NPASS Compound

Natural Product: NPC575105

Natural Product ID	NPC575105
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	26-O-beta-D-glucopyranosyl]-22alpha-methoxy-(25R)-furostan-3beta,26-diol 3-O-{beta-D-glucopyranosyl-(1â†’2)-[beta-D-glucopyranoside}
IUPAC Name	(3~{S},4~{R},5~{R},6~{S})-2-[(2~{R})-4-[(1~{R},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S})-16-[(3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methyl-butoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 143150 0 0 0 0 0 0 0 0999 V2000 -6.3290 3.8011 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 3.0872 0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 1.7431 0.1242 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9324 1.0302 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6246 1.3827 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9591 0.8650 1.7278 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9938 1.2677 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0675 -0.5882 2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7251 -1.4622 1.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3617 -2.3196 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1383 -2.3526 -0.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4814 -2.3865 -0.4823 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1776 -2.5907 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9040 -1.5794 -2.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9567 -3.3986 0.4950 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1102 -2.9557 1.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9373 -3.9591 1.4296 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1845 -5.3050 1.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5361 -3.8069 0.9433 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6482 -4.1109 1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 1.3030 1.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 1.7419 0.9892 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5728 0.5581 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 1.1514 0.3149 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2316 0.4050 0.0402 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3655 -0.0574 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -0.8442 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 -0.4971 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 -0.7609 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 0.3823 0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4491 0.8562 -0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7548 0.9667 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0886 2.3339 0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4596 2.5453 0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6418 4.0122 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9773 4.3178 0.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9682 2.3712 -1.2217 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3614 2.3576 -1.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 1.1274 -1.8012 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3765 1.5235 -2.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7134 0.2213 -0.7900 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7141 -0.4552 -0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7403 -1.8237 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4560 -2.6157 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4891 -2.9752 1.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9746 -1.8904 2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0315 -2.4390 3.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6467 -3.6436 0.7951 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2160 -4.8100 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1164 -2.6804 -0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8410 -1.6168 0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9998 -2.1858 -1.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7107 -3.0682 -2.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 1.6036 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 1.8965 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 0.8153 -0.7859 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1555 0.6379 -2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7313 1.4433 -0.5149 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1578 2.2155 -1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 2.6674 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 1.5357 -0.9872 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1308 0.4686 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 2.0088 -0.5309 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6695 1.2029 -0.9597 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1471 1.4322 -2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4102 3.5771 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 4.8886 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8017 3.8306 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5755 1.1625 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6727 -0.0500 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9486 1.1071 2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6683 2.5178 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3792 1.3757 2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7761 0.8138 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9658 0.8369 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1389 2.3586 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1819 -0.7717 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5865 -0.7002 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2801 -2.2988 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8458 -1.3776 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2732 -2.6418 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7593 -3.5398 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9782 -1.9678 -3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3455 -4.2723 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2483 -2.0111 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0846 -3.4199 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0168 -5.4747 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3261 -4.4095 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9159 -3.8805 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 2.5900 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0480 -0.2769 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 0.3875 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 2.1113 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 -0.4804 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 -0.6364 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 0.8206 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 -0.8206 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 -1.9315 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 -1.2920 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2692 -1.1817 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 -1.6450 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 0.1288 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 0.5998 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9669 1.8903 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 4.5864 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0314 4.2913 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2653 4.3542 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6336 3.2959 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6944 3.2794 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1351 0.6145 -2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 0.8772 -2.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1499 -0.5222 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -1.9905 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0812 -3.7814 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3083 -0.9783 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1587 -1.6793 3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8601 -3.3766 3.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4576 -3.8039 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4642 -4.8674 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8322 -3.2279 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5480 -0.8041 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3945 -1.2368 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1372 -2.8571 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 2.4013 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 1.4292 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 1.7723 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 2.8945 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 1.5917 -2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 0.1557 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -0.0975 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 2.1836 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 3.1412 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 1.7064 -2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 3.0450 -2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 3.4555 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 0.2110 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 -0.4619 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 0.9318 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 3.0727 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 0.1221 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0021 0.4727 -2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2620 1.5979 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 2.1844 -2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 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 12 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 3 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 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 34 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 30 54 1 0 54 55 1 0 55 56 1 0 56 57 1 6 56 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 6 61 63 1 0 63 64 1 0 64 65 1 0 64 3 1 0 19 10 1 0 63 22 1 0 61 24 1 0 58 25 1 0 56 28 1 0 41 32 1 0 52 43 1 0 1 66 1 0 1 67 1 0 1 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 1 7 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 10 79 1 0 12 80 1 1 13 81 1 0 13 82 1 0 14 83 1 0 15 84 1 6 16 85 1 0 17 86 1 1 18 87 1 0 19 88 1 6 20 89 1 0 22 90 1 1 23 91 1 0 23 92 1 0 24 93 1 1 25 94 1 6 26 95 1 0 26 96 1 0 27 97 1 0 27 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 1 32103 1 0 34104 1 1 35105 1 0 35106 1 0 36107 1 0 37108 1 6 38109 1 0 39110 1 6 40111 1 0 41112 1 6 43113 1 0 45114 1 1 46115 1 0 46116 1 0 47117 1 0 48118 1 1 49119 1 0 50120 1 6 51121 1 0 52122 1 6 53123 1 0 54124 1 0 54125 1 0 55126 1 0 55127 1 0 57128 1 0 57129 1 0 57130 1 0 58131 1 1 59132 1 0 59133 1 0 60134 1 0 60135 1 0 62136 1 0 62137 1 0 62138 1 0 63139 1 1 64140 1 1 65141 1 0 65142 1 0 65143 1 0 M END

