NPASS Compound

Natural Product: NPC183359

Natural Product ID	NPC183359
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	QBFOXISCLSPTBT-UHFFFAOYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	156783
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 155164 0 0 0 0 0 0 0 0999 V2000 15.6912 2.0988 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4171 1.3070 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1821 2.1058 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2233 1.1961 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1654 -0.2115 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 -0.7076 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8344 -0.1266 -1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1287 -1.0580 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3888 -1.5378 1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0665 -1.3724 1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4646 -0.2109 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9923 -0.1951 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 -1.5547 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 -1.5885 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 -0.6062 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -0.7481 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 -0.2404 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 0.4331 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 1.3342 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8178 0.6457 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 1.6004 1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2840 0.5703 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6091 -0.0325 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9102 -0.7267 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0013 -0.1679 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1498 1.2526 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 -1.2696 -1.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 -1.0213 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 -0.9169 -2.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 -0.9401 -2.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 -1.9001 -2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 -1.5517 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 -2.2405 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 -1.7603 0.3694 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 -0.4404 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1942 -0.2508 1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7607 1.0878 2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 2.0518 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1905 1.5977 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5510 2.4921 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9058 0.3042 -0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 2.5004 1.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5056 1.5111 3.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5010 -0.2431 1.4724 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 -1.2652 1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7348 -2.1959 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4923 -1.2740 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5581 -0.4779 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3717 -0.2389 2.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3418 1.2638 2.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1528 1.8496 1.9839 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3790 -0.9045 2.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8009 -1.0484 0.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6121 -0.2215 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7705 0.1768 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5981 1.1591 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9756 0.6160 -1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1739 -0.5204 -2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0171 -1.8040 -2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2666 -1.5098 -2.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9419 -0.7278 -1.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0112 1.7099 -2.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7413 1.5422 0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4515 -0.8754 0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0288 -2.0504 -1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5852 -3.1223 1.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -1.9932 -0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7833 -1.8114 -2.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 0.3415 -2.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 -1.8942 -3.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4222 -0.8467 1.6619 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4614 -0.7510 0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4434 0.1637 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6979 3.0502 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8731 2.1677 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5145 1.4520 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4454 0.9111 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5488 2.8969 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7726 2.6944 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2728 1.7412 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5988 1.1604 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0143 -1.7552 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8983 -0.2294 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5816 -0.7109 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2394 0.8874 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8591 -2.0142 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6685 -2.6330 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5199 -2.3257 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2586 -1.1001 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9071 0.7091 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7630 0.3866 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6335 -1.8580 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 -2.3131 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -2.5282 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -0.2295 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 -1.8249 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 0.5194 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 1.0960 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 -0.3253 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 1.7096 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 2.2153 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4940 2.3960 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 2.1087 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 1.0710 2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6489 1.6346 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4522 0.7530 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 -0.7943 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9009 -1.8197 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3266 -0.4528 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0238 1.9363 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0971 1.5477 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3589 1.6238 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 -0.0425 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 0.0740 -2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 -1.1799 -4.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -2.9218 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 -0.4560 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -2.1417 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 -3.3200 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 -0.0116 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 -1.0718 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 0.9257 2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2395 2.9748 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2924 1.8343 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 2.4781 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 3.4804 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 2.0007 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 3.4825 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 2.5067 3.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6250 -1.8669 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8847 -2.6237 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7210 -0.5825 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5736 0.5333 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3338 -0.5741 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1839 1.7537 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5529 1.3750 3.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2982 2.3733 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0333 0.7167 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3091 0.7400 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9976 2.0840 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0623 0.3074 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0045 -0.2946 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0555 -2.3261 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5477 -2.5339 -2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0055 -1.8512 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3835 2.3984 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4987 2.1788 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3595 -0.5760 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3153 -2.1575 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5433 -2.8802 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 -1.3715 -3.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 0.8525 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 -2.0033 -3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5486 0.5664 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4194 -0.3630 0.8097 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 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 17 27 1 0 27 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 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 38 42 1 0 37 43 1 0 36 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 48 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 58 61 1 0 57 62 1 0 56 63 1 0 55 64 1 0 47 65 1 0 46 66 1 0 32 67 1 0 31 68 1 0 30 69 1 0 29 70 1 0 9 71 1 0 5 72 1 0 72 73 1 0 73 2 1 0 71 5 1 0 25 8 1 0 67 28 1 0 25 11 1 0 41 35 1 0 52 45 1 0 61 54 1 0 22 12 1 0 20 15 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 21102 1 0 21103 1 0 21104 1 0 22105 1 0 23106 1 0 23107 1 0 24108 1 0 24109 1 0 26110 1 0 26111 1 0 26112 1 0 28113 1 0 29114 1 0 30115 1 0 31116 1 0 32117 1 0 33118 1 0 33119 1 0 35120 1 0 36121 1 0 37122 1 0 38123 1 0 39124 1 0 40125 1 0 40126 1 0 40127 1 0 42128 1 0 43129 1 0 45130 1 0 46131 1 0 47132 1 0 48133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 54138 1 0 55139 1 0 56140 1 0 57141 1 0 58142 1 0 59143 1 0 59144 1 0 60145 1 0 62146 1 0 63147 1 0 64148 1 0 65149 1 0 66150 1 0 68151 1 0 69152 1 0 70153 1 0 73154 1 0 73155 1 0 M END

