NPASS Compound

Natural Product: NPC604252

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 376384 0 0 0 0 0 0 0 0999 V2000 2.7888 10.2141 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 9.9980 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7097 11.3754 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 9.4496 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 8.0904 1.0382 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0057 7.1160 0.2491 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1162 6.3926 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4163 6.6293 1.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 5.4359 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 4.9333 0.5396 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0051 5.8249 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6994 7.0288 0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3246 5.5427 1.6604 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2519 6.4691 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6315 6.5493 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4578 7.4061 0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2765 6.0151 2.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7497 4.1893 1.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4408 3.4176 2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6026 4.0268 3.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9951 2.0719 2.2786 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4806 2.2703 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4280 2.9060 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8123 3.1356 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6187 1.9721 -0.3063 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1655 1.2211 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6354 1.8936 1.7852 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2239 -0.1881 0.7757 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3456 1.1485 1.4173 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7189 -0.2141 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7207 -0.4451 2.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0912 -1.2722 0.5186 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3317 -0.8102 -0.9463 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8333 -0.7702 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8397 -1.7634 -1.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 -1.4915 0.7518 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1105 -2.7375 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9326 -3.4669 -0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7884 -3.2686 0.7126 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8378 -3.0840 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 -4.0889 -1.8443 S 0 0 0 0 0 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-0.0784 -10.4307 -7.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 -9.7282 -6.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 -10.5695 -5.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 -7.8647 -7.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -6.4438 -4.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 -7.9064 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 -8.1370 -3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -5.6225 -3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 -3.8280 -3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -3.6675 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5905 -3.1396 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4329 -5.1217 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3915 -5.0308 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5947 -4.0467 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9551 -2.7011 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4519 -4.3543 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8963 -2.6495 -3.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4311 -3.5423 -4.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2803 -2.2182 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3493 -2.1045 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3864 -2.2771 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8185 -2.5930 3.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5456 -4.2010 3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 -4.4259 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3270 -3.2853 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4374 -2.1334 4.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 -1.8220 3.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2282 -0.0561 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4074 1.9875 3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 -0.0258 4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 0.0744 5.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 1.3441 5.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6414 3.1261 3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4287 2.0338 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 2.6348 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1279 1.8263 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8382 0.3541 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2906 5.4181 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4362 5.2126 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6925 7.3842 -3.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7935 7.2508 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 10.8790 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 9.8316 -3.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 10.3568 -4.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 11.9729 -4.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 11.4995 -3.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 12.0259 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 12.7388 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 11.9077 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 8.5917 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 7.4590 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 9.3100 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 8.2402 3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 11.1320 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 10.3997 3.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 9.9628 2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 10.9063 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8848 6.9947 -3.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4085 8.0053 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0415 7.2261 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2615 4.5869 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9278 3.9521 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9251 1.7682 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4372 1.9551 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7989 3.9742 -2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1891 3.3797 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5354 0.0072 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5634 1.4278 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8669 1.8211 2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3453 2.7956 4.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5489 2.0072 3.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1760 1.5322 5.