NPASS Compound

Natural Product: NPC95103

Natural Product ID	NPC95103
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ANQIEVFGUHZDQN-WQXHJAQXSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101693300
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 170180 0 0 0 0 0 0 0 0999 V2000 12.6912 4.5931 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5152 4.2760 0.7880 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6541 4.5998 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0526 3.3905 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7289 2.2801 -0.0721 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5106 1.0044 -0.8691 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8591 0.2742 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5662 0.2383 -0.0243 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3131 1.1967 1.1493 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8771 0.9698 1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4710 -0.2136 0.7852 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0284 -0.4849 0.6339 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4610 -0.8000 1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1047 -1.4005 2.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 -2.6116 1.0704 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9074 -3.4528 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 -3.8066 -0.0127 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9451 -3.9219 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3409 -3.3689 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -2.1690 -0.3293 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5821 -1.0878 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8920 -1.7156 -0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5563 -1.5827 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9445 -1.1114 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8685 -1.7052 -1.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1723 0.0814 -0.5529 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6027 1.3365 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -2.9769 -0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -3.5765 -0.0858 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0637 -3.1671 1.0382 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5267 -2.9823 0.5982 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6952 -2.2576 -0.6759 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4925 -2.3612 -1.6011 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2440 -1.0741 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -0.6823 -0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 -3.4635 -1.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 -0.9452 -0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -0.6115 -1.1744 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5231 -0.4359 -0.3050 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3114 0.7110 -0.7950 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4373 1.9911 -0.7673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1087 1.7253 -1.3813 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9600 2.1653 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 2.2370 -1.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 0.4902 -1.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1359 2.9200 -1.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4161 1.0163 -0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5394 1.2537 -0.8342 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6277 0.2946 -0.5527 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9632 0.9628 -0.9479 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1738 2.1152 -0.0181 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8569 2.7852 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9390 2.5900 -0.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1367 3.0073 -0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2496 3.1018 0.3195 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5486 4.5266 0.6505 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5263 4.9975 -0.3773 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0062 6.1648 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8153 7.2429 -0.3075 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6829 3.7589 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4006 2.6871 -0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7282 5.3894 0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0411 4.6845 1.9479 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9515 0.0263 -0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5279 -0.8614 -1.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2786 -1.5963 -0.3435 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3104 -2.2806 0.8757 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6987 -2.3583 1.4038 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8228 -3.5087 2.3892 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5658 -4.7979 1.6697 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5633 -4.5948 0.5737 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1980 -4.7440 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0135 -5.8947 -0.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 -3.5142 0.6989 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1807 -5.8207 2.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0979 -3.4998 2.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9307 -1.1551 2.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -2.2182 1.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 -4.1900 2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4993 2.4459 0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6854 2.0833 0.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8474 2.7961 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9921 5.6242 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5983 4.6609 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8616 3.8930 2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4842 4.8548 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8991 5.3896 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3287 5.0989 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8545 2.9649 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1556 3.6403 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 1.1821 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2639 0.3761 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6620 -0.7897 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5327 0.6944 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9196 -0.7412 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0091 1.0314 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2501 1.8740 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8759 0.7262 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9540 -1.1092 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 0.3439 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 -1.4948 2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 0.1473 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9464 -1.8305 3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2754 -0.7203 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0082 -3.2083 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 -4.3793 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -2.9041 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 -4.8383 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 -4.9602 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -3.3665 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 -3.1579 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -4.1446 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 -0.6126 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -0.2598 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 -1.4496 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 -2.5291 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0395 -0.8647 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6141 -2.5984 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0662 1.0014 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8310 1.8222 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3398 2.0900 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -4.6789 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -2.2113 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -3.9674 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 -2.7326 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 -2.5637 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -0.2396 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 -1.1299 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 0.1556 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 -1.4791 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 -0.3262 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6364 0.5812 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3258 2.3758 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 2.4440 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 1.5581 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 3.1881 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 2.2931 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0413 2.7650 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2167 1.1205 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7358 0.0898 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8351 1.2673 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5775 1.7111 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3777 2.4013 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9600 3.8801 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1892 2.4465 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6174 5.1251 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8119 6.4872 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1307 5.9346 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6481 7.6693 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7496 3.7462 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9676 3.7885 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2996 4.6510 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4707 5.2582 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8431 -0.5381 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4481 -1.1840 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 -1.6374 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4546 -2.3960 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0806 -3.3537 3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5222 -5.1335 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 -5.5023 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3935 -4.8699 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8256 -3.9025 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5132 -6.7111 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2064 -6.0040 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4471 -4.4294 3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8311 -1.2246 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -2.6139 2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6234 -4.0696 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3463 2.5917 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5462 2.5036 1.5299 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 1 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 2 0 24 26 1 0 26 27 1 6 17 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 33 36 1 0 32 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 43 44 1 0 42 45 1 0 41 46 1 0 40 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 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 57 60 1 0 60 61 1 0 57 62 1 1 56 63 1 0 50 64 1 0 49 65 1 0 39 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 71 74 1 0 70 75 1 0 69 76 1 0 68 77 1 0 31 78 1 0 30 79 1 0 9 80 1 0 5 81 1 1 81 82 1 0 82 2 1 0 80 5 1 0 26 8 1 0 36 29 1 0 45 38 1 0 53 48 1 0 61 55 1 0 74 67 1 0 26 11 1 0 22 12 1 0 20 15 1 0 1 83 1 0 1 84 1 0 1 85 1 0 2 86 1 6 3 87 1 0 3 88 1 0 4 89 1 0 4 90 1 0 6 91 1 6 7 92 1 0 7 93 1 0 7 94 1 0 8 95 1 1 9 96 1 1 10 97 1 0 10 98 1 0 11 99 1 1 12100 1 6 13101 1 0 13102 1 0 14103 1 0 14104 1 0 15105 1 1 16106 1 0 16107 1 0 17108 1 1 18109 1 0 18110 1 0 19111 1 0 19112 1 0 21113 1 0 21114 1 0 21115 1 0 22116 1 1 23117 1 0 23118 1 0 27119 1 0 27120 1 0 27121 1 0 29122 1 1 30123 1 1 31124 1 6 32125 1 6 33126 1 6 34127 1 0 34128 1 0 35129 1 0 38130 1 6 39131 1 1 40132 1 6 41133 1 1 42134 1 6 43135 1 0 43136 1 0 44137 1 0 46138 1 0 48139 1 6 49140 1 1 50141 1 6 51142 1 1 52143 1 0 52144 1 0 55145 1 1 56146 1 1 58147 1 0 58148 1 0 59149 1 0 60150 1 0 60151 1 0 62152 1 0 63153 1 0 64154 1 0 65155 1 0 67156 1 1 68157 1 6 69158 1 1 70159 1 6 71160 1 1 72161 1 0 72162 1 0 73163 1 0 75164 1 0 76165 1 0 77166 1 0 78167 1 0 79168 1 0 82169 1 0 82170 1 0 M END

