NPASS Compound

Natural Product: NPC330026

Natural Product ID	NPC330026
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	HJMAKDPNTKDNIZ-XFHNWCDISA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	46881052
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 214226 0 0 0 0 0 0 0 0999 V2000 17.6458 1.4829 2.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6704 0.5131 3.3205 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3088 1.1463 3.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3041 0.1028 2.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5316 -0.2891 1.4242 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9206 0.7586 0.5167 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9887 1.6209 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2214 -0.0506 -0.5144 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2736 -1.4495 -0.0176 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8398 -1.9136 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2164 -1.0769 -1.0480 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7432 -1.0236 -1.0403 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1668 -2.3663 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6654 -2.2472 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1821 -1.1973 -2.3453 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6984 -1.0845 -2.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 -0.0769 -3.3041 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9350 1.2316 -3.3481 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4241 1.0076 -3.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8154 0.1578 -2.0925 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3499 0.7832 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3002 -0.0240 -2.0927 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0122 1.2676 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5057 1.1626 -1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7643 0.2927 -0.7096 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1471 0.9171 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 1.8085 -4.5937 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 0.1301 -3.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 -0.0638 -3.9880 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9879 -1.1953 -3.5444 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8885 -2.2821 -4.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -3.2238 -4.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 -0.6135 -3.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 0.6993 -2.8881 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9369 1.0888 -4.0978 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1707 0.8462 -5.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 0.5440 -1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 1.0799 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 0.6056 -0.1453 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0076 -0.8578 0.0954 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0965 -1.6764 -0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3715 -0.9208 -0.8182 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1881 0.5313 -0.4022 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0163 0.9973 -0.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 1.3683 -0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 1.8110 0.4484 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6480 3.2954 0.7814 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2450 3.4750 2.1603 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1519 4.7203 2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 5.0638 3.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 2.4541 2.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7423 1.6395 1.9441 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3866 1.6879 0.4725 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7876 0.5021 -0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0796 1.9953 2.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8606 0.9601 2.4679 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1967 0.9136 3.9879 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7891 -0.4578 4.2633 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0173 -0.3820 5.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4529 -1.6699 5.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9736 -1.1664 3.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7250 -0.5187 2.1050 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1769 0.8710 1.8134 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1093 1.1288 0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7385 2.2792 0.0629 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8867 3.2697 -0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4895 3.7661 -1.9683 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9009 4.2196 -1.7545 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5714 3.3387 -0.7049 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0224 3.2120 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6177 4.4963 -1.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9292 2.0939 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6565 4.2311 -2.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2964 2.9158 -3.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6028 4.3897 0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0275 -0.3837 2.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9814 -0.9958 1.6833 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5431 -2.2671 2.3031 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5543 -3.3457 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8668 -3.5177 1.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3309 -1.9264 3.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5381 -1.4846 2.8292 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.4341 -0.3695 1.8683 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0817 -0.0971 1.2764 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7113 1.2032 1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3928 -0.5857 0.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4664 -1.1866 3.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0579 1.1714 4.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 3.6178 0.8389 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 -1.5099 -0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -2.5441 -1.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 -3.8700 -1.1748 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8392 -4.6498 -1.9749 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0977 -5.9229 -1.1922 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9606 -6.2830 -0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3707 -5.8132 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -4.5222 -1.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 -5.9069 1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 -6.9576 -2.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -3.9748 -2.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -1.0895 1.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8835 -1.4719 1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9150 -0.3787 1.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5747 -0.7360 2.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0855 2.1245 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0037 2.1655 3.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4924 0.9838 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9409 0.2083 4.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2021 1.9982 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0222 1.4666 4.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3111 0.6105 2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2529 -0.7632 3.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 1.3688 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7856 1.7246 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9383 2.6523 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9798 1.1616 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7329 0.0755 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8631 -2.0505 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7419 -3.0014 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4262 -1.6408 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5854 -1.3969 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3067 -0.8783 -0.0557 H 0 0 0 0 0 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0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4450 2.0057 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 1.1153 -5.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -0.3444 -4.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 -1.6367 -2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 -1.8328 -5.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -2.7954 -4.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 -2.9164 -4.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 1.2763 -2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 2.0736 -4.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 1.4910 -5.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 2.2061 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 0.8654 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 1.1242 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -1.2649 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -2.3805 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 -0.9369 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 0.4419 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 1.2958 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 3.8991 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 3.8226 2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 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53 1 0 53 54 1 0 52 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 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 69 72 1 0 68 73 1 0 67 74 1 0 66 75 1 0 62 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 78 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 83 86 1 0 82 87 1 0 57 88 1 0 47 89 1 0 42 90 1 0 41 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 95 98 1 0 94 99 1 0 93100 1 0 40101 1 0 9102 1 0 5103 1 6 103104 1 0 104 2 1 0 102 5 1 0 25 8 1 0 35 29 1 0 44 39 1 0 53 46 1 0 63 56 1 0 72 65 1 0 84 77 1 0 97 92 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1105 1 0 1106 1 0 1107 1 0 2108 1 1 3109 1 0 3110 1 0 4111 1 0 4112 1 0 6113 1 1 7114 1 0 7115 1 0 7116 1 0 8117 1 6 9118 1 6 10119 1 0 10120 1 0 11121 1 6 12122 1 1 13123 1 0 13124 1 0 14125 1 0 14126 1 0 15127 1 6 16128 1 0 16129 1 0 17130 1 6 18131 1 1 19132 1 0 19133 1 0 21134 1 0 21135 1 0 21136 1 0 22137 1 6 23138 1 0 23139 1 0 24140 1 0 24141 1 0 26142 1 0 26143 1 0 26144 1 0 27145 1 0 29146 1 6 30147 1 1 31148 1 0 31149 1 0 32150 1 0 34151 1 1 35152 1 1 36153 1 0 38154 1 0 38155 1 0 39156 1 1 40157 1 6 41158 1 1 42159 1 6 43160 1 1 46161 1 1 47162 1 6 48163 1 1 49164 1 0 49165 1 0 50166 1 0 52167 1 1 53168 1 6 54169 1 0 56170 1 6 57171 1 6 58172 1 1 59173 1 0 59174 1 0 60175 1 0 62176 1 6 63177 1 1 65178 1 1 66179 1 6 67180 1 6 68181 1 1 69182 1 1 70183 1 0 70184 1 0 71185 1 0 73186 1 0 74187 1 0 75188 1 0 77189 1 6 78190 1 6 79191 1 0 79192 1 0 80193 1 0 82194 1 6 83195 1 1 84196 1 6 85197 1 0 86198 1 0 87199 1 0 88200 1 0 89201 1 0 90202 1 0 92203 1 1 93204 1 6 94205 1 1 95206 1 1 96207 1 0 96208 1 0 98209 1 0 99210 1 0 100211 1 0 101212 1 0 104213 1 0 104214 1 0 M END

