NPASS Compound

Natural Product: NPC256983

Natural Product ID	NPC256983
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	VJVXEDWJFVNCJF-FEIWAIHWSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL500203
PubChem CID	11967644
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides

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 159168 0 0 0 0 0 0 0 0999 V2000 -0.8370 -2.1744 3.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2734 -0.9654 3.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.2445 2.4017 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3308 -1.0921 1.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -0.4449 0.8000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1665 -0.9783 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 0.0555 0.6291 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8366 0.2241 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 0.3961 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 1.5384 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3057 1.8535 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0262 0.5397 -0.4739 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3448 -0.2436 0.6593 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0155 -0.7351 0.2017 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1430 -1.2087 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1136 -0.1660 1.7257 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7742 1.0146 1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 -1.8748 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2455 -1.2669 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3601 -1.7395 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0980 -0.7271 -0.3796 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4417 0.6341 -0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3396 1.5295 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7224 0.9973 -0.4493 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4834 -0.4137 0.0799 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5526 -1.2759 -0.4824 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3644 -0.3252 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5580 -0.5245 -1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5584 0.7938 -1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4306 -1.7917 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1482 -1.0271 -1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -0.6846 -0.3621 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4630 -0.6262 0.0643 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6678 0.1244 1.3451 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9718 -0.0457 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 1.1122 1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0859 1.3325 3.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 2.5665 3.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1715 2.5990 4.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7623 3.8474 5.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8095 2.8936 2.5176 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3567 2.6188 1.0610 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9683 1.1653 1.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8744 0.5566 -0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 -0.5685 -0.1628 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8944 -1.7376 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7057 -2.7838 0.2049 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9017 -4.0076 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -3.6790 1.6088 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6590 -3.0628 -0.9394 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5705 -1.8445 -1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7008 -0.6219 -1.2501 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4989 0.5167 -1.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5223 -1.9982 -2.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7871 -1.9869 -1.4409 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3691 -3.2354 -1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4536 -3.4685 -0.8696 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0586 -4.8118 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1565 -5.8389 -0.9383 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4986 -2.3813 -1.0424 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0728 -1.4065 -2.1239 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6714 -0.9179 -1.9900 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5772 0.2101 -1.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3350 -1.9671 -3.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7969 -1.7289 0.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3586 -4.2084 -0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 2.9395 0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9937 3.9781 -0.6806 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8195 5.0677 -0.3598 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0457 4.9797 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9523 5.2980 -2.4633 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5634 4.8952 -2.9321 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0845 3.6711 -2.1308 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8210 3.3669 -2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6696 4.4732 -4.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1254 6.6741 -2.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1846 4.2001 2.6969 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -1.9500 0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 0.2084 -1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -2.5366 3.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 -1.2116 4.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 -0.3115 4.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 0.6433 2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 0.6606 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 1.0445 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 -0.7205 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 1.0327 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 2.3298 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7141 2.3569 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4706 2.5214 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7956 -0.0360 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1497 0.5314 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 -1.4251 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5845 -2.1185 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -0.5131 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0913 1.1280 2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5159 -1.5819 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 -2.2386 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6448 -2.7365 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6162 -2.1555 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6847 -0.9299 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0506 -2.5634 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1051 -2.2537 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5435 0.8137 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2265 1.4928 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2945 2.5947 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1772 1.6403 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5570 -0.3514 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2274 -2.1501 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0208 -2.7826 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4569 -1.9850 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3938 -1.1342 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8541 -2.0915 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4877 -0.4063 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1674 -0.9293 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 -1.6873 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 -0.2058 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 1.2051 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 1.9698 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 3.3327 3.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 2.3486 5.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9634 1.8104 4.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0588 4.5334 5.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6018 2.1445 2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 3.2224 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 0.6372 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2008 -0.6382 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 -2.4279 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 -4.2140 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5134 -4.8716 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 -3.3066 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0453 -3.1755 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -1.7336 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2180 -0.7130 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9820 0.5039 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6662 -1.8475 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0853 -3.4398 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5478 -4.8541 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8675 -4.9604 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2538 -5.4941 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4269 -2.8680 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7509 -0.5138 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3034 -0.6885 -3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5055 1.0534 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2206 -1.6697 -3.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0642 -1.8567 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9722 -5.0372 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 4.3461 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5041 3.9521 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7768 5.6511 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7376 4.7623 -3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 5.7450 -2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7965 2.8726 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 4.1443 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5116 5.1958 -4.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0422 7.1910 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1724 4.2448 2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 -2.4029 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 0.0226 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 14 18 1 6 13 19 1 0 19 20 1 0 20 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 1 0 27 28 2 0 27 29 1 0 26 30 1 0 21 31 1 6 5 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 38 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 1 0 47 48 1 0 48 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 57 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 61 64 1 0 60 65 1 0 50 66 1 0 42 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 72 75 1 0 71 76 1 0 41 77 1 0 33 78 1 0 32 79 1 0 34 3 1 0 43 36 1 0 52 45 1 0 62 55 1 0 73 68 1 0 16 7 1 0 25 21 1 0 14 9 1 0 29 24 1 0 22 12 1 0 1 80 1 0 2 81 1 0 2 82 1 0 3 83 1 1 5 84 1 1 7 85 1 1 8 86 1 0 8 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 6 13 92 1 1 15 93 1 0 15 94 1 0 16 95 1 1 17 96 1 0 18 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 20102 1 0 20103 1 0 22104 1 1 23105 1 0 23106 1 0 24107 1 1 25108 1 1 26109 1 6 30110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 31115 1 0 32116 1 6 33117 1 6 34118 1 6 36119 1 6 38120 1 1 39121 1 0 39122 1 0 40123 1 0 41124 1 1 42125 1 6 43126 1 1 45127 1 1 47128 1 1 48129 1 0 48130 1 0 49131 1 0 50132 1 6 51133 1 1 52134 1 6 53135 1 0 55136 1 1 57137 1 1 58138 1 0 58139 1 0 59140 1 0 60141 1 6 61142 1 1 62143 1 6 63144 1 0 64145 1 0 65146 1 0 66147 1 0 68148 1 1 70149 1 0 70150 1 0 71151 1 6 72152 1 6 73153 1 1 74154 1 0 75155 1 0 76156 1 0 77157 1 0 78158 1 0 79159 1 0 M END

