NPASS Compound

Natural Product: NPC134703

Natural Product ID	NPC134703
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	SQTXWPFDWYWSHR-AAEKFYNJSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	102580978
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 179188 0 0 0 0 0 0 0 0999 V2000 10.2894 -1.1086 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6713 0.1459 0.7858 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6540 1.3500 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4166 1.7601 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2433 2.2246 0.0174 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6109 1.3310 1.0011 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0016 1.8407 2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1251 1.6178 0.9000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0310 2.3157 -0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1928 1.3430 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2621 0.8091 -0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4064 -0.3472 -0.6363 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5495 0.0200 -1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -0.4401 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -1.2096 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -1.6463 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -1.1510 0.4752 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4829 -1.1386 1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -2.0602 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 -1.6639 0.2889 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2211 -2.9411 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -0.5600 0.5720 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3152 -0.7736 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3781 0.2398 2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 0.4364 0.8229 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9475 -0.8720 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -1.7676 0.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 -0.9417 0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7802 -1.4369 -0.3200 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9360 -0.5042 -0.3985 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2106 0.2218 0.9476 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9451 0.5876 1.6177 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1290 1.2346 2.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8392 0.4248 3.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2307 -0.6231 1.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0188 1.3079 0.6837 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3211 1.0222 1.1402 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8075 2.1411 1.9685 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3424 2.2011 2.1142 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8472 2.1129 0.6799 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3911 0.7543 0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1785 0.1892 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5003 0.0777 -0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0401 0.8867 -0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1879 2.2389 0.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5937 3.3221 -0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4133 3.0312 -1.4276 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.8628 2.7703 -1.1978 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.4508 3.5991 -0.0876 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.4891 3.8648 1.0245 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.5094 2.7715 2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8775 2.5741 2.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2430 4.2199 0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0148 4.7848 -0.6063 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2064 1.4450 -1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3540 4.2007 -2.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6243 3.4031 2.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2062 2.2155 3.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1158 -1.1760 -0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 -1.6255 -1.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 -2.9238 -2.0077 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0708 -3.0264 -3.2753 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6942 -4.3028 -4.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3324 -5.3698 -3.0261 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1348 -4.9161 -2.2302 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2923 -5.4518 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0202 -3.5307 -2.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9993 -6.5471 -3.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7220 -4.7552 -4.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 -3.1881 -2.9244 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2503 2.5110 -0.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4851 3.5140 0.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1363 -0.0440 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9817 -0.1664 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3093 -0.3240 0.5318 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8960 -1.5731 -0.0435 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4000 -1.5968 -0.0824 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8918 -0.2486 -0.6145 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3293 0.7825 0.3635 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8924 2.1460 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6715 2.4469 -1.3028 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9642 0.8403 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2720 -0.1942 -0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8263 -2.5435 -1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5039 -2.6737 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1559 -1.9246 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3082 -0.9208 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0748 -1.3256 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0785 0.1469 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4227 1.1516 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0888 2.2515 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6903 2.5086 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0691 0.8743 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8556 0.2852 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2325 0.9463 3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 2.3919 2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 2.4503 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 2.2748 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 3.2608 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 1.9608 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 0.5713 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 1.5967 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9576 -1.2516 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 1.1459 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 -0.3323 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -0.0887 -2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -1.2483 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 -2.7480 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6883 -0.0671 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -1.5156 2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 -0.1053 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 -3.0661 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -2.2149 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 -3.6764 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 -3.4110 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 -2.8400 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 0.3792 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 -1.8318 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 -0.6701 2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 1.2202 2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 -0.0936 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4694 -0.9262 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5562 -1.1132 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1614 -1.6746 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3210 0.0503 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1083 -2.4430 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 0.3068 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 -0.5133 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.2345 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 1.2826 3.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5478 2.2338 2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1767 0.9669 4.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3990 0.0569 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5614 3.1037 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6489 1.3098 2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2502 2.8767 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4447 0.0546 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8043 -0.8432 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0929 0.7975 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6723 -0.8432 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6859 3.8996 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0081 2.2391 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4165 3.0918 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3171 3.0268 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8908 4.7775 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1629 1.8225 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0286 3.1002 2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2344 1.7421 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8784 5.4856 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1773 1.0196 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6191 4.9924 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0579 3.4804 3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6557 1.7591 3.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2560 -1.9434 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8026 -3.5395 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8976 -2.1792 -3.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 -4.0461 -4.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 -5.4889 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1743 -5.2907 -2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3189 -5.8407 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 -4.6563 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 -6.2488 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5843 -7.3133 -3.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0399 -4.0896 -5.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9362 -2.3965 -3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3973 3.8253 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4846 0.8207 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1423 -0.9296 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3707 -0.3586 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5537 -1.7320 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8664 -1.7475 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4343 -0.0140 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5650 0.5065 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9648 2.2221 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3296 2.9191 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2963 3.3457 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5403 0.5660 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1702 -3.2746 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5888 -3.4689 0.1762 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 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 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 42 43 1 0 41 44 1 0 40 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 50 53 1 0 49 54 1 0 48 55 1 0 47 56 1 0 39 57 1 0 38 58 1 0 30 59 1 0 29 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 65 67 1 0 64 68 1 0 63 69 1 0 62 70 1 0 9 71 1 0 5 72 1 1 2 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 79 82 1 0 78 83 1 0 77 84 1 0 76 85 1 0 71 5 1 0 82 75 1 0 25 8 1 0 35 28 1 0 44 37 1 0 53 46 1 0 67 61 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 1 3 90 1 0 3 91 1 0 4 92 1 0 4 93 1 0 6 94 1 6 7 95 1 0 7 96 1 0 7 97 1 0 8 98 1 1 9 99 1 1 10100 1 0 10101 1 0 11102 1 1 12103 1 6 13104 1 0 13105 1 0 14106 1 0 16107 1 0 16108 1 0 17109 1 6 18110 1 0 18111 1 0 19112 1 0 19113 1 0 21114 1 0 21115 1 0 21116 1 0 22117 1 1 23118 1 0 23119 1 0 24120 1 0 24121 1 0 26122 1 0 26123 1 0 26124 1 0 28125 1 6 29126 1 1 30127 1 6 31128 1 1 32129 1 6 33130 1 0 33131 1 0 34132 1 0 37133 1 1 38134 1 6 39135 1 1 40136 1 6 41137 1 1 42138 1 0 42139 1 0 43140 1 0 46141 1 6 47142 1 6 48143 1 6 49144 1 1 50145 1 1 51146 1 0 51147 1 0 52148 1 0 54149 1 0 55150 1 0 56151 1 0 57152 1 0 58153 1 0 59154 1 0 61155 1 1 62156 1 6 63157 1 6 64158 1 1 65159 1 6 66160 1 0 66161 1 0 66162 1 0 68163 1 0 69164 1 0 70165 1 0 72166 1 0 73167 1 0 73168 1 0 75169 1 1 76170 1 6 77171 1 1 78172 1 6 79173 1 1 80174 1 0 80175 1 0 81176 1 0 83177 1 0 84178 1 0 85179 1 0 M END