Standard InCHIKey	FDASUPFDHLZNSK-UHKUVBCASA-N
Standard InCHI	InChI=1S/C46H78O19/c1-20(19-59-41-38(56)35(53)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-43-40(37(55)34(52)30(18-49)63-43)64-42-39(57)36(54)33(51)29(17-48)62-42/h20-43,47-57H,6-19H2,1-5H3/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-/m1/s1
SMILES	CO[C@]1(CC[C@@H](C)COC2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]2C[C@H]3[C@@H]4CCC5C[C@@H](OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	934.51	Volume:	902.734 ? Van der Waals volume.
Dense:	1.035	LogP:	1.228 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.287 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.684 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	42.0
TPSA:	296.37 ? Topological Polar Surface Area.	H-Bond Acceptor:	19.0
H-Bond Donor:	11.0	Rings:	8.0
Heavy Atoms:	19.0

MedChem Properties

QED Drug-Likeness Score:	0.092	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.379	Fsp³:	1.0
MCE-18:	156.13 ? 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:	0.568	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.009 ? 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:	0.241	Promiscuous compounds:	0.003

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.66	MDCK Permeability:	-5.031
Pgp-inhibitor:	0.0	Pgp-substrate:	0.56
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):	0.078
20% Bioavailability (F20%):	0.102	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	MRP1:	0.001
Plasma Protein Binding (PPB):	58.94%	Volume Distribution (VD):	-0.336
Fu:	29.069% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.057
BSEP inhibitor:	0.002

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.001	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.999	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.992
HLM stability:	0.017 ? 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):

0.004

Half-life (T1/2):

3.007

ADMET: Toxicity

hERG Blockers:	0.003	hERG Blockers (10um):	0.042
Human Hepatotoxicity (H-HT):	0.799	Drug-induced Liver Injury (DILI):	0.845
AMES Toxicity:	0.752	Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.003	Skin Sensitization:	1.0
Carcinogencity:	0.439	Eye Corrosion:	0.0
Eye Irritation:	0.001	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.002	Ototoxicity:	0.998
Hematotoxicity:	0.072	Drug-induced Nephrotoxicity:	0.974
Genotoxicity:	0.011	RPMI-8226 Immunitoxicity:	0.126
A549 Cytotoxicity:	0.421	Hek293 Cytotoxicity:	0.492
BCF:	1.598 ? 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:	3.583 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.958 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.108 ? 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
NPO15006	Asparagus africanus	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9358645]
NPO15006	Asparagus africanus	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15006	Asparagus africanus	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

