NPASS Compound

Natural Product: NPC214458

Natural Product ID	NPC214458
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	WOXXEPMRJZSMBS-ZUTGWDQJSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11968365
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene 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 165173 0 0 0 0 0 0 0 0999 V2000 13.2692 -0.5422 3.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5706 0.1325 1.9281 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6611 0.7004 1.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2128 0.5752 -0.4137 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6936 0.6268 -0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0186 -0.4401 0.2905 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8803 -0.8703 1.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8425 -0.0101 0.8895 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7345 -0.7151 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8968 -1.2707 1.6227 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5977 -2.2647 2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0715 -3.4704 1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7166 -4.3065 2.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8811 -3.7567 0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3985 -4.9618 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 -1.9156 1.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9099 -1.0950 0.4248 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6201 -0.3877 -0.7260 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8144 0.3232 -0.1823 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4808 1.0882 -1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 0.4666 -1.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 -0.1984 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -0.3310 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 0.5957 1.8795 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4565 2.0284 1.7429 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3197 2.9963 1.9718 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1197 2.6251 1.0885 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3830 1.2834 0.5016 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6920 0.3757 1.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 0.8509 -0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 0.5561 -1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 0.6794 -2.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 0.0995 -2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 -0.1717 -3.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 0.0665 -5.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 1.4244 -5.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 2.4517 -5.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 1.6188 -6.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9268 1.6268 -4.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 1.1164 -2.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 0.8437 -1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3713 1.8572 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5854 1.7759 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3598 0.5799 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5691 0.4507 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7737 -0.0428 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9464 1.9039 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2008 1.9510 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4755 0.7700 2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3333 -0.1579 2.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6786 0.1514 3.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9290 -1.5332 2.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2341 -0.1456 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 -1.4241 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 -1.1921 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 -0.6540 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 -1.7446 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -0.5399 -1.7206 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4466 -1.2242 -3.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -1.2337 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -1.2357 -2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6578 0.1485 1.6463 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6871 0.2276 2.5477 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9404 0.8469 1.9587 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5855 -0.3046 1.2541 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6418 -1.4401 1.5828 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3566 -2.7689 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4226 -2.7705 2.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1207 -1.0627 2.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4808 -0.0395 -0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7080 1.2788 3.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 2.6499 1.8586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 4.2651 1.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 2.3267 2.7209 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4127 0.5049 -1.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7335 -0.5593 -0.9868 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8459 -0.0270 1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8987 0.1447 3.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8552 -1.3908 2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4650 -1.0010 3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9502 0.9444 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9049 1.7522 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5692 1.4784 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4041 1.6539 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8484 -1.2965 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9289 -1.5348 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5420 -0.4514 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3788 -1.8071 3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8184 -2.6304 3.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6290 -4.9108 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6797 -5.7852 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3515 -5.2491 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 -1.7384 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 -1.1962 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4982 0.9997 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3505 2.0559 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 1.4126 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 -0.2533 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -1.3773 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 0.3049 2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 2.2661 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 3.0053 3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.4238 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 1.3497 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 -1.2113 -3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 0.4677 -3.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.7155 -5.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 0.0207 -6.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 2.6302 -4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 3.3768 -5.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 2.1175 -5.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 1.0622 -7.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 2.6883 -6.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 1.2852 -6.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1561 2.7389 -4.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 1.1779 -4.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0512 2.0552 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 2.8556 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 1.7267 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1092 2.7361 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7534 0.7635 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6223 0.7119 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2546 -0.9430 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4943 -0.1133 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1384 2.2503 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1347 2.4465 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0845 2.1386 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1263 2.9052 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7526 1.1829 3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9412 0.9724 3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5069 0.3944 4.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1886 -0.7539 4.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6876 -1.8290 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4961 -1.4836 3.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1607 -2.3068 2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4535 0.5812 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0457 -2.3215 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -1.6249 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 -2.2064 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -0.5012 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7476 -1.5180 -2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 -2.7396 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 -1.9766 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 -0.7717 -3.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 -1.0664 -3.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 -2.3210 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 -0.7399 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 -2.3349 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 -1.7063 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 -2.0020 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3925 0.7526 3.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7511 1.7079 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6121 -0.4957 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8320 -1.4059 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6167 -3.5204 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6191 -3.0098 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2644 -2.7120 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2398 0.5456 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2489 2.0459 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 2.7368 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 4.5266 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3849 1.6764 3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2290 -0.4048 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0577 -1.1568 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5139 0.4135 0.5679 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 2 0 12 14 1 0 14 15 1 0 10 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 17 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 28 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 50 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 58 59 1 6 58 60 1 0 60 61 1 0 49 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 27 72 1 0 26 73 1 0 25 74 1 0 5 75 1 0 4 76 1 0 3 77 1 0 7 2 1 0 19 9 1 0 29 24 1 0 61 33 1 0 69 63 1 0 40 33 1 0 58 41 1 0 56 44 1 0 53 45 1 0 1 78 1 0 1 79 1 0 1 80 1 0 2 81 1 1 3 82 1 1 4 83 1 6 5 84 1 1 6 85 1 6 9 86 1 0 10 87 1 1 11 88 1 0 11 89 1 0 15 90 1 0 15 91 1 0 15 92 1 0 17 93 1 6 18 94 1 6 19 95 1 1 20 96 1 0 21 97 1 0 23 98 1 0 23 99 1 0 24100 1 1 25101 1 6 26102 1 1 27103 1 6 28104 1 6 34105 1 0 34106 1 0 35107 1 0 35108 1 0 37109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 46122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 51130 1 0 51131 1 0 51132 1 0 52133 1 0 52134 1 0 52135 1 0 53136 1 0 54137 1 0 54138 1 0 55139 1 0 55140 1 0 57141 1 0 57142 1 0 57143 1 0 59144 1 0 59145 1 0 59146 1 0 60147 1 0 60148 1 0 61149 1 0 61150 1 0 63151 1 1 64152 1 6 65153 1 1 66154 1 6 67155 1 0 67156 1 0 68157 1 0 70158 1 0 71159 1 0 72160 1 0 73161 1 0 74162 1 0 75163 1 0 76164 1 0 77165 1 0 M END

