NPASS Compound

Natural Product: NPC70230

Natural Product ID	NPC70230
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	FAFUWLJMHOPRJO-DPAIGORZSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101337437
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 154162 0 0 0 0 0 0 0 0999 V2000 8.3809 -3.6736 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2627 -2.8525 -1.0676 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6649 -1.5503 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3549 -1.7488 -2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 -0.4459 -2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 0.4073 -1.3858 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4725 1.4573 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 1.0856 -1.7389 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9302 0.6806 -3.2089 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4336 0.5810 -3.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 1.0201 -2.1059 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5159 0.4274 -1.7982 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4602 1.0511 -2.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 0.4891 -2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 0.0788 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 -0.4667 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 0.4154 0.2012 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2517 0.6053 1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 0.8601 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 0.1260 0.0166 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1240 -1.2828 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 0.8145 -0.3981 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1684 0.7033 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 1.1309 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 0.4925 -1.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8710 -0.9948 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -0.1705 0.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 0.5879 0.2331 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4158 -0.0650 -0.7574 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9493 -1.3490 -0.2154 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3697 -1.2677 1.2203 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7321 -0.1943 2.0165 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7177 -0.7849 3.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3112 -1.8694 3.6881 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1572 0.8447 1.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7576 -1.1325 1.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3948 -2.1839 1.9120 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0438 -1.6978 3.1925 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5353 -1.6629 2.8863 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5391 -1.8636 1.4097 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8190 -2.3811 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6904 -2.4862 -0.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4588 -2.6844 1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9845 -0.3772 3.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8706 -2.6026 4.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9702 -2.3340 -0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4590 0.8511 -0.9022 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5824 1.3700 -2.1615 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9616 1.2400 -2.7693 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8882 2.3513 -2.3453 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4851 2.9141 -0.9862 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0119 3.2043 -0.9310 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7779 4.6836 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3381 2.7594 -2.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8835 2.0472 0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8339 3.4272 -3.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7739 1.4213 -4.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 -0.5812 -3.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5980 0.2417 -3.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6611 -2.8938 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9890 -2.4413 0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8719 -1.1144 0.8957 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0996 -0.7929 2.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0044 -0.1308 3.1839 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7806 1.0329 2.6092 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1815 0.7259 1.1937 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5611 1.2298 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6534 2.6133 0.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2339 -0.6799 1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 2.2478 2.7541 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8325 -1.1240 3.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0016 0.0036 1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5370 -4.1242 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9964 -4.5291 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0385 -3.1202 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2328 -3.4963 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3498 -0.9112 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3389 -0.9883 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6998 -2.3968 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6048 -2.2801 -3.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3673 -0.1700 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8565 1.4849 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1104 2.4731 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3625 1.1844 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1043 2.1734 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 1.4123 -3.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -0.4249 -3.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 1.3652 -4.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 2.1268 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -0.6559 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 0.8678 -3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 2.1716 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 0.4108 -3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 -0.4683 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -1.5324 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 1.4300 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -0.2371 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 1.4849 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 0.7146 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 1.9680 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.8757 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -1.1802 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 -1.8110 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 1.9105 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 1.3989 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -0.2831 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 0.7536 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 2.2119 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 -1.4532 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7785 -1.4135 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 -1.3342 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 1.5944 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8922 -0.1907 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8014 -1.6985 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1506 -2.2486 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5024 0.2755 2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 -1.2321 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4261 -0.0535 3.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0544 -1.4817 4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6963 -3.0104 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6734 -0.7290 3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0868 -2.4423 3.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3229 -0.8721 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0332 -3.4279 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6685 -1.7121 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0271 -1.6723 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9636 -0.1681 4.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3330 -3.4801 4.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3179 -2.3518 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8345 0.9781 -2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3991 0.2270 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9407 2.0385 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0833 3.8374 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5810 2.6700 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7323 4.9795 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0014 4.8803 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5121 5.2486 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8198 1.7835 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1820 4.2186 -2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6281 1.7113 -4.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4765 -0.0972 -4.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0239 -3.9831 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2815 -2.3957 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4800 -0.5327 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7446 -1.7371 2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3487 0.2571 3.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7410 1.0867 3.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4476 1.0642 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7729 0.8904 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3159 0.7456 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0915 2.9606 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8115 2.9753 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7585 -1.0789 3.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2407 0.9735 2.0138 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 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 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 32 35 1 0 31 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 40 43 1 0 39 44 1 0 38 45 1 0 30 46 1 0 29 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 52 54 1 0 51 55 1 0 50 56 1 0 49 57 1 0 9 58 1 0 5 59 1 0 2 60 1 0 60 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 66 69 1 0 65 70 1 0 64 71 1 0 63 72 1 0 58 5 1 0 69 62 1 0 25 8 1 0 35 28 1 0 43 37 1 0 54 48 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 6 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 6 81 1 1 7 82 1 0 7 83 1 0 7 84 1 0 8 85 1 6 9 86 1 6 10 87 1 0 10 88 1 0 11 89 1 6 12 90 1 1 13 91 1 0 13 92 1 0 14 93 1 0 16 94 1 0 16 95 1 0 17 96 1 6 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 21101 1 0 21102 1 0 21103 1 0 22104 1 6 23105 1 0 23106 1 0 24107 1 0 24108 1 0 26109 1 0 26110 1 0 26111 1 0 28112 1 6 29113 1 6 30114 1 6 31115 1 1 32116 1 1 33117 1 0 33118 1 0 34119 1 0 37120 1 1 38121 1 1 39122 1 1 40123 1 6 41124 1 0 41125 1 0 42126 1 0 44127 1 0 45128 1 0 46129 1 0 48130 1 6 49131 1 6 50132 1 1 51133 1 1 52134 1 1 53135 1 0 53136 1 0 53137 1 0 55138 1 0 56139 1 0 57140 1 0 59141 1 0 60142 1 0 60143 1 0 62144 1 6 63145 1 1 64146 1 1 65147 1 1 66148 1 6 67149 1 0 67150 1 0 68151 1 0 70152 1 0 71153 1 0 72154 1 0 M END

