NPASS Compound

Natural Product: NPC111955

Natural Product ID	NPC111955
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	MOSQNTRCEDPVHL-SGNRALSYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	102004848
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 174183 0 0 0 0 0 0 0 0999 V2000 12.2691 -2.0977 -2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2634 -1.0818 -1.4476 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4362 -1.0638 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4465 -0.1302 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0589 -0.6282 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1315 0.0031 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 1.3620 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9162 -0.8620 -0.4481 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2896 -2.0924 0.3012 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2492 -2.2331 1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 -1.5978 0.7644 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8908 -1.2803 1.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1088 -2.5620 1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 -2.2618 2.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 -1.0963 2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -0.9668 2.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 0.0178 1.8234 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2195 1.3268 1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 1.0838 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8697 0.0852 1.8142 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4412 0.8586 2.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -0.4148 0.8606 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5570 0.7559 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 0.3095 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 -0.3205 0.2641 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1111 0.6015 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 0.2098 2.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 -0.0953 1.1528 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3464 -0.8557 1.6755 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5118 0.0961 1.9696 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9726 0.7323 0.6333 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7285 0.7923 -0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9203 1.8706 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9346 1.5058 -2.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 1.1336 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9908 -0.0352 0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2240 0.6180 0.1712 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8752 0.5733 -1.1748 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3209 0.0749 -1.0669 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0530 0.8857 -0.0140 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2117 0.8443 1.2258 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8530 2.2732 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0915 0.0235 1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3234 0.3606 0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3061 1.2760 -0.2747 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.0412 0.6868 -1.4485 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.5496 0.7803 -1.1999 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.8295 2.1950 -0.7424 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.0850 2.4933 0.5433 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.5113 3.8817 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1138 1.5255 0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2195 2.3573 -0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.2269 0.5166 -2.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8266 1.4406 -2.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9068 0.2561 -2.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9062 1.8495 -1.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 1.0998 2.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 -1.8340 0.7828 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5891 -3.0873 1.3467 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9932 -3.6489 1.4993 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5253 -4.1318 0.2090 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6646 -3.9967 -0.9877 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1903 -4.0020 -0.7046 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5045 -5.2297 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 -3.9946 0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0340 -2.9221 -1.7967 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9392 -5.4733 0.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9231 -4.6356 2.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5810 -1.8956 0.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6369 0.2996 -1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9242 0.6528 -1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2571 1.9373 -2.0356 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6215 2.7492 -0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0288 2.5347 -0.4006 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9797 2.4940 -1.5770 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4807 1.5637 -2.6576 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6572 0.1136 -2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3293 -0.6866 -3.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1928 1.8038 -3.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2022 3.7497 -2.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1895 1.3873 0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3619 4.1031 -1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2784 -1.9506 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2728 -1.9514 -3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8440 -3.0970 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2523 -1.3380 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3681 -2.0794 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4545 -0.6923 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6057 -0.1855 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5590 0.8989 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2996 1.2962 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0350 1.9186 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2952 1.9391 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6647 -1.0677 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1780 -3.0135 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5710 -1.7637 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 -3.3060 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 -2.1925 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -0.9166 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -3.1171 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 -3.2107 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 -3.1133 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -1.9186 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 -0.6183 3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -0.3048 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 1.4906 2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 2.1868 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 0.6109 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 1.9945 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 1.8888 3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 0.8867 3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 0.3507 3.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -1.0515 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 1.0956 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 1.6257 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 1.0693 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -0.5376 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 1.6048 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2257 0.7437 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8602 0.2038 2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 -0.5792 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0338 -1.3585 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3315 -0.4915 2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3157 1.7438 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4953 -0.1356 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2802 2.7765 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 2.1427 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0261 2.1843 -2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0285 1.6369 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3653 -0.0954 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3375 -0.9713 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1688 1.9208 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8182 0.4283 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7620 2.7440 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0315 2.3570 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6235 2.8789 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8383 2.2276 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7938 -0.3485 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7711 0.0848 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5219 2.9311 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8218 2.4425 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5002 3.8827 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4161 4.3025 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1459 4.5585 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3673 3.0663 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3537 -0.4634 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4912 2.3301 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6508 -0.4453 -2.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2425 1.6608 -2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6158 1.3812 3.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2046 -2.9900 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6185 -2.8114 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4925 -3.5845 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8562 -4.9027 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 -3.1212 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 -6.1421 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8647 -5.3904 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -5.0445 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2568 -2.3205 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5658 -5.6813 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 -4.7748 2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5009 0.3425 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9411 1.0266 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3431 2.3723 -2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9734 2.5338 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2946 3.4080 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9487 2.0944 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1401 1.7571 -3.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7371 -0.1360 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0891 -0.2147 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3327 -0.7491 -3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9491 4.1604 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7819 1.5027 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2138 4.5625 -1.2259 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 2 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 1 0 25 26 1 1 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 41 43 1 0 40 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 48 52 1 0 47 53 1 0 46 54 1 0 39 55 1 0 38 56 1 0 30 57 1 0 29 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 63 65 1 0 62 66 1 0 61 67 1 0 60 68 1 0 9 69 1 0 2 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 76 79 1 0 75 80 1 0 74 81 1 0 73 82 1 0 69 5 1 0 79 72 1 0 25 8 1 0 35 28 1 0 43 37 1 0 51 45 1 0 65 59 1 0 25 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 7 91 1 0 7 92 1 0 7 93 1 0 8 94 1 6 9 95 1 6 10 96 1 0 10 97 1 0 11 98 1 6 12 99 1 1 13100 1 0 13101 1 0 14102 1 0 16103 1 0 16104 1 0 17105 1 6 18106 1 0 18107 1 0 19108 1 0 19109 1 0 21110 1 0 21111 1 0 21112 1 0 22113 1 6 23114 1 0 23115 1 0 24116 1 0 24117 1 0 26118 1 0 26119 1 0 26120 1 0 28121 1 6 29122 1 1 30123 1 1 31124 1 1 32125 1 6 33126 1 0 33127 1 0 34128 1 0 37129 1 1 38130 1 6 39131 1 1 40132 1 6 41133 1 1 42134 1 0 42135 1 0 42136 1 0 45137 1 6 46138 1 6 47139 1 1 48140 1 6 49141 1 1 50142 1 0 50143 1 0 50144 1 0 52145 1 0 53146 1 0 54147 1 0 55148 1 0 56149 1 0 57150 1 0 59151 1 1 60152 1 1 61153 1 6 62154 1 6 63155 1 6 64156 1 0 64157 1 0 64158 1 0 66159 1 0 67160 1 0 68161 1 0 70162 1 0 70163 1 0 72164 1 6 73165 1 1 74166 1 1 75167 1 1 76168 1 6 77169 1 0 77170 1 0 78171 1 0 80172 1 0 81173 1 0 82174 1 0 M END