Standard InCHIKey	WOXXEPMRJZSMBS-ZUTGWDQJSA-N
Standard InCHI	InChI=1S/C55H88O22/c1-24-34(58)37(61)41(65)46(71-24)76-44-27(20-33(57)69-9)72-45(43(67)39(44)63)70-23-29-36(60)38(62)42(66)48(74-29)77-49(68)55-18-16-50(2,3)21-26(55)25-10-11-31-52(6)14-13-32(75-47-40(64)35(59)28(22-56)73-47)51(4,5)30(52)12-15-54(31,8)53(25,7)17-19-55/h10,24,26-32,34-48,56,58-67H,11-23H2,1-9H3/t24-,26?,27-,28-,29-,30?,31?,32?,34+,35-,36-,37+,38+,39-,40+,41+,42-,43-,44?,45+,46-,47-,48-,52?,53+,54?,55?/m0/s1
SMILES	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC1[C@H](CC(=O)OC)O[C@H]([C@H]([C@@H]1O)O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC(=O)C12CCC(C)(C)CC2C2=CCC3C4(C)CCC(C(C)(C)C4CCC3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1100.58	Volume:	1068.303 ? Van der Waals volume.
Dense:	1.03	LogP:	1.882 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.872 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.077 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	51.0
TPSA:	339.74 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	11.0	Rings:	9.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.092	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.76	Fsp³:	0.927
MCE-18:	194.245 ? 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:	0.935	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.054 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.16	Promiscuous compounds:	0.007

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.263	MDCK Permeability:	-5.149
Pgp-inhibitor:	0.0	Pgp-substrate:	0.19
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):	0.0
20% Bioavailability (F20%):	0.003	30% Bioavailability (F30%):	0.388
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.774
Plasma Protein Binding (PPB):	69.346%	Volume Distribution (VD):	-0.31
Fu:	17.407% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.982
OATP1B3 inhibitor:	0.995	BCRP inhibitor:	0.0
BSEP inhibitor:	0.92

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:	0.0	CYP3A4-substrate:	0.001
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.953
HLM stability:	0.983 ? 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):

-0.188

Half-life (T1/2):