Standard InCHIKey	QBFOXISCLSPTBT-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C51H82O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-45-40(61)37(58)35(56)31(70-45)19-64-48-44(38(59)33(54)22(3)66-48)72-47-42(63)39(60)43(30(17-53)69-47)71-46-41(62)36(57)34(55)29(16-52)68-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3
SMILES	CC1CCC2(C(C)C3C(CC4C5CC=C6CC(CCC6(C)C5CCC34C)OC3C(C(C(C(COC4C(C(C(C(C)O4)O)O)OC4C(C(C(C(CO)O4)OC4C(C(C(C(CO)O4)O)O)O)O)O)O3)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1046.53	Volume:	995.836 ? Van der Waals volume.
Dense:	1.051	LogP:	-0.123 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.83 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.57 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	54.0
TPSA:	335.06 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	12.0	Rings:	10.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.1	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.171	Fsp³:	0.961
MCE-18:	259.76 ? 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:	0.003	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.008 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.334 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.412	Promiscuous compounds:	0.001

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.938	MDCK Permeability:	-4.731
Pgp-inhibitor:	0.0	Pgp-substrate:	0.993
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):	0.996
20% Bioavailability (F20%):	0.433	30% Bioavailability (F30%):	0.998
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.011	MRP1:	1.0
Plasma Protein Binding (PPB):	31.666%	Volume Distribution (VD):	-0.545
Fu:	44.546% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.0
OATP1B3 inhibitor:	0.023	BCRP inhibitor:	0.001
BSEP inhibitor:	0.112

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.928	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.996	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.002	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
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):

-0.315

Half-life (T1/2):