Standard InCHIKey	VJVXEDWJFVNCJF-FEIWAIHWSA-N
Standard InCHI	InChI=1S/C51H80O28/c1-16-29-24(70-44(16)68)9-20-18-5-4-17-8-23(21(56)10-51(17,3)19(18)6-7-50(20,29)2)71-46-38(66)35(63)40(28(14-55)75-46)76-49-43(42(33(61)27(13-54)74-49)78-45-36(64)30(58)22(57)15-69-45)79-48-39(67)41(32(60)26(12-53)73-48)77-47-37(65)34(62)31(59)25(11-52)72-47/h4,16,18-43,45-49,52-67H,5-15H2,1-3H3/t16-,18+,19-,20-,21+,22+,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,43+,45-,46+,47-,48-,49-,50-,51-/m0/s1
SMILES	OC[C@H]1O[C@@H](O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H](C(=O)O3)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1140.48	Volume:	1045.941 ? Van der Waals volume.
Dense:	1.09	LogP:	-0.729 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.2 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.663 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	55.0
TPSA:	442.28 ? Topological Polar Surface Area.	H-Bond Acceptor:	28.0
H-Bond Donor:	16.0	Rings:	10.0
Heavy Atoms:	28.0

MedChem Properties

QED Drug-Likeness Score:	0.057	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.093	Fsp³:	0.941
MCE-18:	197.98 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.537	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.439	Promiscuous compounds:	0.025

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.34	MDCK Permeability:	-5.094
Pgp-inhibitor:	0.0	Pgp-substrate:	0.935
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.992
20% Bioavailability (F20%):	0.179	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.003
Plasma Protein Binding (PPB):	39.938%	Volume Distribution (VD):	-0.43
Fu:	41.937% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.666	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.019
HLM stability:	0.012 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-0.687