Standard InCHIKey	FAFUWLJMHOPRJO-DPAIGORZSA-N
Standard InCHI	InChI=1S/C50H82O22/c1-20(19-64-44-39(60)37(58)34(55)29(16-51)67-44)8-13-50(63)21(2)32-28(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(71-45-40(61)36(57)33(54)22(3)65-45)41(62)42(31(18-53)69-47)70-46-38(59)35(56)30(17-52)68-46/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21-,22-,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?/m0/s1
SMILES	C[C@@H](CCC1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1034.53	Volume:	987.096 ? Van der Waals volume.
Dense:	1.048	LogP:	0.641 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.55 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.222 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	15.0	Rigid Bonds:	47.0
TPSA:	346.06 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	13.0	Rings:	9.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.076	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.719	Fsp³:	0.96
MCE-18:	175.02 ? 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:	0.599	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:	0.319	Promiscuous compounds:	0.038

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.926	MDCK Permeability:	-4.915
Pgp-inhibitor:	0.0	Pgp-substrate:	0.89
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):	0.676
20% Bioavailability (F20%):	0.24	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.003
Plasma Protein Binding (PPB):	48.846%	Volume Distribution (VD):	-0.357
Fu:	33.221% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.023
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:	0.985	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.714
HLM stability:	0.105 ? 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):

-0.233

Half-life (T1/2):

