0.7311	Intermediate Similarity	NPC477345
0.731	Intermediate Similarity	NPC473799
0.731	Intermediate Similarity	NPC475530
0.7305	Intermediate Similarity	NPC159811
0.7303	Intermediate Similarity	NPC5115
0.7303	Intermediate Similarity	NPC469422
0.7296	Intermediate Similarity	NPC477488

Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC147032 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	228
0.1-0.2	696
0.2-0.3	1575
0.3-0.4	3325
0.4-0.5	2408
0.5-0.6	809
0.6-0.7	101
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.781	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD7266	Discontinued
0.7037	Intermediate Similarity	NPD8517	Approved
0.7037	Intermediate Similarity	NPD8516	Approved
0.7037	Intermediate Similarity	NPD8515	Approved
0.7	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD8455	Phase 2
0.6984	Remote Similarity	NPD6647	Phase 2
0.6912	Remote Similarity	NPD8513	Phase 3
0.68	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD6686	Approved
0.6746	Remote Similarity	NPD7798	Approved
0.6744	Remote Similarity	NPD5048	Discontinued
0.6692	Remote Similarity	NPD969	Suspended
0.6692	Remote Similarity	NPD6685	Approved
0.6686	Remote Similarity	NPD8312	Approved
0.6686	Remote Similarity	NPD8313	Approved
0.6667	Remote Similarity	NPD5909	Discontinued
0.6667	Remote Similarity	NPD2067	Discontinued
0.6627	Remote Similarity	NPD7799	Discontinued
0.6619	Remote Similarity	NPD5125	Phase 3
0.6619	Remote Similarity	NPD5126	Approved
0.6613	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD6010	Discontinued
0.6544	Remote Similarity	NPD2629	Approved
0.6528	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6504	Remote Similarity	NPD6698	Approved
0.6504	Remote Similarity	NPD46	Approved
0.6488	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD7685	Pre-registration
0.6462	Remote Similarity	NPD5765	Approved
0.6462	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6454	Remote Similarity	NPD7829	Approved
0.6454	Remote Similarity	NPD7830	Approved
0.645	Remote Similarity	NPD7472	Approved
0.645	Remote Similarity	NPD7074	Phase 3
0.6444	Remote Similarity	NPD6912	Phase 3
0.6442	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD7808	Phase 3
0.6429	Remote Similarity	NPD7228	Approved
0.6391	Remote Similarity	NPD7054	Approved
0.6387	Remote Similarity	NPD6190	Approved
0.6374	Remote Similarity	NPD7240	Approved
0.6374	Remote Similarity	NPD8368	Discontinued
0.6374	Remote Similarity	NPD7251	Discontinued
0.6371	Remote Similarity	NPD7838	Discovery
0.637	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD7097	Phase 1
0.6343	Remote Similarity	NPD2182	Approved
0.6323	Remote Similarity	NPD8166	Discontinued
0.6316	Remote Similarity	NPD6797	Phase 2
0.6312	Remote Similarity	NPD7503	Approved
0.6294	Remote Similarity	NPD1091	Approved
0.6279	Remote Similarity	NPD9495	Approved
0.6277	Remote Similarity	NPD7094	Approved
0.6277	Remote Similarity	NPD8133	Approved
0.6277	Remote Similarity	NPD6858	Approved
0.6264	Remote Similarity	NPD8407	Phase 2
0.625	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.625	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6637	Approved
0.6242	Remote Similarity	NPD7236	Approved
0.6236	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6231	Remote Similarity	NPD2066	Phase 3
0.6224	Remote Similarity	NPD8328	Phase 3
0.6222	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6218	Remote Similarity	NPD4628	Phase 3
0.62	Remote Similarity	NPD6233	Phase 2
0.6193	Remote Similarity	NPD8150	Discontinued
0.619	Remote Similarity	NPD7983	Approved
0.6188	Remote Similarity	NPD5403	Approved
0.6187	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6164	Remote Similarity	NPD5401	Approved
0.616	Remote Similarity	NPD689	Discontinued
0.616	Remote Similarity	NPD5347	Phase 2
0.616	Remote Similarity	NPD5346	Phase 2
0.6149	Remote Similarity	NPD1653	Approved
0.6149	Remote Similarity	NPD7239	Suspended
0.6143	Remote Similarity	NPD4198	Discontinued
0.6136	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD8320	Phase 1
0.6129	Remote Similarity	NPD8319	Approved
0.6129	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6127	Remote Similarity	NPD8294	Approved
0.6127	Remote Similarity	NPD9545	Approved
0.6127	Remote Similarity	NPD8377	Approved
0.6111	Remote Similarity	NPD3673	Approved
0.6111	Remote Similarity	NPD7458	Discontinued
0.6111	Remote Similarity	NPD3672	Approved
0.6107	Remote Similarity	NPD1238	Approved
0.6107	Remote Similarity	NPD2613	Approved
0.6103	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6102	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6101	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6099	Remote Similarity	NPD694	Clinical (unspecified phase)