Half-life (T1/2):

3.8

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.624	Drug-induced Liver Injury (DILI):	0.979
AMES Toxicity:	0.993	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.024	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.928	Drug-induced Nephrotoxicity:	0.992
Genotoxicity:	0.022	RPMI-8226 Immunitoxicity:	0.269
A549 Cytotoxicity:	0.988	Hek293 Cytotoxicity:	0.734
BCF:	0.407 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.043 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.437 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.49 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	leaves	n.a.	n.a.	PMID[11170659]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	leaves	n.a.	n.a.	PMID[12502329]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27323	Cestrum nocturnum	Species	Solanaceae	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	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 NPC256983 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	22146
0.1-0.2	23740
0.2-0.3	2969
0.3-0.4	835
0.4-0.5	107
0.5-0.6	46
0.6-0.7	6
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8273	Intermediate Similarity	NPC248202
0.8	Intermediate Similarity	NPC308459
0.7895	Intermediate Similarity	NPC210569
0.7692	Intermediate Similarity	NPC244431
0.7692	Intermediate Similarity	NPC263359
0.7672	Intermediate Similarity	NPC208832
0.7281	Intermediate Similarity	NPC31896
0.7241	Intermediate Similarity	NPC190939
0.7143	Intermediate Similarity	NPC79900
0.6942	Remote Similarity	NPC32707
0.6638	Remote Similarity	NPC197003
0.6364	Remote Similarity	NPC167183
0.6172	Remote Similarity	NPC305771
0.6172	Remote Similarity	NPC94072
0.6172	Remote Similarity	NPC169816
0.5938	Remote Similarity	NPC15918
0.5806	Remote Similarity	NPC84111
0.5806	Remote Similarity	NPC287483
0.5806	Remote Similarity	NPC132080
0.5806	Remote Similarity	NPC470865
0.5738	Remote Similarity	NPC470861
0.5669	Remote Similarity	NPC470866
0.5645	Remote Similarity	NPC218571
0.5645	Remote Similarity	NPC487615
0.5645	Remote Similarity	NPC92710
0.56	Remote Similarity	NPC470862
0.5574	Remote Similarity	NPC51520
0.5574	Remote Similarity	NPC115165
0.5574	Remote Similarity	NPC303069
0.5565	Remote Similarity	NPC232037
0.5556	Remote Similarity	NPC477811
0.5547	Remote Similarity	NPC470867
0.5484	Remote Similarity	NPC473518
0.5476	Remote Similarity	NPC476112
0.5476	Remote Similarity	NPC307534
0.544	Remote Similarity	NPC232611
0.5403	Remote Similarity	NPC470863
0.5379	Remote Similarity	NPC220836
0.5379	Remote Similarity	NPC273002
0.5344	Remote Similarity	NPC480556
0.5308	Remote Similarity	NPC262050
0.5276	Remote Similarity	NPC470864
0.5242	Remote Similarity	NPC97700
0.5242	Remote Similarity	NPC98018
0.5242	Remote Similarity	NPC184617
0.5242	Remote Similarity	NPC30856
0.5242	Remote Similarity	NPC284104
0.5242	Remote Similarity	NPC103616
0.5242	Remote Similarity	NPC102016
0.5242	Remote Similarity	NPC95051
0.5188	Remote Similarity	NPC477807
0.5161	Remote Similarity	NPC150057
0.5161	Remote Similarity	NPC147753
0.5152	Remote Similarity	NPC94086
0.5152	Remote Similarity	NPC473817
0.5149	Remote Similarity	NPC477808
0.5143	Remote Similarity	NPC330026
0.5118	Remote Similarity	NPC116756
0.5118	Remote Similarity	NPC309278
0.5081	Remote Similarity	NPC300557
0.5075	Remote Similarity	NPC473505

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC256983 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7394
0.1-0.2	1664
0.2-0.3	85
0.3-0.4	5
0.4-0.5	1
0.5-0.6	1
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
0.5161	Remote Similarity	NPD8450	Suspended

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