Standard InCHIKey	SQTXWPFDWYWSHR-AAEKFYNJSA-N
Standard InCHI	InChI=1S/C57H94O28/c1-21(20-75-50-42(69)39(66)36(63)30(16-58)78-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)77-54-49(84-51-43(70)38(65)35(62)23(3)76-51)46(73)48(33(19-61)81-54)83-53-45(72)41(68)47(32(18-60)80-53)82-52-44(71)40(67)37(64)31(17-59)79-52/h6,21-23,25-54,58-74H,7-20H2,1-5H3/t21-,22+,23+,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-/m1/s1
SMILES	C[C@H](CC[C@@]1([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]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)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:	1226.59	Volume:	1152.353 ? Van der Waals volume.
Dense:	1.064	LogP:	-0.301 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.533 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.565 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	18.0	Rigid Bonds:	54.0
TPSA:	445.44 ? Topological Polar Surface Area.	H-Bond Acceptor:	28.0
H-Bond Donor:	17.0	Rings:	10.0
Heavy Atoms:	28.0

MedChem Properties

QED Drug-Likeness Score:	0.057	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.289	Fsp³:	0.965
MCE-18:	200.75 ? 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:	0.519	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? 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:	0.415	Promiscuous compounds:	0.046

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.221	MDCK Permeability:	-4.98
Pgp-inhibitor:	0.0	Pgp-substrate:	0.993
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):	0.977
20% Bioavailability (F20%):	0.163	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.001
Plasma Protein Binding (PPB):	30.461%	Volume Distribution (VD):	-0.38
Fu:	46.889% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.024
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:	0.002	CYP3A4-substrate:	0.518
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.837
HLM stability:	0.007 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-1.082

Half-life (T1/2):

4.558

ADMET: Toxicity

hERG Blockers:	0.002	hERG Blockers (10um):	0.002
Human Hepatotoxicity (H-HT):	0.594	Drug-induced Liver Injury (DILI):	0.975
AMES Toxicity:	0.986	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.004	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.485	Drug-induced Nephrotoxicity:	0.97
Genotoxicity:	0.012	RPMI-8226 Immunitoxicity:	0.313
A549 Cytotoxicity:	0.975	Hek293 Cytotoxicity:	0.769
BCF:	1.247 ? 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:	3.297 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.463 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.563 ? 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
NPO9436	Dioscorea parviflora	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9436	Dioscorea parviflora	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9436	Dioscorea parviflora	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]

