NPASS Compound

Natural Product: NPC167183

Natural Product ID	NPC167183
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JLNDSXHXXHCLHZ-YRBXTQJASA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL500012
PubChem CID	10677623
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

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 154163 0 0 0 0 0 0 0 0999 V2000 14.1402 3.2534 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3350 2.0273 0.4251 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7844 0.8421 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7769 -0.2342 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3696 0.1783 -0.3108 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5865 -0.9967 0.3208 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0103 -1.0510 1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1990 -0.4877 0.1619 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3502 0.5002 -1.0065 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2586 0.0998 -2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2971 -0.5824 -1.1197 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1333 -1.2785 -1.7725 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3565 -0.2614 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 -0.5691 -2.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -1.5252 -1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 -1.7163 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 -1.2901 -0.7274 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2544 -1.3621 0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1190 -2.5934 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 -2.4649 -0.9723 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1908 -3.8209 -1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 -1.8577 -0.6093 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2294 -2.8783 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4336 -2.1771 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2146 -1.5158 -0.3562 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9109 -2.5071 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 -0.2461 0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -2.0210 -0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9869 -1.2456 -0.0456 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2271 -1.6370 -0.7977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4583 -1.4710 0.0900 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3299 -0.1418 0.8149 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0937 -0.1217 1.6401 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3559 -0.0267 3.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 0.1600 3.7272 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2585 -1.1634 1.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4577 0.1684 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 1.2634 1.0918 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6552 1.0180 1.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4621 2.2579 1.1383 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9290 3.1158 2.3084 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5059 3.4390 1.8556 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8777 4.5529 2.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6650 5.7049 2.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8143 2.2736 2.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5929 4.3007 2.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7904 2.0285 1.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5948 2.6939 0.3615 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6601 1.9290 -0.3073 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9404 2.6347 -0.5912 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1689 3.9430 0.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8192 4.6216 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1635 3.7357 1.1678 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8883 4.7720 -0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0070 1.7891 -0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2045 1.4392 -1.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0973 0.1451 0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4297 -1.1143 0.6403 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9330 -1.2853 0.5646 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2801 -2.7809 0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8256 -3.1648 -0.9603 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4393 -2.6011 -1.1609 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4254 -1.6550 -2.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1049 -1.3814 -2.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8349 -2.1461 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8982 -4.5327 -1.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6567 -2.8717 0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5486 -0.9017 1.7638 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 -2.5418 0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3862 -0.8697 -1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6217 0.3214 -1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7061 0.2003 1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1557 1.2421 0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8737 2.3419 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5510 4.2035 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5921 3.3111 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9950 3.3671 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3301 1.8366 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6946 0.4331 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1822 1.2273 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8589 -0.6319 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0200 -1.0568 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8375 -1.9141 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2566 -1.5792 2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9612 -1.6057 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1873 -0.0001 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1676 1.5225 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6302 -0.5519 -2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8656 1.0191 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 0.1052 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4593 -2.0746 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 0.7716 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 -0.2968 -3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 0.0971 -3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 -2.7980 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 -1.1191 -2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 -0.1988 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7263 -1.4250 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 -2.6722 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -3.4899 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 -4.5943 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 -3.9174 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 -3.9838 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 -1.0218 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -3.3526 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 -3.6521 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0443 -2.9775 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0660 -1.4302 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2335 -3.0467 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3588 -3.2818 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6763 -2.0299 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 0.6030 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 -0.2033 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -2.6909 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 -1.3696 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 0.5998 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 0.8179 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 0.8921 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -0.9453 3.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 0.0393 4.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 1.6592 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7964 0.4891 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1953 2.8791 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9240 2.4635 3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6065 3.7226 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8332 4.3248 3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 4.7392 2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 6.1560 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6338 4.4917 3.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0288 3.2969 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8645 0.9894 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1024 2.7535 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6802 3.8833 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2791 4.6809 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9625 5.5861 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7389 5.0818 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7650 2.3113 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6282 1.9204 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2149 -1.2351 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4091 -0.7898 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7575 -3.3856 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5191 -2.6640 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8139 -3.4851 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8216 -2.2491 -3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0390 -0.7578 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7428 -1.9489 -3.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8337 -4.7956 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9535 -2.4186 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1746 -1.3445 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3728 -3.1749 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 -1.4301 -2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6759 -0.3408 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6032 3.2351 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7850 2.5186 -1.0109 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 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 18 27 1 0 17 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 32 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 42 45 1 0 41 46 1 0 40 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 51 54 1 0 50 55 1 0 49 56 1 0 39 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 62 65 1 0 61 66 1 0 60 67 1 0 59 68 1 0 31 69 1 0 30 70 1 0 9 71 1 0 8 72 1 1 5 73 1 1 73 74 1 0 74 2 1 0 71 5 1 0 25 8 1 0 36 29 1 0 45 38 1 0 53 48 1 0 65 58 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 75 1 0 1 76 1 0 1 77 1 0 2 78 1 1 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 6 83 1 6 7 84 1 0 7 85 1 0 7 86 1 0 9 87 1 1 10 88 1 0 10 89 1 0 11 90 1 1 12 91 1 6 13 92 1 0 13 93 1 0 14 94 1 0 16 95 1 0 16 96 1 0 17 97 1 6 18 98 1 1 19 99 1 0 19100 1 0 21101 1 0 21102 1 0 21103 1 0 22104 1 1 23105 1 0 23106 1 0 24107 1 0 24108 1 0 26109 1 0 26110 1 0 26111 1 0 27112 1 0 29113 1 6 30114 1 6 31115 1 6 32116 1 6 33117 1 6 34118 1 0 34119 1 0 35120 1 0 38121 1 6 39122 1 1 40123 1 6 41124 1 1 42125 1 6 43126 1 0 43127 1 0 44128 1 0 46129 1 0 48130 1 6 49131 1 1 50132 1 6 51133 1 1 52134 1 0 52135 1 0 54136 1 0 55137 1 0 56138 1 0 58139 1 1 59140 1 6 60141 1 1 61142 1 6 62143 1 6 63144 1 0 63145 1 0 64146 1 0 66147 1 0 67148 1 0 68149 1 0 69150 1 0 70151 1 0 72152 1 0 74153 1 0 74154 1 0 M END

