NPASS Compound

Natural Product: NPC44802

Natural Product ID	NPC44802
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	YRJVEPWBEBAMTP-ALIOCGAUSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101942167
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 165173 0 0 0 0 0 0 0 0999 V2000 3.3959 3.3093 1.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 2.2495 0.7098 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8827 2.1881 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 3.1278 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 2.5345 -2.0992 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0285 3.7765 -2.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 1.9263 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 2.6862 -0.4522 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1424 2.5538 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 3.5240 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 3.4780 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 2.1959 0.5484 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9484 2.1886 1.2361 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0780 3.1785 2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9719 2.5513 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3930 2.2209 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5765 0.7706 0.9101 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5655 0.3118 1.8989 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4833 -1.2096 1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9539 0.7177 3.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1557 0.1498 3.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 0.7668 1.5909 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2206 0.3798 2.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 0.2863 2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 1.5644 1.3266 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0069 2.5216 2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 1.2518 0.3539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0607 0.5576 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 0.3825 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 0.9636 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8223 0.4003 1.2388 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5913 -0.2540 0.3465 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1984 -1.5270 0.8812 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0478 -1.3087 2.0936 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3957 0.1477 2.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5047 0.9319 1.0233 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4220 2.3917 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1305 2.9817 2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5531 3.1786 0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6791 0.5585 0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6477 0.1772 2.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4555 -1.7715 3.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9029 -2.1919 -0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3494 -3.3580 -0.5839 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3050 -4.4911 -0.2584 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4062 -5.4637 -1.4221 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9596 -4.6846 -2.6025 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3399 -3.3186 -2.7004 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3770 -2.2533 -2.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8905 -0.9656 -2.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1749 -3.2122 -1.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8406 -5.3660 -3.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2498 -6.4956 -1.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7468 -5.2080 0.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 1.6750 -2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1608 1.6963 -4.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 0.8654 -2.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 0.0115 -2.9891 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4472 0.8015 -2.9118 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5813 -0.0099 -3.4202 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2080 -1.3846 -3.8671 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1180 -2.0383 -3.0433 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6611 -3.1373 -2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4037 -2.7542 -1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6979 -2.0967 -0.1404 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7750 -2.8645 1.1819 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2200 -2.9158 1.6031 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9172 -1.6307 1.2341 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9038 -0.5280 1.0758 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6029 0.8055 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3912 1.0514 2.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1175 -0.7967 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8721 -1.2662 2.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8278 -3.9431 0.8727 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9472 -2.2977 2.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3072 -1.1824 -2.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9200 -1.3766 -5.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6963 -0.0057 -2.5564 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2964 2.0038 -3.6156 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 2.8180 2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 3.9665 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 3.9038 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 1.1461 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 2.4760 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 4.1194 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1831 3.1828 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9183 4.0504 -3.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7608 4.6257 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 3.5363 -3.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 0.8319 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 2.1390 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7789 3.7525 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 4.4845 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 3.5942 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 4.3990 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 1.4928 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 2.8300 3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 3.7051 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 4.0306 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9426 3.6354 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 2.0286 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7465 2.9530 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 2.4128 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3539 0.2523 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 -1.5758 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0976 -1.6028 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 -1.6327 2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 0.3540 4.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 1.8121 3.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4033 0.5612 4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 0.1599 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 1.0962 3.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -0.5935 3.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 0.2059 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -0.6005 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 2.1616 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 2.5143 3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 3.5687 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 1.2895 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -0.0204 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 -0.1889 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 -0.2530 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 -0.4115 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 0.2195 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 0.9858 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1109 -0.4493 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3563 -2.1824 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0182 -1.8665 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7127 0.6712 3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5644 0.7656 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9812 3.9115 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3199 -0.2675 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2706 -2.7403 3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3893 -3.6175 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2773 -4.1490 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4333 -5.8666 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0479 -4.5499 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0774 -3.1427 -3.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8487 -2.3966 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2472 -2.3346 -3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7372 -0.8466 -3.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4051 -4.8913 -4.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7423 -6.8720 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8367 -5.4794 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9488 -0.0762 -4.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 1.0729 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9713 0.5254 -4.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1165 -2.0233 -3.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4747 -2.5720 -3.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2824 -3.8556 -2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7961 -3.8047 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 -2.0380 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4276 -3.9233 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3082 -3.1108 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4517 -1.7488 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2620 -0.3916 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2642 0.7961 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8599 1.6023 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2603 1.9524 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6837 -1.7733 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8056 -4.0127 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4326 -2.3836 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8284 -2.2840 -5.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2822 0.7933 -2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5380 1.8012 -4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 18 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 25 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 17 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 36 40 1 0 35 41 1 0 34 42 1 0 33 43 1 0 43 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 48 51 1 0 47 52 1 0 46 53 1 0 45 54 1 0 5 55 1 0 55 56 2 0 55 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 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 69 72 1 0 68 73 1 0 67 74 1 0 66 75 1 0 62 76 1 0 61 77 1 0 60 78 1 0 59 79 1 0 30 2 1 0 40 32 1 0 51 44 1 0 76 58 1 0 8 2 1 0 27 9 1 0 72 65 1 0 25 12 1 0 22 13 1 0 1 80 1 0 1 81 1 0 1 82 1 0 3 83 1 0 3 84 1 0 4 85 1 0 4 86 1 0 6 87 1 0 6 88 1 0 6 89 1 0 7 90 1 0 7 91 1 0 8 92 1 6 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 6 14 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 6 19105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 0 22111 1 6 23112 1 0 23113 1 0 24114 1 0 24115 1 0 26116 1 0 26117 1 0 26118 1 0 28119 1 0 28120 1 0 28121 1 0 29122 1 0 29123 1 0 30124 1 0 30125 1 0 32126 1 6 33127 1 1 34128 1 6 35129 1 1 36130 1 6 39131 1 0 41132 1 0 42133 1 0 44134 1 1 45135 1 1 46136 1 6 47137 1 1 48138 1 6 49139 1 0 49140 1 0 50141 1 0 52142 1 0 53143 1 0 54144 1 0 58145 1 6 59146 1 1 60147 1 6 61148 1 6 62149 1 6 63150 1 0 63151 1 0 65152 1 6 66153 1 6 67154 1 1 68155 1 6 69156 1 1 70157 1 0 70158 1 0 71159 1 0 73160 1 0 74161 1 0 75162 1 0 77163 1 0 78164 1 0 79165 1 0 M END