Standard InCHIKey	HJMAKDPNTKDNIZ-XFHNWCDISA-N
Standard InCHI	InChI=1S/C67H110O37/c1-22-7-10-67(91-19-22)23(2)38-31(104-67)12-27-25-6-5-24-11-30(28(73)13-66(24,4)26(25)8-9-65(27,38)3)92-53-36(18-72)97-60(49(53)85)90-21-37-43(79)55(100-59-47(83)39(75)29(74)20-89-59)51(87)63(98-37)101-54-41(77)33(15-69)95-62(50(54)86)102-56-42(78)34(16-70)96-64(99-52-35(17-71)93-58(88)46(82)45(52)81)57(56)103-61-48(84)44(80)40(76)32(14-68)94-61/h22-64,68-88H,5-21H2,1-4H3/t22-,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+,51+,52-,53-,54-,55-,56-,57+,58+,59-,60+,61-,62-,63-,64-,65-,66-,67+/m0/s1
SMILES	C[C@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H]([C@@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O[C@H]3[C@H](CO)O[C@H]([C@@H]3O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]3[C@@H]([C@@H](CO)O[C@H]([C@@H]3O)O[C@H]3[C@@H]([C@@H](CO)O[C@H]([C@@H]3O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O)O)O[C@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1506.67	Volume:	1381.392 ? Van der Waals volume.
Dense:	1.091	LogP:	-1.195 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-0.105 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.852 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	20.0	Rigid Bonds:	71.0
TPSA:	572.51 ? Topological Polar Surface Area.	H-Bond Acceptor:	37.0
H-Bond Donor:	21.0	Rings:	13.0
Heavy Atoms:	37.0

MedChem Properties

QED Drug-Likeness Score:	0.054	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.461	Fsp³:	1.0
MCE-18:	350.418 ? 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:	0.552	Fluc inhibitor:	0.333 ? 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:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.468	Promiscuous compounds:	0.039

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-8.087	MDCK Permeability:	-4.42
Pgp-inhibitor:	0.0	Pgp-substrate:	0.995
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):	0.998
20% Bioavailability (F20%):	0.89	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.0
Plasma Protein Binding (PPB):	25.721%	Volume Distribution (VD):	-0.427
Fu:	48.231% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.004
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:	0.145	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.515
HLM stability:	0.002 ? 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):

-1.483

Half-life (T1/2):