3.326

ADMET: Toxicity

hERG Blockers:	0.007	hERG Blockers (10um):	0.022
Human Hepatotoxicity (H-HT):	0.48	Drug-induced Liver Injury (DILI):	0.918
AMES Toxicity:	0.95	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.012	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.371	Drug-induced Nephrotoxicity:	0.777
Genotoxicity:	0.011	RPMI-8226 Immunitoxicity:	0.235
A549 Cytotoxicity:	0.872	Hek293 Cytotoxicity:	0.432
BCF:	1.367 ? 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:	3.439 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.764 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.845 ? 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
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	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 NPC70230 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	24236
0.1-0.2	21976
0.2-0.3	2721
0.3-0.4	729
0.4-0.5	98
0.5-0.6	45
0.6-0.7	29
0.7-0.8	0
0.8-0.85	3
0.85-0.9	0
0.9-0.95	3
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC247037
0.9785	High Similarity	NPC73243
0.9785	High Similarity	NPC244086
0.9785	High Similarity	NPC84956
0.9388	High Similarity	NPC23808
0.9388	High Similarity	NPC87998
0.9286	High Similarity	NPC249265
0.8454	Intermediate Similarity	NPC98696
0.8218	Intermediate Similarity	NPC102016
0.8218	Intermediate Similarity	NPC95051
0.783	Intermediate Similarity	NPC218571
0.783	Intermediate Similarity	NPC487615
0.7767	Intermediate Similarity	NPC475182
0.757	Intermediate Similarity	NPC194207
0.757	Intermediate Similarity	NPC22779
0.757	Intermediate Similarity	NPC254255
0.7383	Intermediate Similarity	NPC486386
0.7297	Intermediate Similarity	NPC308140
0.7264	Intermediate Similarity	NPC480555
0.7264	Intermediate Similarity	NPC150372
0.7232	Intermediate Similarity	NPC232054
0.7157	Intermediate Similarity	NPC94272
0.6981	Remote Similarity	NPC470433
0.6981	Remote Similarity	NPC46190
0.6981	Remote Similarity	NPC171073
0.6847	Remote Similarity	NPC475333
0.6847	Remote Similarity	NPC224098
0.6847	Remote Similarity	NPC208383
0.6757	Remote Similarity	NPC269297
0.6757	Remote Similarity	NPC222202
0.6754	Remote Similarity	NPC480553
0.6606	Remote Similarity	NPC248746
0.6606	Remote Similarity	NPC122819
0.6579	Remote Similarity	NPC480554
0.6538	Remote Similarity	NPC476538
0.6538	Remote Similarity	NPC476539
0.6471	Remote Similarity	NPC480556
0.6415	Remote Similarity	NPC485601
0.6396	Remote Similarity	NPC42171
0.6311	Remote Similarity	NPC291203
0.6311	Remote Similarity	NPC217205
0.6281	Remote Similarity	NPC224314
0.6271	Remote Similarity	NPC287885
0.6261	Remote Similarity	NPC13193
0.6261	Remote Similarity	NPC309278
0.625	Remote Similarity	NPC6806
0.6214	Remote Similarity	NPC485602
0.6176	Remote Similarity	NPC165439
0.6091	Remote Similarity	NPC113044
0.6091	Remote Similarity	NPC283829
0.6091	Remote Similarity	NPC161676
0.5982	Remote Similarity	NPC486388
0.5965	Remote Similarity	NPC300557
0.5965	Remote Similarity	NPC124677
0.5909	Remote Similarity	NPC470432
0.5909	Remote Similarity	NPC230507
0.5909	Remote Similarity	NPC306991
0.5877	Remote Similarity	NPC477809
0.5862	Remote Similarity	NPC98018
0.5862	Remote Similarity	NPC284104
0.5862	Remote Similarity	NPC103616
0.5847	Remote Similarity	NPC32361
0.5825	Remote Similarity	NPC485600
0.5804	Remote Similarity	NPC305423
0.5789	Remote Similarity	NPC265275
0.5789	Remote Similarity	NPC602423
0.5763	Remote Similarity	NPC470863
0.5714	Remote Similarity	NPC477808
0.5688	Remote Similarity	NPC476540
0.5688	Remote Similarity	NPC476541
0.5641	Remote Similarity	NPC150057
0.5641	Remote Similarity	NPC147753
0.5625	Remote Similarity	NPC15249
0.5625	Remote Similarity	NPC25455
0.5625	Remote Similarity	NPC6295
0.5528	Remote Similarity	NPC84111
0.5528	Remote Similarity	NPC287483
0.5528	Remote Similarity	NPC470865
0.5514	Remote Similarity	NPC181845
0.5417	Remote Similarity	NPC51520
0.5417	Remote Similarity	NPC303069
0.5391	Remote Similarity	NPC470748
0.5391	Remote Similarity	NPC14704
0.5372	Remote Similarity	NPC475550
0.5357	Remote Similarity	NPC19400
0.5328	Remote Similarity	NPC470861
0.528	Remote Similarity	NPC477811
0.5217	Remote Similarity	NPC485595
0.52	Remote Similarity	NPC486384
0.5185	Remote Similarity	NPC486114
0.5169	Remote Similarity	NPC40440
0.5159	Remote Similarity	NPC92297
0.513	Remote Similarity	NPC295980
0.5045	Remote Similarity	NPC272015
0.5043	Remote Similarity	NPC195297
0.5041	Remote Similarity	NPC249553

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC70230 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7681
0.1-0.2	1398
0.2-0.3	63
0.3-0.4	4
0.4-0.5	2
0.5-0.6	1
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
0.6606	Remote Similarity	NPD8449	Approved
0.5641	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