NPASS Compound

Natural Product: NPC15918

Natural Product ID	NPC15918
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	CNMYNNHCJIXXHG-GKTFVHBMSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL455239
PubChem CID	10011560
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 168178 0 0 0 0 0 0 0 0999 V2000 15.2949 -1.3335 -1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0846 -0.8289 -0.2212 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7125 -1.8880 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2897 -2.2741 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3320 -1.1855 0.2823 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4432 -0.7920 1.4580 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0956 0.1403 2.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2926 -0.0998 0.7546 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3623 -0.7612 -0.6079 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9959 -1.4471 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1398 -0.5705 0.0207 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7368 -1.0026 0.3046 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 -1.3034 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 -1.2734 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 -0.7562 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 -0.7629 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 0.6744 0.0856 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1361 1.6127 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 1.2344 1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 -0.0731 1.3309 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5283 -0.8929 2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 0.2267 0.9381 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8183 0.6954 2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2946 0.7420 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8907 1.6985 2.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9476 -0.3931 1.2878 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9166 -1.6078 2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 0.9656 1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1666 1.3670 0.6212 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2491 0.4853 1.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5623 1.2969 1.1777 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4782 2.1798 -0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3940 3.2367 0.1510 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9225 4.5584 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 5.0697 -0.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 2.6937 1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 2.7444 -0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9719 2.2817 -1.7217 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3775 1.6992 -1.8416 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2819 0.8047 -3.0459 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0199 1.7196 -4.2169 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3857 3.0223 -3.9120 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2913 4.2003 -4.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5553 5.3809 -4.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 3.2442 -2.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 0.9561 -5.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2940 -0.0933 -3.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8081 -1.4021 -3.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3743 -2.3149 -2.2242 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9414 -3.7297 -2.5260 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8910 -3.8469 -3.5814 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2055 -3.0089 -4.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0611 -1.9636 -4.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 -3.6218 -3.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0611 -4.5309 -2.7929 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0354 -1.9737 -0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7489 1.0799 -0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7840 1.7679 0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0317 0.9540 0.0034 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6216 0.6007 1.3217 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6035 0.6900 2.4365 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0478 2.1233 2.3102 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2567 2.4160 3.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2664 1.4427 3.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2487 2.1187 1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2307 0.6261 3.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3220 -0.5817 1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6754 -0.4321 1.5828 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4535 -0.7034 0.3177 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8049 -2.1628 0.1313 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.5875 -2.5426 1.3973 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5993 -2.3643 2.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1099 -1.1035 2.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9371 -3.8897 1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6848 -2.9943 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6730 -0.0207 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0363 1.6865 -0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5521 1.9959 2.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -0.6063 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3091 -1.7597 -0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7930 -0.1103 -0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0805 0.2817 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1234 -2.4328 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3540 -1.1999 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6766 -0.7878 -2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0673 -0.3876 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9684 -1.5716 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3455 -2.7858 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2451 -3.0825 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9464 -2.7910 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1753 -1.7161 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1056 -0.2217 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0874 1.2051 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4896 0.1115 3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4748 0.9984 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5528 -0.0384 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -2.4913 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7427 -1.2932 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0644 0.4469 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 -1.8931 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3953 -2.2800 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3053 -0.4639 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 -1.7356 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 -1.4039 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 -1.1913 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 0.8057 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7273 2.6213 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 1.6099 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 1.0962 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 2.0838 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -1.4256 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -0.2583 3.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3186 -1.6835 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 1.0224 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 1.7119 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6060 0.0855 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3027 -2.5160 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9047 -1.8296 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5246 -1.3544 3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 1.3140 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 0.0779 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 0.5412 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 1.4971 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 3.3737 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 4.5107 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 5.3354 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7166 5.3531 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 1.4815 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0966 2.5557 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 0.2467 -2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0415 1.9061 -4.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 3.1073 -4.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7237 4.0231 -5.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1698 4.2949 -3.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 5.2192 -5.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 1.5310 -5.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 -1.3486 -3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4949 -2.2737 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -4.1426 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9163 -4.9196 -3.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7319 -3.6279 -5.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -2.5866 -5.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 -4.1675 -3.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4841 -4.7043 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8316 -2.1470 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9237 2.7051 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8323 0.0059 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3850 1.3961 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7429 0.0310 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8978 2.8243 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8877 3.4412 3.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9584 2.2930 4.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 0.9930 2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5816 0.2231 4.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8952 0.6692 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8265 -0.3749 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4584 -2.2547 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4633 -1.9003 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0869 -2.6415 3.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7893 -3.0947 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9120 -3.9662 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1897 -2.9591 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1878 -0.2993 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1053 1.3158 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3242 1.3436 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.7009 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3703 1.0481 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1985 0.7764 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 1 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 50 55 1 0 49 56 1 0 39 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 62 65 1 0 61 66 1 0 60 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 59 77 1 0 31 78 1 0 30 79 1 0 9 80 1 0 5 81 1 6 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 65 58 1 0 73 68 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 1 3 87 1 0 3 88 1 0 4 89 1 0 4 90 1 0 6 91 1 1 7 92 1 0 7 93 1 0 7 94 1 0 8 95 1 6 9 96 1 6 10 97 1 0 10 98 1 0 11 99 1 6 12100 1 1 13101 1 0 13102 1 0 14103 1 0 16104 1 0 16105 1 0 17106 1 6 18107 1 0 18108 1 0 19109 1 0 19110 1 0 21111 1 0 21112 1 0 21113 1 0 22114 1 6 23115 1 0 23116 1 0 27117 1 0 27118 1 0 27119 1 0 29120 1 6 30121 1 1 31122 1 6 32123 1 6 33124 1 6 34125 1 0 34126 1 0 35127 1 0 38128 1 6 39129 1 6 40130 1 1 41131 1 6 42132 1 6 43133 1 0 43134 1 0 44135 1 0 46136 1 0 48137 1 1 49138 1 1 50139 1 1 51140 1 6 52141 1 0 52142 1 0 54143 1 0 55144 1 0 56145 1 0 58146 1 6 59147 1 6 60148 1 1 61149 1 6 62150 1 6 63151 1 0 63152 1 0 64153 1 0 66154 1 0 68155 1 1 69156 1 6 70157 1 6 71158 1 1 72159 1 0 72160 1 0 74161 1 0 75162 1 0 76163 1 0 77164 1 0 78165 1 0 79166 1 0 82167 1 0 82168 1 0 M END

