NPASS Compound

Natural Product: NPC475625

Natural Product ID	NPC475625
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JHTCAATURRWAKF-NUKVSUKUSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL509577
PubChem CID	44566637
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 -3.9751 0.4047 2.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2692 1.5971 2.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 1.6727 1.3300 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5517 0.6383 1.2347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 0.9057 0.1608 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3891 0.0446 0.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 0.5292 0.5368 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2566 -0.1878 1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 -1.1142 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 -0.5110 0.3128 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9243 0.9023 0.0768 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5793 0.7802 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8983 1.7863 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1514 1.7914 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7149 0.4022 0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7324 -0.5248 0.9232 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3250 -1.8738 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -2.2400 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5682 -1.1450 0.2039 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9882 0.1350 0.8162 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1480 1.0324 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1566 0.1333 1.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8284 -1.2728 0.9913 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0415 -1.6882 0.2251 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4606 -3.0602 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0603 -0.6431 0.5611 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4487 0.4070 1.2236 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6886 -0.0230 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4192 -1.0451 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4071 -1.7270 -0.5618 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2817 -1.2859 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0104 -1.2286 1.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7940 -1.3432 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8937 -1.0229 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3105 -1.2819 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 0.7222 -1.0895 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9474 0.5327 -0.7448 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4023 1.6998 0.1142 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7001 1.6682 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5146 2.5925 -0.0249 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8586 3.6550 0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0952 4.7712 0.0717 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9272 5.8096 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1426 6.9069 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5919 4.5197 -1.2962 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2816 3.1920 -1.5292 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8242 2.1336 -0.5757 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7155 0.8610 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4508 -0.1041 -0.3756 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6864 -1.0320 0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0353 -2.3306 0.0716 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2775 -2.9305 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9234 -2.8655 -0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4590 -2.7297 0.0505 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4047 -1.5658 -0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6402 -0.6312 -1.1099 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4870 0.4486 -1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5556 -1.9813 -0.8169 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7274 -1.7763 -0.0763 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1433 -3.0674 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4767 -3.2605 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2106 -2.0715 1.0030 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.9658 -0.8332 0.1683 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8230 -1.0980 -0.8286 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5095 0.1329 -1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1136 -0.4540 -0.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9640 -1.8921 2.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8944 -3.3544 1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6714 3.3669 -1.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6215 4.7633 -2.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 -0.6581 -0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.7771 -1.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 0.4077 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 1.7849 3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 2.4069 2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 2.6152 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 1.9676 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 1.5962 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 0.4725 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 -0.8451 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 -1.3662 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 -2.0972 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 1.3687 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 1.7388 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 -0.0221 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 1.3869 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 2.8062 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8249 2.5994 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7354 1.9022 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 0.1100 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 -0.0174 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 -2.0692 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 -2.6274 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1065 -3.0317 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3562 -2.7205 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8304 -0.0992 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5152 1.2797 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0031 1.9238 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9794 0.2183 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6646 -1.9170 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9175 -1.8557 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7900 -2.9186 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2097 -3.5301 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5781 -3.7399 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4567 0.6975 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9217 0.5492 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7204 -1.7750 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9225 -0.5083 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3504 -2.8299 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8135 -0.3199 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8274 -2.0614 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7538 -0.9298 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4734 -2.2246 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1863 -0.5654 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7440 -0.4082 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1148 -2.0774 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0598 -0.7110 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 -1.8874 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -0.6121 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1480 -1.9754 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 -0.2286 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 0.4956 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2765 2.5839 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9164 3.0790 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0635 5.2430 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3645 6.2772 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8607 5.4144 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0684 7.1689 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3696 5.3115 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9527 2.8436 -2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5407 2.1782 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9182 0.5188 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5822 -2.9420 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6019 -3.9699 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4092 -2.2833 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4557 -3.5376 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5759 -3.5090 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5423 -1.0813 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4509 -1.1746 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7512 0.9669 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5486 -1.2651 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9893 -3.5164 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6617 -4.1220 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2986 -2.3077 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6700 -0.0195 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2737 -1.7452 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6781 0.8269 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9878 0.4637 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2870 -1.1934 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6062 -2.7376 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9916 3.1959 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7109 4.0163 -2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 -1.3983 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 1.4980 -2.9333 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 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 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 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 19 34 1 6 10 35 1 6 5 36 1 0 36 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 45 46 1 0 46 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 54 55 1 0 55 56 1 0 56 57 1 0 55 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 64 65 1 0 63 66 1 0 62 67 1 0 54 68 1 0 46 69 1 0 45 70 1 0 37 71 1 0 36 72 1 0 38 3 1 0 47 40 1 0 56 49 1 0 64 59 1 0 12 7 1 0 20 15 1 0 27 22 1 0 16 10 1 0 23 19 1 0 32 26 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 1 5 77 1 1 7 78 1 1 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 11 83 1 1 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 6 16 91 1 1 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 20 96 1 1 21 97 1 0 21 98 1 0 22 99 1 1 23100 1 1 24101 1 6 25102 1 0 25103 1 0 25104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 1 31110 1 0 31111 1 0 33112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 35120 1 0 36121 1 6 37122 1 6 38123 1 6 40124 1 6 42125 1 6 43126 1 0 43127 1 0 44128 1 0 45129 1 6 46130 1 6 47131 1 1 49132 1 1 51133 1 1 52134 1 0 52135 1 0 53136 1 0 54137 1 6 55138 1 1 56139 1 6 57140 1 0 59141 1 1 61142 1 0 61143 1 0 62144 1 1 63145 1 1 64146 1 6 65147 1 0 66148 1 0 67149 1 0 68150 1 0 69151 1 0 70152 1 0 71153 1 0 72154 1 0 M END