4.965

ADMET: Toxicity

hERG Blockers:	0.009	hERG Blockers (10um):	0.261
Human Hepatotoxicity (H-HT):	0.251	Drug-induced Liver Injury (DILI):	0.075
AMES Toxicity:	0.552	Rat Oral Acute Toxicity:	0.005
Maximum Recommended Daily Dose:	0.015	Skin Sensitization:	0.987
Carcinogencity:	0.001	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.13	Drug-induced Nephrotoxicity:	0.603
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.172
A549 Cytotoxicity:	0.388	Hek293 Cytotoxicity:	0.101
BCF:	1.435 ? 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:	4.628 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.409 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	5.312 ? 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
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[17125224]
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	leaves	n.a.	n.a.	PMID[27400231]
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	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 NPC214458 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	21311
0.1-0.2	24134
0.2-0.3	3158
0.3-0.4	727
0.4-0.5	314
0.5-0.6	104
0.6-0.7	56
0.7-0.8	0
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.835	Intermediate Similarity	NPC295823
0.835	Intermediate Similarity	NPC174720
0.835	Intermediate Similarity	NPC475467
0.8041	Intermediate Similarity	NPC48499
0.787	Intermediate Similarity	NPC60557
0.787	Intermediate Similarity	NPC67857
0.7818	Intermediate Similarity	NPC135904
0.7748	Intermediate Similarity	NPC475160
0.7748	Intermediate Similarity	NPC473714
0.7679	Intermediate Similarity	NPC488560
0.7664	Intermediate Similarity	NPC241909
0.7456	Intermediate Similarity	NPC481080
0.7451	Intermediate Similarity	NPC249848
0.7451	Intermediate Similarity	NPC107966
0.7391	Intermediate Similarity	NPC476068
0.7358	Intermediate Similarity	NPC63159
0.7333	Intermediate Similarity	NPC104071
0.7288	Intermediate Similarity	NPC305981
0.7265	Intermediate Similarity	NPC258617
0.7264	Intermediate Similarity	NPC102439
0.7248	Intermediate Similarity	NPC481079
0.7232	Intermediate Similarity	NPC76972
0.7232	Intermediate Similarity	NPC469782
0.7232	Intermediate Similarity	NPC204414
0.7227	Intermediate Similarity	NPC261506
0.7227	Intermediate Similarity	NPC4328
0.7203	Intermediate Similarity	NPC43550
0.7196	Intermediate Similarity	NPC148417
0.7184	Intermediate Similarity	NPC235405
0.717	Intermediate Similarity	NPC30735
0.7168	Intermediate Similarity	NPC192600
0.7143	Intermediate Similarity	NPC236638
0.7143	Intermediate Similarity	NPC294453
0.7119	Intermediate Similarity	NPC41061
0.7119	Intermediate Similarity	NPC227551
0.7075	Intermediate Similarity	NPC112352
0.7049	Intermediate Similarity	NPC250247
0.7048	Intermediate Similarity	NPC295371
0.7037	Intermediate Similarity	NPC235438
0.7018	Intermediate Similarity	NPC79643
0.6983	Remote Similarity	NPC100639
0.6961	Remote Similarity	NPC214484
0.6944	Remote Similarity	NPC46665
0.6897	Remote Similarity	NPC155410
0.686	Remote Similarity	NPC481081
0.681	Remote Similarity	NPC165204
0.6792	Remote Similarity	NPC473373
0.6752	Remote Similarity	NPC123199
0.6731	Remote Similarity	NPC29069
0.6695	Remote Similarity	NPC470218
0.6667	Remote Similarity	NPC298034
0.6667	Remote Similarity	NPC71065
0.6639	Remote Similarity	NPC65105
0.6606	Remote Similarity	NPC223301
0.6606	Remote Similarity	NPC171544
0.6585	Remote Similarity	NPC202828
0.6585	Remote Similarity	NPC119592
0.6574	Remote Similarity	NPC39211
0.656	Remote Similarity	NPC224381
0.6542	Remote Similarity	NPC475516
0.6518	Remote Similarity	NPC297263
0.6514	Remote Similarity	NPC469946
0.6486	Remote Similarity	NPC10607
0.6404	Remote Similarity	NPC281148
0.6404	Remote Similarity	NPC114484
0.6393	Remote Similarity	NPC57484
0.6356	Remote Similarity	NPC475287
0.6349	Remote Similarity	NPC70809
0.6339	Remote Similarity	NPC40775
0.6321	Remote Similarity	NPC90856
0.629	Remote Similarity	NPC475514
0.6283	Remote Similarity	NPC475591
0.6283	Remote Similarity	NPC236870
0.6261	Remote Similarity	NPC104372
0.624	Remote Similarity	NPC293330
0.6239	Remote Similarity	NPC481078
0.6239	Remote Similarity	NPC187290
0.6228	Remote Similarity	NPC222580
0.6216	Remote Similarity	NPC76497
0.621	Remote Similarity	NPC110633
0.6195	Remote Similarity	NPC251768
0.6172	Remote Similarity	NPC220160
0.6154	Remote Similarity	NPC80986
0.6126	Remote Similarity	NPC157868