Standard InCHIKey	CNMYNNHCJIXXHG-GKTFVHBMSA-N
Standard InCHI	InChI=1S/C55H86O27/c1-20-7-10-55(73-17-20)21(2)34-29(82-55)12-26-24-6-5-22-11-23(8-9-53(22,3)25(24)13-33(61)54(26,34)4)74-50-42(69)39(66)44(32(16-58)77-50)78-52-47(46(38(65)31(15-57)76-52)80-49-41(68)36(63)28(60)19-72-49)81-51-43(70)45(37(64)30(14-56)75-51)79-48-40(67)35(62)27(59)18-71-48/h5,20-21,23-32,34-52,56-60,62-70H,6-19H2,1-4H3/t20-,21+,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=C6C[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)O)O)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)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1178.54	Volume:	1097.778 ? Van der Waals volume.
Dense:	1.074	LogP:	0.005 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.848 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.844 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	13.0	Rigid Bonds:	61.0
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:	0.077	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.668	Fsp³:	0.945
MCE-18:	288.084 ? 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:	0.594	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:	0.343	Promiscuous compounds:	0.139

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.949	MDCK Permeability:	-4.987
Pgp-inhibitor:	0.0	Pgp-substrate:	0.994
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):	0.269
20% Bioavailability (F20%):	0.089	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.002
Plasma Protein Binding (PPB):	30.151%	Volume Distribution (VD):	-0.529
Fu:	54.823% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.084
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:	0.002
CYP3A4-inhibitor:	0.403	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.863
HLM stability:	0.014 ? 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):

-0.228

Half-life (T1/2):

3.108

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.002
Human Hepatotoxicity (H-HT):	0.609	Drug-induced Liver Injury (DILI):	0.997
AMES Toxicity:	0.997	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.032	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.744	Drug-induced Nephrotoxicity:	0.984
Genotoxicity:	0.004	RPMI-8226 Immunitoxicity:	0.604
A549 Cytotoxicity:	0.998	Hek293 Cytotoxicity:	0.972
BCF:	0.635 ? 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:	3.165 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.5 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.548 ? 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
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[11087596]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	underground parts	n.a.	n.a.	PMID[12398537]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	fresh tubers	n.a.	n.a.	PMID[14738376]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12929	Polianthes tuberosa	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

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell line	2

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
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	4.4	ug.mL-1	PMID[18502542]
NPT924	Cell line	HSC-2	Homo sapiens	IC50	=	2.2	ug.mL-1	PMID[18502542]