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 NPC134703 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	24552
0.1-0.2	21763
0.2-0.3	2643
0.3-0.4	702
0.4-0.5	100
0.5-0.6	43
0.6-0.7	33
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
0.9583	High Similarity	NPC247037
0.9579	High Similarity	NPC73243
0.9579	High Similarity	NPC244086
0.9579	High Similarity	NPC84956
0.9394	High Similarity	NPC23808
0.9394	High Similarity	NPC87998
0.91	High Similarity	NPC249265
0.8283	Intermediate Similarity	NPC98696
0.8058	Intermediate Similarity	NPC102016
0.8058	Intermediate Similarity	NPC95051
0.7685	Intermediate Similarity	NPC218571
0.7685	Intermediate Similarity	NPC487615
0.7619	Intermediate Similarity	NPC475182
0.7431	Intermediate Similarity	NPC194207
0.7431	Intermediate Similarity	NPC22779
0.7321	Intermediate Similarity	NPC308140
0.7273	Intermediate Similarity	NPC254255
0.7248	Intermediate Similarity	NPC486386
0.713	Intermediate Similarity	NPC480555
0.713	Intermediate Similarity	NPC150372
0.7105	Intermediate Similarity	NPC232054
0.7019	Intermediate Similarity	NPC94272
0.6852	Remote Similarity	NPC470433
0.6852	Remote Similarity	NPC46190
0.6852	Remote Similarity	NPC171073
0.6786	Remote Similarity	NPC269297
0.6786	Remote Similarity	NPC222202
0.6726	Remote Similarity	NPC475333
0.6726	Remote Similarity	NPC224098
0.6726	Remote Similarity	NPC208383
0.6638	Remote Similarity	NPC480553
0.6636	Remote Similarity	NPC122819
0.6577	Remote Similarity	NPC6806
0.6486	Remote Similarity	NPC248746
0.6466	Remote Similarity	NPC480554
0.6415	Remote Similarity	NPC476538
0.6415	Remote Similarity	NPC476539
0.6364	Remote Similarity	NPC480556
0.6311	Remote Similarity	NPC224314
0.6303	Remote Similarity	NPC287885
0.6296	Remote Similarity	NPC485601
0.6283	Remote Similarity	NPC42171
0.6239	Remote Similarity	NPC470432
0.6239	Remote Similarity	NPC230507
0.6195	Remote Similarity	NPC477809
0.619	Remote Similarity	NPC291203
0.619	Remote Similarity	NPC217205
0.6174	Remote Similarity	NPC98018
0.6174	Remote Similarity	NPC284104
0.6174	Remote Similarity	NPC103616
0.6154	Remote Similarity	NPC309278
0.6095	Remote Similarity	NPC485602
0.6068	Remote Similarity	NPC470863
0.6058	Remote Similarity	NPC165439
0.6017	Remote Similarity	NPC13193
0.5982	Remote Similarity	NPC113044
0.5982	Remote Similarity	NPC283829
0.5982	Remote Similarity	NPC161676
0.5946	Remote Similarity	NPC15249
0.5946	Remote Similarity	NPC25455
0.5882	Remote Similarity	NPC32361
0.5877	Remote Similarity	NPC486388
0.5862	Remote Similarity	NPC300557
0.5862	Remote Similarity	NPC124677
0.5826	Remote Similarity	NPC265275
0.582	Remote Similarity	NPC84111
0.582	Remote Similarity	NPC287483
0.582	Remote Similarity	NPC470865
0.5804	Remote Similarity	NPC306991
0.5714	Remote Similarity	NPC51520
0.5714	Remote Similarity	NPC485600
0.5714	Remote Similarity	NPC303069
0.5702	Remote Similarity	NPC305423
0.569	Remote Similarity	NPC602423
0.5678	Remote Similarity	NPC150057
0.5678	Remote Similarity	NPC147753
0.5667	Remote Similarity	NPC475550
0.5625	Remote Similarity	NPC477808
0.562	Remote Similarity	NPC470861
0.5586	Remote Similarity	NPC476540
0.5586	Remote Similarity	NPC476541
0.5565	Remote Similarity	NPC477811
0.5526	Remote Similarity	NPC6295
0.5514	Remote Similarity	NPC486114
0.544	Remote Similarity	NPC92297
0.5413	Remote Similarity	NPC181845
0.5333	Remote Similarity	NPC249553
0.5299	Remote Similarity	NPC470748
0.5299	Remote Similarity	NPC14704
0.5263	Remote Similarity	NPC19400
0.5238	Remote Similarity	NPC486384
0.5156	Remote Similarity	NPC31896
0.5152	Remote Similarity	NPC273002
0.5128	Remote Similarity	NPC485595
0.5115	Remote Similarity	NPC248202
0.5083	Remote Similarity	NPC40440
0.5043	Remote Similarity	NPC295980
0.5042	Remote Similarity	NPC600116

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC134703 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7728
0.1-0.2	1347
0.2-0.3	68
0.3-0.4	3
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
0.6636	Remote Similarity	NPD8449	Approved
0.5678	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