Standard InCHIKey	JHTCAATURRWAKF-NUKVSUKUSA-N
Standard InCHI	InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-39(61)37(59)41(31(17-53)68-45)69-47-43(36(58)34(56)29(15-51)67-47)71-46-40(62)42(35(57)30(16-52)66-46)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/t20-,21+,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	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)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]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1034.53	Volume:	981.176 ? Van der Waals volume.
Dense:	1.054	LogP:	1.058 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.959 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.008 ? 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:	0.097	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.135	Fsp³:	1.0
MCE-18:	258.62 ? 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:	0.707	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.019 ? 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:	0.377	Promiscuous compounds:	0.091

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.579	MDCK Permeability:	-5.076
Pgp-inhibitor:	0.0	Pgp-substrate:	0.875
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):	0.31
20% Bioavailability (F20%):	0.335	30% Bioavailability (F30%):	0.998
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	MRP1:	0.006
Plasma Protein Binding (PPB):	39.54%	Volume Distribution (VD):	-0.458
Fu:	45.881% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.052
BSEP inhibitor:	0.001

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:	0.022
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.906
HLM stability:	0.007 ? 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):

-0.223

Half-life (T1/2):

3.089

ADMET: Toxicity

hERG Blockers:	0.005	hERG Blockers (10um):	0.005
Human Hepatotoxicity (H-HT):	0.721	Drug-induced Liver Injury (DILI):	0.995
AMES Toxicity:	0.987	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.113	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.665	Drug-induced Nephrotoxicity:	0.98
Genotoxicity:	0.001	RPMI-8226 Immunitoxicity:	0.269
A549 Cytotoxicity:	0.989	Hek293 Cytotoxicity:	0.969
BCF:	1.408 ? 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:	3.359 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.495 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.773 ? 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
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[11087596]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	underground parts	n.a.	n.a.	PMID[12398537]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	fresh tubers	n.a.	n.a.	PMID[14738376]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	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

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell line	1

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
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	3.54	ug.mL-1	PMID[8691203]