0.6107	Remote Similarity	NPC480422
0.6102	Remote Similarity	NPC31838
0.6071	Remote Similarity	NPC473343
0.6068	Remote Similarity	NPC301449
0.6068	Remote Similarity	NPC601290
0.6063	Remote Similarity	NPC136768
0.6053	Remote Similarity	NPC159309
0.6053	Remote Similarity	NPC101744
0.6053	Remote Similarity	NPC473459
0.6053	Remote Similarity	NPC86222
0.6038	Remote Similarity	NPC128925
0.6018	Remote Similarity	NPC192791
0.5972	Remote Similarity	NPC469776
0.5959	Remote Similarity	NPC32723
0.5929	Remote Similarity	NPC161674
0.5918	Remote Similarity	NPC481323
0.5918	Remote Similarity	NPC469778
0.5913	Remote Similarity	NPC173859
0.5913	Remote Similarity	NPC148603
0.5865	Remote Similarity	NPC237503
0.5839	Remote Similarity	NPC135334
0.5826	Remote Similarity	NPC109588
0.5826	Remote Similarity	NPC160415
0.5826	Remote Similarity	NPC309714
0.5825	Remote Similarity	NPC167383
0.5818	Remote Similarity	NPC78046
0.58	Remote Similarity	NPC481324
0.5776	Remote Similarity	NPC164389
0.5776	Remote Similarity	NPC488526
0.5776	Remote Similarity	NPC480475
0.5769	Remote Similarity	NPC309223
0.5763	Remote Similarity	NPC134835
0.5752	Remote Similarity	NPC173583
0.5727	Remote Similarity	NPC204458
0.5726	Remote Similarity	NPC68175
0.5702	Remote Similarity	NPC473826
0.5678	Remote Similarity	NPC475504
0.5676	Remote Similarity	NPC1046
0.5649	Remote Similarity	NPC295941
0.5645	Remote Similarity	NPC123522
0.5597	Remote Similarity	NPC102505
0.5597	Remote Similarity	NPC480417
0.5597	Remote Similarity	NPC488514
0.5583	Remote Similarity	NPC73318
0.5581	Remote Similarity	NPC286457
0.5574	Remote Similarity	NPC104137
0.5574	Remote Similarity	NPC26626
0.5565	Remote Similarity	NPC473884
0.5565	Remote Similarity	NPC470512
0.5556	Remote Similarity	NPC480419
0.5545	Remote Similarity	NPC209894
0.5541	Remote Similarity	NPC469775
0.5533	Remote Similarity	NPC469774
0.5524	Remote Similarity	NPC45606
0.5517	Remote Similarity	NPC263756
0.5517	Remote Similarity	NPC213674
0.5512	Remote Similarity	NPC471550
0.5493	Remote Similarity	NPC472268
0.5492	Remote Similarity	NPC96641
0.5492	Remote Similarity	NPC163183
0.5478	Remote Similarity	NPC150400
0.547	Remote Similarity	NPC242840
0.5462	Remote Similarity	NPC480418
0.5462	Remote Similarity	NPC13998
0.5455	Remote Similarity	NPC256798
0.5433	Remote Similarity	NPC475209
0.5425	Remote Similarity	NPC100925
0.5423	Remote Similarity	NPC297950
0.542	Remote Similarity	NPC470876
0.5417	Remote Similarity	NPC609763
0.5391	Remote Similarity	NPC139894
0.5372	Remote Similarity	NPC469821
0.5372	Remote Similarity	NPC601659
0.5366	Remote Similarity	NPC480473
0.5366	Remote Similarity	NPC480474
0.536	Remote Similarity	NPC114287
0.5355	Remote Similarity	NPC469777
0.5354	Remote Similarity	NPC470911
0.5345	Remote Similarity	NPC58448
0.5333	Remote Similarity	NPC470515
0.5323	Remote Similarity	NPC36831
0.5299	Remote Similarity	NPC302543
0.528	Remote Similarity	NPC470915
0.5267	Remote Similarity	NPC21691
0.5263	Remote Similarity	NPC161717
0.5254	Remote Similarity	NPC471547
0.5253	Remote Similarity	NPC469772
0.525	Remote Similarity	NPC473401
0.5248	Remote Similarity	NPC475368
0.5234	Remote Similarity	NPC475899
0.5214	Remote Similarity	NPC480420
0.5207	Remote Similarity	NPC105800
0.5197	Remote Similarity	NPC268184
0.5191	Remote Similarity	NPC85154
0.5188	Remote Similarity	NPC469773
0.5175	Remote Similarity	NPC189884
0.5175	Remote Similarity	NPC138334
0.517	Remote Similarity	NPC220838
0.5167	Remote Similarity	NPC471548
0.5164	Remote Similarity	NPC470513
0.5154	Remote Similarity	NPC191827
0.5132	Remote Similarity	NPC472269
0.5122	Remote Similarity	NPC64715
0.5113	Remote Similarity	NPC473452
0.5091	Remote Similarity	NPC306746
0.5091	Remote Similarity	NPC199457
0.5086	Remote Similarity	NPC475208
0.5083	Remote Similarity	NPC75417
0.5077	Remote Similarity	NPC309907
0.5071	Remote Similarity	NPC8524
0.5051	Remote Similarity	NPC162107
0.5051	Remote Similarity	NPC46912
0.5045	Remote Similarity	NPC68419
0.5043	Remote Similarity	NPC250089
0.5043	Remote Similarity	NPC136877
0.5043	Remote Similarity	NPC157530

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC214458 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7298
0.1-0.2	1797
0.2-0.3	51
0.3-0.4	4
0.4-0.5	0
0.5-0.6	0
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
		NPD

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