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 NPC575105 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	26309
0.1-0.2	19998
0.2-0.3	2746
0.3-0.4	552
0.4-0.5	139
0.5-0.6	58
0.6-0.7	36
0.7-0.8	0
0.8-0.85	3
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8659	High Similarity	NPC297348
0.8659	High Similarity	NPC249204
0.8659	High Similarity	NPC48339
0.8659	High Similarity	NPC141769
0.8659	High Similarity	NPC477547
0.8242	Intermediate Similarity	NPC475643
0.8235	Intermediate Similarity	NPC477451
0.8161	Intermediate Similarity	NPC211354
0.7778	Intermediate Similarity	NPC107962
0.734	Intermediate Similarity	NPC160426
0.7303	Intermediate Similarity	NPC291203
0.7303	Intermediate Similarity	NPC217205
0.7157	Intermediate Similarity	NPC470864
0.7129	Intermediate Similarity	NPC116756
0.7128	Intermediate Similarity	NPC6295
0.7111	Intermediate Similarity	NPC294686
0.7065	Intermediate Similarity	NPC206003
0.7065	Intermediate Similarity	NPC473610
0.6923	Remote Similarity	NPC234352
0.6907	Remote Similarity	NPC475351
0.69	Remote Similarity	NPC128572
0.6882	Remote Similarity	NPC128123
0.6822	Remote Similarity	NPC470866
0.6813	Remote Similarity	NPC325828
0.6809	Remote Similarity	NPC107188
0.6809	Remote Similarity	NPC19400
0.6796	Remote Similarity	NPC475625
0.6774	Remote Similarity	NPC222731
0.6571	Remote Similarity	NPC194207
0.6571	Remote Similarity	NPC22779
0.6535	Remote Similarity	NPC92890
0.6465	Remote Similarity	NPC113044
0.6465	Remote Similarity	NPC283829
0.6465	Remote Similarity	NPC161676
0.6452	Remote Similarity	NPC177834
0.6421	Remote Similarity	NPC474399
0.6346	Remote Similarity	NPC97700
0.6346	Remote Similarity	NPC30856
0.6321	Remote Similarity	NPC309278
0.6311	Remote Similarity	NPC471464
0.6289	Remote Similarity	NPC54619
0.6273	Remote Similarity	NPC232054
0.6263	Remote Similarity	NPC125324
0.625	Remote Similarity	NPC250393
0.619	Remote Similarity	NPC184617
0.6162	Remote Similarity	NPC485601
0.6154	Remote Similarity	NPC51172
0.6154	Remote Similarity	NPC49032
0.6147	Remote Similarity	NPC470862
0.6111	Remote Similarity	NPC232611
0.6091	Remote Similarity	NPC132080
0.6064	Remote Similarity	NPC485594
0.6058	Remote Similarity	NPC477809
0.604	Remote Similarity	NPC141433
0.5941	Remote Similarity	NPC485595
0.5882	Remote Similarity	NPC195297
0.5833	Remote Similarity	NPC475319
0.5818	Remote Similarity	NPC232037
0.5714	Remote Similarity	NPC473601
0.5684	Remote Similarity	NPC24960
0.567	Remote Similarity	NPC181845
0.5648	Remote Similarity	NPC480555
0.5648	Remote Similarity	NPC150372
0.5566	Remote Similarity	NPC98696
0.5514	Remote Similarity	NPC485603
0.55	Remote Similarity	NPC210157
0.5472	Remote Similarity	NPC485605
0.5439	Remote Similarity	NPC83137
0.5437	Remote Similarity	NPC264101
0.5413	Remote Similarity	NPC300557
0.5405	Remote Similarity	NPC115165
0.5391	Remote Similarity	NPC233433
0.5391	Remote Similarity	NPC480553
0.5385	Remote Similarity	NPC215408
0.5377	Remote Similarity	NPC305423
0.537	Remote Similarity	NPC470433
0.537	Remote Similarity	NPC46190
0.537	Remote Similarity	NPC171073
0.5368	Remote Similarity	NPC277715
0.5364	Remote Similarity	NPC485604
0.5361	Remote Similarity	NPC485600
0.5357	Remote Similarity	NPC470863
0.534	Remote Similarity	NPC306131
0.534	Remote Similarity	NPC200802
0.5315	Remote Similarity	NPC98018
0.5315	Remote Similarity	NPC284104
0.5315	Remote Similarity	NPC103616
0.531	Remote Similarity	NPC475333
0.531	Remote Similarity	NPC224098
0.531	Remote Similarity	NPC208383
0.5294	Remote Similarity	NPC292467
0.5229	Remote Similarity	NPC602423
0.5217	Remote Similarity	NPC108072
0.5217	Remote Similarity	NPC480554
0.5207	Remote Similarity	NPC220836
0.5167	Remote Similarity	NPC480556
0.5161	Remote Similarity	NPC263359
0.5149	Remote Similarity	NPC485602
0.5128	Remote Similarity	NPC84111
0.5128	Remote Similarity	NPC287483
0.5128	Remote Similarity	NPC470865
0.5126	Remote Similarity	NPC470867
0.5102	Remote Similarity	NPC473774
0.5102	Remote Similarity	NPC481419
0.5102	Remote Similarity	NPC481417
0.5093	Remote Similarity	NPC14704
0.5089	Remote Similarity	NPC151134
0.5088	Remote Similarity	NPC269297
0.5088	Remote Similarity	NPC222202
0.5043	Remote Similarity	NPC476112
0.5043	Remote Similarity	NPC13193
0.5043	Remote Similarity	NPC307534

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC575105 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7612
0.1-0.2	1453
0.2-0.3	72
0.3-0.4	7
0.4-0.5	4
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
0.6813	Remote Similarity	NPD8171	Phase 2
0.5784	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