Standard InCHIKey	MOSQNTRCEDPVHL-SGNRALSYSA-N
Standard InCHI	InChI=1S/C57H92O25/c1-21(20-72-51-43(67)41(65)38(62)33(18-58)78-51)8-11-31-22(2)35-32(77-31)17-30-28-10-9-26-16-27(12-14-56(26,6)29(28)13-15-57(30,35)7)76-55-50(82-53-45(69)40(64)37(61)24(4)74-53)47(71)49(34(19-59)79-55)81-54-46(70)42(66)48(25(5)75-54)80-52-44(68)39(63)36(60)23(3)73-52/h9,21,23-25,27-30,32-55,58-71H,8,10-20H2,1-7H3/t21-,23-,24-,25-,27-,28+,29-,30-,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-/m0/s1
SMILES	C[C@@H](CCC1=C(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](C)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)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)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1176.59	Volume:	1123.346 ? Van der Waals volume.
Dense:	1.047	LogP:	0.621 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.349 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.754 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	16.0	Rigid Bonds:	54.0
TPSA:	384.75 ? Topological Polar Surface Area.	H-Bond Acceptor:	25.0
H-Bond Donor:	14.0	Rings:	10.0
Heavy Atoms:	25.0

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:	7.172	Fsp³:	0.93
MCE-18:	193.636 ? 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:	0.665	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:	0.347	Promiscuous compounds:	0.115

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.885	MDCK Permeability:	-4.987
Pgp-inhibitor:	0.0	Pgp-substrate:	0.995
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):	0.099
20% Bioavailability (F20%):	0.035	30% Bioavailability (F30%):	0.982
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.014
Plasma Protein Binding (PPB):	58.197%	Volume Distribution (VD):	-0.296
Fu:	28.608% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.005
BSEP inhibitor:	0.001

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:	0.961	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.998
HLM stability:	0.302 ? 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):

-0.753

Half-life (T1/2):