Standard InCHIKey	ANQIEVFGUHZDQN-WQXHJAQXSA-N
Standard InCHI	InChI=1S/C55H88O27/c1-21-7-10-55(73-17-21)22(2)34-28(82-55)12-27-25-6-5-23-11-24(8-9-52(23,3)26(25)13-33(60)53(27,34)4)74-48-42(68)39(65)43(31(16-58)77-48)79-50-45(81-49-41(67)38(64)35(61)29(14-56)75-49)44(37(63)30(15-57)76-50)80-47-40(66)36(62)32(18-71-47)78-51-46(69)54(70,19-59)20-72-51/h21-32,34-51,56-59,61-70H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28+,29-,30-,31-,32-,34+,35-,36+,37-,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48-,49+,50+,51+,52+,53-,54-,55-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC(=O)[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O[C@H]3[C@@H]([C@@](CO)(CO3)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1180.55	Volume:	1100.414 ? Van der Waals volume.
Dense:	1.073	LogP:	0.185 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.982 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.183 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	60.0
TPSA:	411.05 ? Topological Polar Surface Area.	H-Bond Acceptor:	27.0
H-Bond Donor:	14.0	Rings:	11.0
Heavy Atoms:	27.0

MedChem Properties

QED Drug-Likeness Score:	0.073	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.709	Fsp³:	0.982
MCE-18:	292.147 ? 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:	0.566	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:	0.376	Promiscuous compounds:	0.54

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.854	MDCK Permeability:	-5.066
Pgp-inhibitor:	0.0	Pgp-substrate:	0.96
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%):	0.769	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.01
Plasma Protein Binding (PPB):	37.785%	Volume Distribution (VD):	-0.47
Fu:	52.385% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.081
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.015	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:	0.681
HLM stability:	0.003 ? 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):

-0.229

Half-life (T1/2):