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 NPC15918 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	24291
0.1-0.2	22724
0.2-0.3	2280
0.3-0.4	381
0.4-0.5	81
0.5-0.6	56
0.6-0.7	32
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9725	High Similarity	NPC305771
0.9725	High Similarity	NPC94072
0.9725	High Similarity	NPC169816
0.8087	Intermediate Similarity	NPC94086
0.8087	Intermediate Similarity	NPC473817
0.7881	Intermediate Similarity	NPC220836
0.7377	Intermediate Similarity	NPC210569
0.7355	Intermediate Similarity	NPC473505
0.7288	Intermediate Similarity	NPC233433
0.7105	Intermediate Similarity	NPC249553
0.7034	Intermediate Similarity	NPC232037
0.7	Intermediate Similarity	NPC477811
0.6917	Remote Similarity	NPC476112
0.6917	Remote Similarity	NPC307534
0.686	Remote Similarity	NPC132080
0.6803	Remote Similarity	NPC31896
0.6797	Remote Similarity	NPC263359
0.672	Remote Similarity	NPC480556
0.6639	Remote Similarity	NPC475319
0.6562	Remote Similarity	NPC79900
0.6538	Remote Similarity	NPC244431
0.6525	Remote Similarity	NPC182900
0.6356	Remote Similarity	NPC602423
0.6299	Remote Similarity	NPC470866
0.6281	Remote Similarity	NPC97700
0.6281	Remote Similarity	NPC184617
0.6281	Remote Similarity	NPC30856
0.626	Remote Similarity	NPC32707
0.625	Remote Similarity	NPC300557
0.6239	Remote Similarity	NPC14704
0.6231	Remote Similarity	NPC477808
0.6167	Remote Similarity	NPC477809
0.616	Remote Similarity	NPC480554
0.6154	Remote Similarity	NPC477807
0.6129	Remote Similarity	NPC475625
0.6107	Remote Similarity	NPC273002
0.6068	Remote Similarity	NPC470432
0.6068	Remote Similarity	NPC230507
0.6063	Remote Similarity	NPC480553
0.6032	Remote Similarity	NPC108072
0.6	Remote Similarity	NPC475333
0.6	Remote Similarity	NPC190939
0.6	Remote Similarity	NPC224098
0.6	Remote Similarity	NPC208383
0.5954	Remote Similarity	NPC248202
0.5938	Remote Similarity	NPC256983
0.5906	Remote Similarity	NPC470864
0.5873	Remote Similarity	NPC309278
0.5772	Remote Similarity	NPC92890
0.576	Remote Similarity	NPC308459
0.5748	Remote Similarity	NPC116756
0.5726	Remote Similarity	NPC6806
0.5725	Remote Similarity	NPC167183
0.5714	Remote Similarity	NPC115165
0.5672	Remote Similarity	NPC224314
0.5662	Remote Similarity	NPC208832
0.5656	Remote Similarity	NPC475351
0.5625	Remote Similarity	NPC473518
0.561	Remote Similarity	NPC202898
0.5603	Remote Similarity	NPC330026
0.5573	Remote Similarity	NPC92297
0.5565	Remote Similarity	NPC181845
0.5508	Remote Similarity	NPC250393
0.5489	Remote Similarity	NPC232054
0.5484	Remote Similarity	NPC161738
0.5462	Remote Similarity	NPC197003
0.5442	Remote Similarity	NPC329727
0.544	Remote Similarity	NPC470433
0.544	Remote Similarity	NPC46190
0.544	Remote Similarity	NPC171073
0.5433	Remote Similarity	NPC480555
0.5433	Remote Similarity	NPC150372
0.5426	Remote Similarity	NPC269297
0.5426	Remote Similarity	NPC222202
0.5379	Remote Similarity	NPC470862
0.5379	Remote Similarity	NPC329807
0.5374	Remote Similarity	NPC481189
0.5338	Remote Similarity	NPC84111
0.5338	Remote Similarity	NPC287483
0.5338	Remote Similarity	NPC470865
0.5328	Remote Similarity	NPC215408
0.5323	Remote Similarity	NPC113044
0.5323	Remote Similarity	NPC283829
0.5323	Remote Similarity	NPC161676
0.5315	Remote Similarity	NPC481190
0.5308	Remote Similarity	NPC475550
0.5303	Remote Similarity	NPC218571
0.5303	Remote Similarity	NPC487615
0.5238	Remote Similarity	NPC42482
0.5238	Remote Similarity	NPC473601
0.5227	Remote Similarity	NPC232611
0.5149	Remote Similarity	NPC83137
0.5116	Remote Similarity	NPC51172
0.5116	Remote Similarity	NPC49032
0.5113	Remote Similarity	NPC194207
0.5113	Remote Similarity	NPC22779
0.5101	Remote Similarity	NPC329820
0.5082	Remote Similarity	NPC206003
0.5082	Remote Similarity	NPC473610
0.5039	Remote Similarity	NPC248746

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC15918 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7613
0.1-0.2	1483
0.2-0.3	49
0.3-0.4	2
0.4-0.5	3
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