Standard InCHIKey	JLNDSXHXXHCLHZ-YRBXTQJASA-N
Standard InCHI	InChI=1S/C50H80O24/c1-19-7-10-49(66-17-19)20(2)50(64)31(74-49)12-24-22-6-5-21-11-27(25(54)13-47(21,3)23(22)8-9-48(24,50)4)67-44-39(63)36(60)40(30(16-53)70-44)71-46-42(73-45-38(62)35(59)33(57)28(14-51)68-45)41(34(58)29(15-52)69-46)72-43-37(61)32(56)26(55)18-65-43/h5,19-20,22-46,51-64H,6-18H2,1-4H3/t19-,20-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42-,43+,44-,45+,46+,47+,48+,49-,50-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([C@@H](C)[C@]3([C@H](C[C@H]4[C@@H]5CC=C6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O2)O)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1064.5	Volume:	996.12 ? Van der Waals volume.
Dense:	1.069	LogP:	0.317 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.06 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.665 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	54.0
TPSA:	375.52 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	14.0	Rings:	10.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.087	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.377	Fsp³:	0.96
MCE-18:	268.571 ? 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:	0.618	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:	0.331	Promiscuous compounds:	0.045

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.068	MDCK Permeability:	-4.942
Pgp-inhibitor:	0.0	Pgp-substrate:	0.952
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):	0.709
20% Bioavailability (F20%):	0.316	30% Bioavailability (F30%):	0.998
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.009	MRP1:	0.004
Plasma Protein Binding (PPB):	44.601%	Volume Distribution (VD):	-0.404
Fu:	37.441% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.048
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:	0.81	CYP3A4-substrate:	0.794
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.001
HLM stability:	0.0 ? 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):

-0.263

Half-life (T1/2):

3.506

ADMET: Toxicity

hERG Blockers:	0.003	hERG Blockers (10um):	0.003
Human Hepatotoxicity (H-HT):	0.621	Drug-induced Liver Injury (DILI):	0.962
AMES Toxicity:	0.99	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.045	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.592	Drug-induced Nephrotoxicity:	0.983
Genotoxicity:	0.054	RPMI-8226 Immunitoxicity:	0.571
A549 Cytotoxicity:	0.989	Hek293 Cytotoxicity:	0.898
BCF:	0.797 ? 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:	3.139 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.366 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.498 ? 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 NPC167183 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	24345
0.1-0.2	22204
0.2-0.3	2756
0.3-0.4	397
0.4-0.5	98
0.5-0.6	39
0.6-0.7	12
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9346	High Similarity	NPC32707
0.7768	Intermediate Similarity	NPC31896
0.7311	Intermediate Similarity	NPC210569
0.7025	Intermediate Similarity	NPC79900
0.6957	Remote Similarity	NPC197003
0.6855	Remote Similarity	NPC263359
0.6754	Remote Similarity	NPC308459
0.6587	Remote Similarity	NPC244431
0.6557	Remote Similarity	NPC190939
0.6504	Remote Similarity	NPC248202
0.6364	Remote Similarity	NPC256983
0.6299	Remote Similarity	NPC208832
0.6154	Remote Similarity	NPC124677
0.6121	Remote Similarity	NPC469347
0.6034	Remote Similarity	NPC40440
0.6	Remote Similarity	NPC115165
0.5954	Remote Similarity	NPC305771
0.5954	Remote Similarity	NPC94072
0.5954	Remote Similarity	NPC169816
0.5902	Remote Similarity	NPC473518
0.5897	Remote Similarity	NPC42482
0.584	Remote Similarity	NPC477811
0.5725	Remote Similarity	NPC15918
0.5656	Remote Similarity	NPC97700
0.5656	Remote Similarity	NPC30856
0.562	Remote Similarity	NPC274200
0.56	Remote Similarity	NPC232611
0.5492	Remote Similarity	NPC300557
0.5372	Remote Similarity	NPC473601
0.5349	Remote Similarity	NPC233433
0.5349	Remote Similarity	NPC132080
0.5328	Remote Similarity	NPC602423
0.5285	Remote Similarity	NPC469348
0.5276	Remote Similarity	NPC116756
0.5276	Remote Similarity	NPC309278
0.5224	Remote Similarity	NPC477807
0.5194	Remote Similarity	NPC218571
0.5194	Remote Similarity	NPC487615
0.5185	Remote Similarity	NPC477808
0.5164	Remote Similarity	NPC475351
0.5161	Remote Similarity	NPC477809
0.5156	Remote Similarity	NPC32361
0.5154	Remote Similarity	NPC83137
0.5128	Remote Similarity	NPC474399
0.5128	Remote Similarity	NPC86020
0.5118	Remote Similarity	NPC51520
0.5118	Remote Similarity	NPC303069
0.5116	Remote Similarity	NPC232037
0.5079	Remote Similarity	NPC156789
0.5074	Remote Similarity	NPC220836
0.5039	Remote Similarity	NPC475333
0.5039	Remote Similarity	NPC224098
0.5039	Remote Similarity	NPC208383
0.5038	Remote Similarity	NPC476112
0.5038	Remote Similarity	NPC307534

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC167183 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7780
0.1-0.2	1281
0.2-0.3	83
0.3-0.4	3
0.4-0.5	3
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