3.113

ADMET: Toxicity

hERG Blockers:	0.002	hERG Blockers (10um):	0.002
Human Hepatotoxicity (H-HT):	0.851	Drug-induced Liver Injury (DILI):	0.999
AMES Toxicity:	0.999	Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.003	Skin Sensitization:	1.0
Carcinogencity:	0.223	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.73	Drug-induced Nephrotoxicity:	0.975
Genotoxicity:	0.028	RPMI-8226 Immunitoxicity:	0.499
A549 Cytotoxicity:	0.999	Hek293 Cytotoxicity:	0.989
BCF:	1.026 ? 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:	3.291 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.539 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.623 ? 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
NPO27348	Wyethia glabra	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27348	Wyethia glabra	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27583	Senecio uspallatensis	Species	Asteraceae	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 NPC95103 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	26906
0.1-0.2	20145
0.2-0.3	2275
0.3-0.4	377
0.4-0.5	71
0.5-0.6	55
0.6-0.7	21
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8393	Intermediate Similarity	NPC233433
0.8051	Intermediate Similarity	NPC220836
0.7797	Intermediate Similarity	NPC94086
0.7797	Intermediate Similarity	NPC473817
0.7699	Intermediate Similarity	NPC475319
0.7345	Intermediate Similarity	NPC92890
0.7155	Intermediate Similarity	NPC97700
0.7155	Intermediate Similarity	NPC30856
0.7	Intermediate Similarity	NPC108072
0.6885	Remote Similarity	NPC132080
0.6864	Remote Similarity	NPC184617
0.6692	Remote Similarity	NPC305771
0.6692	Remote Similarity	NPC94072
0.6692	Remote Similarity	NPC169816
0.6667	Remote Similarity	NPC83137
0.6639	Remote Similarity	NPC232037
0.6613	Remote Similarity	NPC92297
0.6579	Remote Similarity	NPC215408
0.6557	Remote Similarity	NPC116756
0.6496	Remote Similarity	NPC475351
0.6462	Remote Similarity	NPC15918
0.646	Remote Similarity	NPC206003
0.646	Remote Similarity	NPC473610
0.6452	Remote Similarity	NPC470864
0.6441	Remote Similarity	NPC202898
0.6385	Remote Similarity	NPC273002
0.6328	Remote Similarity	NPC470866
0.625	Remote Similarity	NPC325828
0.6154	Remote Similarity	NPC107962
0.6129	Remote Similarity	NPC115165
0.5983	Remote Similarity	NPC107188
0.5948	Remote Similarity	NPC250393
0.594	Remote Similarity	NPC473505
0.5906	Remote Similarity	NPC475625
0.5891	Remote Similarity	NPC476112
0.5891	Remote Similarity	NPC307534
0.5887	Remote Similarity	NPC51172
0.5887	Remote Similarity	NPC49032
0.5846	Remote Similarity	NPC477811
0.5833	Remote Similarity	NPC125324
0.5833	Remote Similarity	NPC481189
0.5786	Remote Similarity	NPC481190
0.576	Remote Similarity	NPC249553
0.5734	Remote Similarity	NPC329807
0.5714	Remote Similarity	NPC211354
0.5685	Remote Similarity	NPC329727
0.5682	Remote Similarity	NPC31896
0.5669	Remote Similarity	NPC98018
0.5669	Remote Similarity	NPC284104
0.5669	Remote Similarity	NPC103616
0.5659	Remote Similarity	NPC473518
0.5645	Remote Similarity	NPC473601
0.5634	Remote Similarity	NPC330026
0.5615	Remote Similarity	NPC232611
0.561	Remote Similarity	NPC160426
0.5581	Remote Similarity	NPC470863
0.553	Remote Similarity	NPC470862
0.5508	Remote Similarity	NPC234352
0.5507	Remote Similarity	NPC210569
0.5489	Remote Similarity	NPC84111
0.5489	Remote Similarity	NPC287483
0.5489	Remote Similarity	NPC470865
0.5474	Remote Similarity	NPC477807
0.5469	Remote Similarity	NPC128572
0.5447	Remote Similarity	NPC6295
0.5424	Remote Similarity	NPC297348
0.5424	Remote Similarity	NPC249204
0.5424	Remote Similarity	NPC48339
0.5424	Remote Similarity	NPC177834
0.5424	Remote Similarity	NPC141769
0.5424	Remote Similarity	NPC477547
0.5391	Remote Similarity	NPC300557
0.5271	Remote Similarity	NPC182900
0.5235	Remote Similarity	NPC329820
0.5234	Remote Similarity	NPC602423
0.5214	Remote Similarity	NPC477808
0.5207	Remote Similarity	NPC477451
0.5203	Remote Similarity	NPC19400
0.5194	Remote Similarity	NPC477809
0.5145	Remote Similarity	NPC470867
0.5145	Remote Similarity	NPC262050
0.5116	Remote Similarity	NPC475643
0.5115	Remote Similarity	NPC151134
0.5075	Remote Similarity	NPC309278
0.5069	Remote Similarity	NPC263359

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC95103 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7840
0.1-0.2	1262
0.2-0.3	41
0.3-0.4	5
0.4-0.5	0
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
0.625	Remote Similarity	NPD8171	Phase 2
0.5966	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