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 NPC475625 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	29402
0.1-0.2	17736
0.2-0.3	1969
0.3-0.4	540
0.4-0.5	74
0.5-0.6	66
0.6-0.7	43
0.7-0.8	1
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8713	High Similarity	NPC232037
0.8641	High Similarity	NPC132080
0.8229	Intermediate Similarity	NPC107962
0.8	Intermediate Similarity	NPC250393
0.7961	Intermediate Similarity	NPC97700
0.7961	Intermediate Similarity	NPC184617
0.7961	Intermediate Similarity	NPC30856
0.789	Intermediate Similarity	NPC470866
0.7685	Intermediate Similarity	NPC476112
0.7685	Intermediate Similarity	NPC307534
0.7604	Intermediate Similarity	NPC234352
0.75	Intermediate Similarity	NPC94086
0.75	Intermediate Similarity	NPC473817
0.7456	Intermediate Similarity	NPC220836
0.7431	Intermediate Similarity	NPC470864
0.732	Intermediate Similarity	NPC297348
0.732	Intermediate Similarity	NPC325828
0.732	Intermediate Similarity	NPC249204
0.732	Intermediate Similarity	NPC48339
0.732	Intermediate Similarity	NPC141769
0.732	Intermediate Similarity	NPC477547
0.7248	Intermediate Similarity	NPC116756
0.7212	Intermediate Similarity	NPC475351
0.7172	Intermediate Similarity	NPC477451
0.7103	Intermediate Similarity	NPC471464
0.7037	Intermediate Similarity	NPC128572
0.7009	Intermediate Similarity	NPC92890
0.6961	Remote Similarity	NPC211354
0.6842	Remote Similarity	NPC233433
0.6762	Remote Similarity	NPC6295
0.6757	Remote Similarity	NPC115165
0.6696	Remote Similarity	NPC84111
0.6696	Remote Similarity	NPC287483
0.6696	Remote Similarity	NPC470865
0.6695	Remote Similarity	NPC480556
0.6636	Remote Similarity	NPC160426
0.6635	Remote Similarity	NPC107188
0.6635	Remote Similarity	NPC19400
0.6634	Remote Similarity	NPC177834
0.6545	Remote Similarity	NPC477809
0.6538	Remote Similarity	NPC206003
0.6538	Remote Similarity	NPC473610
0.6529	Remote Similarity	NPC210569
0.65	Remote Similarity	NPC473505
0.6339	Remote Similarity	NPC51172
0.6339	Remote Similarity	NPC49032
0.6336	Remote Similarity	NPC481189
0.6325	Remote Similarity	NPC470862
0.6288	Remote Similarity	NPC329727
0.6261	Remote Similarity	NPC470863
0.625	Remote Similarity	NPC294686
0.625	Remote Similarity	NPC330026
0.6231	Remote Similarity	NPC329807
0.6216	Remote Similarity	NPC473601
0.6207	Remote Similarity	NPC473518
0.6174	Remote Similarity	NPC475319
0.6154	Remote Similarity	NPC232611
0.6134	Remote Similarity	NPC480553
0.6132	Remote Similarity	NPC222731
0.6129	Remote Similarity	NPC15918
0.6111	Remote Similarity	NPC305771
0.6111	Remote Similarity	NPC264101
0.6111	Remote Similarity	NPC94072
0.6111	Remote Similarity	NPC169816
0.6102	Remote Similarity	NPC480554
0.6087	Remote Similarity	NPC98018
0.6087	Remote Similarity	NPC284104
0.6087	Remote Similarity	NPC103616
0.605	Remote Similarity	NPC83137
0.6018	Remote Similarity	NPC475643
0.5984	Remote Similarity	NPC263359
0.595	Remote Similarity	NPC31896
0.5932	Remote Similarity	NPC475333
0.5932	Remote Similarity	NPC224098
0.5932	Remote Similarity	NPC208383
0.5923	Remote Similarity	NPC481190
0.592	Remote Similarity	NPC273002
0.5893	Remote Similarity	NPC14704
0.5856	Remote Similarity	NPC485595
0.5804	Remote Similarity	NPC195297
0.5789	Remote Similarity	NPC202898
0.5752	Remote Similarity	NPC113044
0.5752	Remote Similarity	NPC283829
0.5752	Remote Similarity	NPC161676
0.5736	Remote Similarity	NPC244431
0.5726	Remote Similarity	NPC470867
0.5714	Remote Similarity	NPC125324
0.5662	Remote Similarity	NPC329820
0.5625	Remote Similarity	NPC79900
0.5625	Remote Similarity	NPC215408
0.561	Remote Similarity	NPC477811
0.56	Remote Similarity	NPC262050
0.5591	Remote Similarity	NPC224314
0.5575	Remote Similarity	NPC470432
0.5575	Remote Similarity	NPC230507
0.552	Remote Similarity	NPC232054
0.5514	Remote Similarity	NPC485594
0.5508	Remote Similarity	NPC274200
0.5505	Remote Similarity	NPC291203
0.5505	Remote Similarity	NPC217205
0.5462	Remote Similarity	NPC480555
0.5462	Remote Similarity	NPC151134
0.5462	Remote Similarity	NPC150372
0.5447	Remote Similarity	NPC108072
0.5446	Remote Similarity	NPC54619
0.5405	Remote Similarity	NPC312678
0.5405	Remote Similarity	NPC253268
0.5405	Remote Similarity	NPC474399
0.5391	Remote Similarity	NPC141433
0.5378	Remote Similarity	NPC6806
0.536	Remote Similarity	NPC92297
0.5339	Remote Similarity	NPC470433
0.5339	Remote Similarity	NPC46190
0.5339	Remote Similarity	NPC171073
0.5328	Remote Similarity	NPC269297
0.5328	Remote Similarity	NPC222202
0.5328	Remote Similarity	NPC475550
0.5285	Remote Similarity	NPC470861
0.5263	Remote Similarity	NPC485590
0.5234	Remote Similarity	NPC481418
0.5231	Remote Similarity	NPC477807
0.5221	Remote Similarity	NPC128123
0.521	Remote Similarity	NPC485603
0.5182	Remote Similarity	NPC181845
0.5124	Remote Similarity	NPC300557
0.5122	Remote Similarity	NPC51520
0.5122	Remote Similarity	NPC303069
0.512	Remote Similarity	NPC194207
0.512	Remote Similarity	NPC22779
0.5089	Remote Similarity	NPC485591
0.5088	Remote Similarity	NPC121453
0.5083	Remote Similarity	NPC602423
0.5082	Remote Similarity	NPC485604
0.5076	Remote Similarity	NPC477808
0.5046	Remote Similarity	NPC24960
0.504	Remote Similarity	NPC32361

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475625 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7959
0.1-0.2	1134
0.2-0.3	49
0.3-0.4	4
0.4-0.5	2
0.5-0.6	0
0.6-0.7	1
0.7-0.8	1
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
0.732	Intermediate Similarity	NPD8171	Phase 2
0.6296	Remote Similarity	NPD8170	Phase 2

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