4.107

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.773	Drug-induced Liver Injury (DILI):	0.991
AMES Toxicity:	0.998	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.007	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.869	Drug-induced Nephrotoxicity:	0.996
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.669
A549 Cytotoxicity:	0.999	Hek293 Cytotoxicity:	0.871
BCF:	0.96 ? 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:	3.241 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.692 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.5 ? 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
NPO40067	Chlorophytum orchidastrum	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20028106]

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	2

Activity Type	# Activity
Cell line	2

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
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	2120.0	nM	PMID[20028106]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	8870.0	nM	PMID[20028106]

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 NPC330026 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	31168
0.1-0.2	16177
0.2-0.3	2070
0.3-0.4	286
0.4-0.5	76
0.5-0.6	48
0.6-0.7	23
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
0.9237	High Similarity	NPC481190
0.7923	Intermediate Similarity	NPC329820
0.7458	Intermediate Similarity	NPC115165
0.7333	Intermediate Similarity	NPC481189
0.7241	Intermediate Similarity	NPC473601
0.7236	Intermediate Similarity	NPC132080
0.7154	Intermediate Similarity	NPC83137
0.7029	Intermediate Similarity	NPC329727
0.7016	Intermediate Similarity	NPC470862
0.6992	Remote Similarity	NPC232037
0.6985	Remote Similarity	NPC329807
0.6855	Remote Similarity	NPC232611
0.6667	Remote Similarity	NPC97700
0.6667	Remote Similarity	NPC184617
0.6667	Remote Similarity	NPC470866
0.6667	Remote Similarity	NPC30856
0.6667	Remote Similarity	NPC210569
0.664	Remote Similarity	NPC473518
0.6585	Remote Similarity	NPC151134
0.6538	Remote Similarity	NPC470867
0.6484	Remote Similarity	NPC476112
0.6484	Remote Similarity	NPC307534
0.6466	Remote Similarity	NPC220836
0.6446	Remote Similarity	NPC475351
0.6279	Remote Similarity	NPC470864
0.625	Remote Similarity	NPC475625
0.6241	Remote Similarity	NPC94086
0.6241	Remote Similarity	NPC473817
0.6159	Remote Similarity	NPC263359
0.6136	Remote Similarity	NPC31896
0.6124	Remote Similarity	NPC116756
0.6043	Remote Similarity	NPC244431
0.594	Remote Similarity	NPC233433
0.5878	Remote Similarity	NPC470861
0.5868	Remote Similarity	NPC206003
0.5868	Remote Similarity	NPC473610
0.5859	Remote Similarity	NPC51172
0.5859	Remote Similarity	NPC49032
0.5827	Remote Similarity	NPC79900
0.5816	Remote Similarity	NPC305771
0.5816	Remote Similarity	NPC94072
0.5816	Remote Similarity	NPC169816
0.5725	Remote Similarity	NPC51520
0.5725	Remote Similarity	NPC303069
0.5725	Remote Similarity	NPC475319
0.5672	Remote Similarity	NPC92710
0.5635	Remote Similarity	NPC195297
0.562	Remote Similarity	NPC294686
0.562	Remote Similarity	NPC234352
0.5603	Remote Similarity	NPC15918
0.5588	Remote Similarity	NPC84111
0.5588	Remote Similarity	NPC287483
0.5588	Remote Similarity	NPC470865
0.5571	Remote Similarity	NPC473505
0.5528	Remote Similarity	NPC250393
0.5474	Remote Similarity	NPC477811
0.5455	Remote Similarity	NPC128572
0.5403	Remote Similarity	NPC222731
0.5312	Remote Similarity	NPC125324
0.5285	Remote Similarity	NPC325828
0.5285	Remote Similarity	NPC177834
0.5282	Remote Similarity	NPC480556
0.5245	Remote Similarity	NPC477807
0.5241	Remote Similarity	NPC32707
0.5234	Remote Similarity	NPC107962
0.5221	Remote Similarity	NPC470863
0.5217	Remote Similarity	NPC108072
0.5197	Remote Similarity	NPC211354
0.5197	Remote Similarity	NPC107188
0.5175	Remote Similarity	NPC248202
0.5143	Remote Similarity	NPC256983
0.5115	Remote Similarity	NPC160426
0.5103	Remote Similarity	NPC273002
0.5103	Remote Similarity	NPC477808
0.5078	Remote Similarity	NPC54619
0.5074	Remote Similarity	NPC98018
0.5074	Remote Similarity	NPC284104
0.5074	Remote Similarity	NPC103616
0.5037	Remote Similarity	NPC300557
0.5034	Remote Similarity	NPC208832

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC330026 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8120
0.1-0.2	982
0.2-0.3	41
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
0.5285	Remote Similarity	NPD8171	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