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1253 0.2581 4.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0216 1.4909 6.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5649 -0.8658 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -0.2599 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 -0.5705 -3.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 -0.4335 -4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 1.7732 -5.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 0.5770 -7.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4705 2.3045 -7.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3008 2.0320 -9.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 0.6202 -8.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 1.6361 -9.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 0.0219 -10.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 -1.0477 -9.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 -2.5932 -10.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 -4.1522 -9.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 -2.1159 -11.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 -2.8226 -11.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -3.7077 -12.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -4.4870 -11.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -4.1328 -7.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -4.6860 -8.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 -7.0176 -8.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 -6.4401 -9.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7725 -9.2366 -8.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2504 -9.1359 -9.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 -5.8744 -6.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 -5.2729 5.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -4.4563 7.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 -7.1084 6.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 -6.8419 8.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1415 -7.4423 7.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -6.1131 8.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -3.5905 7.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 -4.5337 9.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 -5.7951 10.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -1.9903 10.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -1.0078 11.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -2.0242 12.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9023 -4.0524 12.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0735 -6.1715 11.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8551 -6.1540 10.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 -6.2037 5.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 -7.4416 6.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0739 -7.9420 3.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 -8.8939 5.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 -6.9505 3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8113 -8.2548 4.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 -6.8133 6.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1454 -5.5708 4.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 -2.8371 4.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4490 -2.1696 4.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -2.5420 6.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 -2.2898 7.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 -3.9633 6.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7408 -4.9950 5.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3834 -4.5899 4.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9502 -3.7237 5.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 -1.8308 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 13 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 3 26 28 1 0 21 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 32 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 48 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 2 0 61 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 63 67 1 0 67 68 1 0 68 69 2 0 68 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 2 0 77 79 1 0 79 80 1 0 80 81 1 0 80 82 1 0 79 83 1 0 83 84 1 0 84 85 2 0 84 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 2 0 93 95 1 0 95 96 1 0 96 97 1 0 96 98 1 0 95 99 1 0 99100 1 0 100101 2 0 100102 1 0 102103 1 0 103104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 2 0 91109 1 0 109110 2 0 109111 1 0 111112 1 0 112113 1 0 113114 2 0 113115 1 0 115116 1 0 116117 1 0 117118 1 0 118119 1 0 119120 2 0 119121 1 0 116122 1 0 122123 2 0 122124 1 0 124125 1 0 125126 1 0 126127 1 0 126128 1 0 125129 1 0 129130 2 0 129131 1 0 86132 1 0 132133 1 0 133134 2 0 133135 1 0 135136 1 0 136137 1 0 137138 2 0 137139 1 0 139140 1 0 140141 1 0 141142 1 0 142143 1 0 143144 1 0 144145 2 0 144146 1 0 146147 1 0 147148 1 0 147149 1 0 146150 1 0 150151 1 0 151152 2 0 151153 1 0 153154 1 0 154155 1 0 155156 1 0 155157 2 0 153158 1 0 158159 1 0 159160 2 0 75161 1 0 161162 2 0 161163 1 0 163164 1 0 164165 1 0 165166 1 0 164167 1 0 167168 2 0 167169 1 0 169170 1 0 170171 1 0 171172 1 0 172173 2 0 173174 1 0 174175 1 0 175176 2 0 176177 1 0 177178 2 0 178179 1 0 179180 2 0 170181 1 0 181182 2 0 181183 1 0 183184 1 0 184185 1 0 185186 1 0 186187 1 0 187188 1 0 188189 2 0 188190 1 0 190191 1 0 191192 1 0 192193 1 0 192194 1 0 191195 1 0 195196 2 0 195197 1 0 107 5 1 0 143139 1 0 180172 1 0 187183 1 0 197 39 1 0 159 44 1 0 180175 1 0 131 70 1 0 106102 1 0 1198 1 0 1199 1 0 1200 1 0 2201 1 0 3202 1 0 3203 1 0 3204 1 0 4205 1 0 4206 1 0 5207 1 1 6208 1 0 9209 1 0 9210 1 0 10211 1 0 13212 1 1 14213 1 0 14214 1 0 16215 1 0 16216 1 0 18217 1 0 21218 1 1 22219 1 0 22220 1 0 23221 1 0 23222 1 0 24223 1 0 24224 1 0 25225 1 0 27226 1 0 28227 1 0 28228 1 0 29229 1 0 32230 1 6 33231 1 6 34232 1 0 34233 1 0 34234 1 0 35235 1 0 36236 1 0 39237 1 1 40238 1 0 40239 1 0 43240 1 0 43241 1 0 44242 1 1 45243 1 0 48244 1 1 49245 1 6 50246 1 0 50247 1 0 50248 1 0 51249 1 0 52250 1 0 55251 1 0 55252 1 0 56253 1 0 59254 1 0 59255 1 0 60256 1 0 63257 1 1 64258 1 0 65259 1 0 65260 1 0 65261 1 0 66262 1 0 66263 1 0 66264 1 0 67265 1 0 70266 1 1 71267 1 0 71268 1 0 74269 1 0 74270 1 0 75271 1 1 76272 1 0 79273 1 6 80274 1 1 81275 1 0 81276 1 0 81277 1 0 82278 1 0 83279 1 0 86280 1 6 87281 1 0 87282 1 0 90283 1 0 90284 1 0 91285 1 6 92286 1 0 95287 1 1 96288 1 0 97289 1 0 97290 1 0 97291 1 0 98292 1 0 98293 1 0 98294 1 0 99295 1 0 102296 1 6 103297 1 0 103298 1 0 104299 1 0 104300 1 0 105301 1 0 105302 1 0 111303 1 0 112304 1 0 112305 1 0 115306 1 0 116307 1 1 117308 1 0 117309 1 0 118310 1 0 118311 1 0 121312 1 0 124313 1 0 125314 1 6 126315 1 6 127316 1 0 127317 1 0 127318 1 0 128319 1 0 131320 1 0 132321 1 0 135322 1 0 135323 1 0 136324 1 0 139325 1 1 140326 1 0 140327 1 0 141328 1 0 141329 1 0 142330 1 0 142331 1 0 146332 1 6 147333 1 1 148334 1 0 148335 1 0 148336 1 0 149337 1 0 150338 1 0 153339 1 1 154340 1 0 154341 1 0 156342 1 0 156343 1 0 158344 1 0 163345 1 0 164346 1 1 165347 1 0 165348 1 0 166349 1 0 169350 1 0 170351 1 6 171352 1 0 171353 1 0 173354 1 0 174355 1 0 176356 1 0 177357 1 0 178358 1 0 179359 1 0 184360 1 0 184361 1 0 185362 1 0 185363 1 0 186364 1 0 186365 1 0 187366 1 1 190367 1 0 191368 1 6 192369 1 0 193370 1 0 193371 1 0 193372 1 0 194373 1 0 194374 1 0 194375 1 0 197376 1 0 M END