3.617

ADMET: Toxicity

hERG Blockers:	0.058	hERG Blockers (10um):	0.488
Human Hepatotoxicity (H-HT):	0.5	Drug-induced Liver Injury (DILI):	0.49
AMES Toxicity:	0.535	Rat Oral Acute Toxicity:	0.317
Maximum Recommended Daily Dose:	0.401	Skin Sensitization:	0.004
Carcinogencity:	0.028	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.669	Ototoxicity:	1.0
Hematotoxicity:	0.003	Drug-induced Nephrotoxicity:	0.009
Genotoxicity:	0.004	RPMI-8226 Immunitoxicity:	0.233
A549 Cytotoxicity:	0.034	Hek293 Cytotoxicity:	0.946
BCF:	1.119 ? 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:	3.9 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.925 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.27 ? 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
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11599360]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	PMID[21381697]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37120447]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	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 NPC183359 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	24033
0.1-0.2	22016
0.2-0.3	2700
0.3-0.4	836
0.4-0.5	133
0.5-0.6	87
0.6-0.7	24
0.7-0.8	0
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8673	High Similarity	NPC477809
0.8247	Intermediate Similarity	NPC470432
0.8247	Intermediate Similarity	NPC230507
0.7864	Intermediate Similarity	NPC6806
0.7788	Intermediate Similarity	NPC480555
0.7788	Intermediate Similarity	NPC150372
0.7723	Intermediate Similarity	NPC113044
0.7723	Intermediate Similarity	NPC283829
0.7723	Intermediate Similarity	NPC161676
0.7684	Intermediate Similarity	NPC181845
0.757	Intermediate Similarity	NPC475550
0.75	Intermediate Similarity	NPC470433
0.75	Intermediate Similarity	NPC46190
0.75	Intermediate Similarity	NPC171073
0.7407	Intermediate Similarity	NPC269297
0.7407	Intermediate Similarity	NPC222202
0.7387	Intermediate Similarity	NPC480553
0.7387	Intermediate Similarity	NPC477811
0.7273	Intermediate Similarity	NPC194207
0.7273	Intermediate Similarity	NPC22779
0.7207	Intermediate Similarity	NPC480554
0.7196	Intermediate Similarity	NPC300557
0.7182	Intermediate Similarity	NPC475333
0.7182	Intermediate Similarity	NPC224098
0.7182	Intermediate Similarity	NPC208383
0.7048	Intermediate Similarity	NPC14704
0.7009	Intermediate Similarity	NPC602423
0.6957	Remote Similarity	NPC232054
0.6944	Remote Similarity	NPC248746
0.6923	Remote Similarity	NPC480556
0.6864	Remote Similarity	NPC224314
0.6762	Remote Similarity	NPC107962
0.6726	Remote Similarity	NPC309278
0.6581	Remote Similarity	NPC31896
0.6579	Remote Similarity	NPC32361
0.6577	Remote Similarity	NPC249553
0.6577	Remote Similarity	NPC42171
0.6569	Remote Similarity	NPC325828
0.6529	Remote Similarity	NPC477808
0.6435	Remote Similarity	NPC13193
0.6341	Remote Similarity	NPC210569
0.633	Remote Similarity	NPC141433
0.6273	Remote Similarity	NPC305423
0.619	Remote Similarity	NPC305771
0.619	Remote Similarity	NPC94072
0.619	Remote Similarity	NPC169816
0.6179	Remote Similarity	NPC477807
0.6111	Remote Similarity	NPC211354
0.6091	Remote Similarity	NPC6295
0.6	Remote Similarity	NPC83137
0.6	Remote Similarity	NPC182900
0.5981	Remote Similarity	NPC477451
0.5963	Remote Similarity	NPC306131
0.5963	Remote Similarity	NPC200802
0.5963	Remote Similarity	NPC107188
0.5952	Remote Similarity	NPC15918
0.5943	Remote Similarity	NPC297348
0.5943	Remote Similarity	NPC249204
0.5943	Remote Similarity	NPC48339
0.5943	Remote Similarity	NPC141769
0.5943	Remote Similarity	NPC477547
0.5938	Remote Similarity	NPC263359
0.5932	Remote Similarity	NPC247037
0.5926	Remote Similarity	NPC250393
0.5913	Remote Similarity	NPC92890
0.5897	Remote Similarity	NPC97700
0.5897	Remote Similarity	NPC73243
0.5897	Remote Similarity	NPC244086
0.5897	Remote Similarity	NPC184617
0.5897	Remote Similarity	NPC84956
0.5897	Remote Similarity	NPC30856
0.5882	Remote Similarity	NPC475625
0.5877	Remote Similarity	NPC98696
0.5868	Remote Similarity	NPC23808
0.5868	Remote Similarity	NPC87998
0.5818	Remote Similarity	NPC19400
0.5812	Remote Similarity	NPC475182
0.5755	Remote Similarity	NPC485594
0.5752	Remote Similarity	NPC70204
0.5739	Remote Similarity	NPC40440
0.5702	Remote Similarity	NPC160426
0.5691	Remote Similarity	NPC132080
0.5664	Remote Similarity	NPC15249
0.5664	Remote Similarity	NPC94272
0.5664	Remote Similarity	NPC485595
0.5664	Remote Similarity	NPC25455
0.5656	Remote Similarity	NPC249265
0.5645	Remote Similarity	NPC308140
0.5614	Remote Similarity	NPC195297
0.56	Remote Similarity	NPC100451
0.5593	Remote Similarity	NPC124677
0.5573	Remote Similarity	NPC244431
0.5528	Remote Similarity	NPC470864
0.552	Remote Similarity	NPC287885
0.5505	Remote Similarity	NPC177834
0.5495	Remote Similarity	NPC222731
0.5492	Remote Similarity	NPC116756
0.5455	Remote Similarity	NPC294686
0.5455	Remote Similarity	NPC234352
0.5447	Remote Similarity	NPC232037
0.5446	Remote Similarity	NPC206003
0.5446	Remote Similarity	NPC473610
0.5417	Remote Similarity	NPC128572
0.5372	Remote Similarity	NPC102016
0.5372	Remote Similarity	NPC95051
0.537	Remote Similarity	NPC486114
0.536	Remote Similarity	NPC476112
0.536	Remote Similarity	NPC307534
0.5344	Remote Similarity	NPC79900
0.5328	Remote Similarity	NPC115165
0.5323	Remote Similarity	NPC63609
0.5312	Remote Similarity	NPC470866
0.531	Remote Similarity	NPC121453
0.5294	Remote Similarity	NPC475643
0.5254	Remote Similarity	NPC475351
0.525	Remote Similarity	NPC122819
0.5248	Remote Similarity	NPC235126
0.5248	Remote Similarity	NPC242419
0.5242	Remote Similarity	NPC473518
0.521	Remote Similarity	NPC42482
0.521	Remote Similarity	NPC486388
0.5207	Remote Similarity	NPC471464
0.5197	Remote Similarity	NPC233433
0.5159	Remote Similarity	NPC218571
0.5159	Remote Similarity	NPC487615
0.514	Remote Similarity	NPC277715
0.5128	Remote Similarity	NPC306991
0.5122	Remote Similarity	NPC294129
0.5089	Remote Similarity	NPC272015
0.5085	Remote Similarity	NPC475670
0.5083	Remote Similarity	NPC161738
0.5079	Remote Similarity	NPC254255
0.5072	Remote Similarity	NPC481190
0.5043	Remote Similarity	NPC295980
0.5041	Remote Similarity	NPC150057
0.5041	Remote Similarity	NPC147753
0.504	Remote Similarity	NPC486386
0.5038	Remote Similarity	NPC220836

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC183359 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7633
0.1-0.2	1436
0.2-0.3	71
0.3-0.4	5
0.4-0.5	1
0.5-0.6	3
0.6-0.7	1
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
0.6569	Remote Similarity	NPD8171	Phase 2
0.5946	Remote Similarity	NPD8170	Phase 2
0.525	Remote Similarity	NPD8449	Approved
0.5041	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