0.6098	Remote Similarity	NPD37	Approved
0.6096	Remote Similarity	NPD8448	Approved
0.6096	Remote Similarity	NPD8074	Phase 3
0.6092	Remote Similarity	NPD6559	Discontinued
0.6084	Remote Similarity	NPD8335	Approved
0.6084	Remote Similarity	NPD8378	Approved
0.6084	Remote Similarity	NPD8444	Approved
0.6084	Remote Similarity	NPD4967	Phase 2
0.6084	Remote Similarity	NPD8380	Approved
0.6084	Remote Similarity	NPD8296	Approved
0.6084	Remote Similarity	NPD4966	Approved
0.6084	Remote Similarity	NPD4965	Approved
0.6084	Remote Similarity	NPD8379	Approved
0.6081	Remote Similarity	NPD8390	Approved
0.6081	Remote Similarity	NPD8392	Approved
0.6081	Remote Similarity	NPD8391	Approved
0.6076	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6074	Remote Similarity	NPD6412	Phase 2
0.6074	Remote Similarity	NPD4380	Phase 2
0.6069	Remote Similarity	NPD4806	Approved
0.6069	Remote Similarity	NPD4807	Approved
0.6061	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6057	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD5121	Approved
0.6053	Remote Similarity	NPD5119	Approved
0.6053	Remote Similarity	NPD5120	Approved
0.6048	Remote Similarity	NPD7075	Discontinued
0.6045	Remote Similarity	NPD164	Approved
0.6042	Remote Similarity	NPD5306	Approved
0.6042	Remote Similarity	NPD5305	Approved
0.6036	Remote Similarity	NPD8127	Discontinued
0.6034	Remote Similarity	NPD8360	Approved
0.6034	Remote Similarity	NPD8435	Approved
0.6034	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6034	Remote Similarity	NPD8361	Approved
0.6034	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6031	Remote Similarity	NPD5926	Approved
0.6027	Remote Similarity	NPD8451	Approved
0.6027	Remote Similarity	NPD7507	Approved
0.6026	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6026	Remote Similarity	NPD6798	Discontinued
0.6024	Remote Similarity	NPD5402	Approved
0.6014	Remote Similarity	NPD2160	Approved
0.6014	Remote Similarity	NPD2628	Approved
0.6014	Remote Similarity	NPD2159	Approved
0.6014	Remote Similarity	NPD7741	Discontinued
0.6014	Remote Similarity	NPD2626	Approved
0.6014	Remote Similarity	NPD2625	Approved
0.6014	Remote Similarity	NPD2627	Approved
0.6013	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6013	Remote Similarity	NPD6355	Discontinued
0.6013	Remote Similarity	NPD2575	Approved
0.6013	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6012	Remote Similarity	NPD6234	Discontinued
0.6	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6	Remote Similarity	NPD1282	Approved
0.6	Remote Similarity	NPD4793	Discontinued
0.5988	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.5987	Remote Similarity	NPD2573	Approved
0.5987	Remote Similarity	NPD3614	Approved
0.5987	Remote Similarity	NPD3087	Approved
0.5987	Remote Similarity	NPD3616	Approved
0.5987	Remote Similarity	NPD3088	Approved
0.5987	Remote Similarity	NPD4746	Phase 3
0.5987	Remote Similarity	NPD3089	Approved
0.5987	Remote Similarity	NPD7961	Discontinued
0.5987	Remote Similarity	NPD2566	Approved
0.5987	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.5987	Remote Similarity	NPD2570	Approved
0.5987	Remote Similarity	NPD2571	Approved
0.5987	Remote Similarity	NPD3615	Approved
0.5987	Remote Similarity	NPD4745	Approved
0.5987	Remote Similarity	NPD3090	Approved
0.5987	Remote Similarity	NPD2574	Discontinued
0.5986	Remote Similarity	NPD7641	Discontinued
0.5978	Remote Similarity	NPD7699	Phase 2
0.5978	Remote Similarity	NPD7700	Phase 2
0.5976	Remote Similarity	NPD8417	Discontinued
0.5974	Remote Similarity	NPD6653	Approved
0.5972	Remote Similarity	NPD8033	Approved
0.597	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.597	Remote Similarity	NPD1930	Approved
0.597	Remote Similarity	NPD1929	Approved
0.596	Remote Similarity	NPD7008	Discontinued
0.5954	Remote Similarity	NPD3818	Discontinued
0.5954	Remote Similarity	NPD3751	Discontinued
0.5949	Remote Similarity	NPD1652	Phase 2
0.5941	Remote Similarity	NPD7199	Phase 2
0.5926	Remote Similarity	NPD1237	Approved
0.5924	Remote Similarity	NPD6002	Phase 3
0.5924	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.5924	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.5924	Remote Similarity	NPD6005	Phase 3
0.5924	Remote Similarity	NPD6004	Phase 3
0.5922	Remote Similarity	NPD8434	Phase 2
0.5914	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD230	Phase 1
0.5909	Remote Similarity	NPD5124	Phase 1
0.5909	Remote Similarity	NPD1933	Approved
0.5909	Remote Similarity	NPD4686	Approved
0.5909	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD4684	Phase 3

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data