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference

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	Organism Name	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

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC604252 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	31634
0.1-0.2	17249
0.2-0.3	790
0.3-0.4	117
0.4-0.5	29
0.5-0.6	24
0.6-0.7	8
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC600008
1.0	High Similarity	NPC603103
0.9718	High Similarity	NPC605177
0.965	High Similarity	NPC611013
0.9167	High Similarity	NPC600634
0.8544	High Similarity	NPC610704
0.6805	Remote Similarity	NPC477630
0.6786	Remote Similarity	NPC600998
0.6786	Remote Similarity	NPC611186
0.6407	Remote Similarity	NPC609988
0.6213	Remote Similarity	NPC477631
0.6176	Remote Similarity	NPC477638
0.6012	Remote Similarity	NPC607485
0.6	Remote Similarity	NPC610952
0.5906	Remote Similarity	NPC477639
0.5843	Remote Similarity	NPC610817
0.5783	Remote Similarity	NPC477637
0.5783	Remote Similarity	NPC600735
0.5783	Remote Similarity	NPC604370
0.5739	Remote Similarity	NPC601264
0.5621	Remote Similarity	NPC478028
0.5595	Remote Similarity	NPC478029
0.5523	Remote Similarity	NPC601510
0.5444	Remote Similarity	NPC607277
0.5429	Remote Similarity	NPC609634
0.5322	Remote Similarity	NPC610870
0.5307	Remote Similarity	NPC610535
0.5291	Remote Similarity	NPC606505
0.526	Remote Similarity	NPC603072
0.5257	Remote Similarity	NPC600580
0.5257	Remote Similarity	NPC605764
0.5257	Remote Similarity	NPC605765
0.5198	Remote Similarity	NPC601582
0.5198	Remote Similarity	NPC603992
0.5198	Remote Similarity	NPC610984
0.5141	Remote Similarity	NPC610355
0.5108	Remote Similarity	NPC610649
0.5055	Remote Similarity	NPC477636

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC604252 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5361
0.1-0.2	3691
0.2-0.3	94
0.3-0.4	4
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
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
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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