3.944

ADMET: Toxicity

hERG Blockers:	0.007	hERG Blockers (10um):	0.027
Human Hepatotoxicity (H-HT):	0.333	Drug-induced Liver Injury (DILI):	0.902
AMES Toxicity:	0.946	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.001	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.311	Drug-induced Nephrotoxicity:	0.821
Genotoxicity:	0.001	RPMI-8226 Immunitoxicity:	0.336
A549 Cytotoxicity:	0.87	Hek293 Cytotoxicity:	0.502
BCF:	1.751 ? 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:	3.577 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.917 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.147 ? 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
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	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 NPC111955 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	24009
0.1-0.2	22373
0.2-0.3	2619
0.3-0.4	686
0.4-0.5	96
0.5-0.6	39
0.6-0.7	26
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC308140
0.7818	Intermediate Similarity	NPC23808
0.7818	Intermediate Similarity	NPC87998
0.7339	Intermediate Similarity	NPC475182
0.7297	Intermediate Similarity	NPC247037
0.7273	Intermediate Similarity	NPC73243
0.7273	Intermediate Similarity	NPC244086
0.7273	Intermediate Similarity	NPC84956
0.7018	Intermediate Similarity	NPC194207
0.7018	Intermediate Similarity	NPC22779
0.6991	Remote Similarity	NPC269297
0.6991	Remote Similarity	NPC222202
0.6957	Remote Similarity	NPC249265
0.6759	Remote Similarity	NPC94272
0.6726	Remote Similarity	NPC480555
0.6726	Remote Similarity	NPC150372
0.6723	Remote Similarity	NPC232054
0.6581	Remote Similarity	NPC254255
0.6552	Remote Similarity	NPC486386
0.6504	Remote Similarity	NPC224314
0.646	Remote Similarity	NPC470433
0.646	Remote Similarity	NPC46190
0.646	Remote Similarity	NPC171073
0.6356	Remote Similarity	NPC475333
0.6356	Remote Similarity	NPC224098
0.6356	Remote Similarity	NPC208383
0.6281	Remote Similarity	NPC480553
0.6239	Remote Similarity	NPC128123
0.6228	Remote Similarity	NPC98696
0.6121	Remote Similarity	NPC248746
0.6116	Remote Similarity	NPC480554
0.6102	Remote Similarity	NPC102016
0.6102	Remote Similarity	NPC95051
0.6094	Remote Similarity	NPC208832
0.6083	Remote Similarity	NPC32361
0.6032	Remote Similarity	NPC480556
0.5983	Remote Similarity	NPC122819
0.5932	Remote Similarity	NPC42171
0.5854	Remote Similarity	NPC218571
0.5854	Remote Similarity	NPC487615
0.5833	Remote Similarity	NPC165439
0.582	Remote Similarity	NPC309278
0.5798	Remote Similarity	NPC6806
0.5739	Remote Similarity	NPC306991
0.5714	Remote Similarity	NPC287885
0.5714	Remote Similarity	NPC486118
0.5691	Remote Similarity	NPC13193
0.5678	Remote Similarity	NPC486388
0.5667	Remote Similarity	NPC124677
0.5641	Remote Similarity	NPC113044
0.5641	Remote Similarity	NPC283829
0.5641	Remote Similarity	NPC161676
0.5603	Remote Similarity	NPC470432
0.5603	Remote Similarity	NPC230507
0.5583	Remote Similarity	NPC477809
0.5537	Remote Similarity	NPC300557
0.55	Remote Similarity	NPC265275
0.5455	Remote Similarity	NPC477808
0.5426	Remote Similarity	NPC475357
0.5378	Remote Similarity	NPC305423
0.5372	Remote Similarity	NPC602423
0.5354	Remote Similarity	NPC92710
0.528	Remote Similarity	NPC148965
0.525	Remote Similarity	NPC470748
0.521	Remote Similarity	NPC15249
0.521	Remote Similarity	NPC25455
0.521	Remote Similarity	NPC6295
0.5194	Remote Similarity	NPC486384
0.5179	Remote Similarity	NPC486114
0.5154	Remote Similarity	NPC477811
0.512	Remote Similarity	NPC150057
0.512	Remote Similarity	NPC147753
0.5118	Remote Similarity	NPC475550
0.5088	Remote Similarity	NPC181845
0.5076	Remote Similarity	NPC486390

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC111955 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7622
0.1-0.2	1459
0.2-0.3	63
0.3-0.4	3
0.4-0.5	1
0.5-0.6	2
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
0.5983	Remote Similarity	NPD8449	Approved
0.512	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