Standard InCHIKey	YRJVEPWBEBAMTP-ALIOCGAUSA-N
Standard InCHI	InChI=1S/C54H86O25/c1-49-13-14-50(2,48(71)79-46-40(68)35(63)32(60)26(75-46)20-72-44-38(66)33(61)30(58)24(18-55)73-44)17-23(49)22-7-8-28-51(3)11-10-29(52(4,21-57)27(51)9-12-54(28,6)53(22,5)16-15-49)76-47-42(37(65)36(64)41(77-47)43(69)70)78-45-39(67)34(62)31(59)25(19-56)74-45/h7,23-42,44-47,55-68H,8-21H2,1-6H3,(H,69,70)/t23-,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,44+,45-,46-,47+,49+,50+,51-,52+,53+,54+/m0/s1
SMILES	C[C@@]12CC[C@](C)(C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1134.55	Volume:	1077.378 ? Van der Waals volume.
Dense:	1.053	LogP:	-0.254 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.235 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.471 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	52.0
TPSA:	411.43 ? Topological Polar Surface Area.	H-Bond Acceptor:	25.0
H-Bond Donor:	15.0	Rings:	9.0
Heavy Atoms:	25.0

MedChem Properties

QED Drug-Likeness Score:	0.05	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.954	Fsp³:	0.926
MCE-18:	199.385 ? 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:	0.676	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.008 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.259	Promiscuous compounds:	0.106

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.013	MDCK Permeability:	-4.866
Pgp-inhibitor:	0.0	Pgp-substrate:	0.901
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):	0.62
20% Bioavailability (F20%):	0.74	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	MRP1:	0.976
Plasma Protein Binding (PPB):	58.194%	Volume Distribution (VD):	-0.36
Fu:	27.851% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.997	BCRP inhibitor:	0.0
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:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.002
HLM stability:	0.0 ? 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):

-0.699

Half-life (T1/2):

4.366

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.711	Drug-induced Liver Injury (DILI):	0.987
AMES Toxicity:	0.949	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.041	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.613	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.892	RPMI-8226 Immunitoxicity:	0.19
A549 Cytotoxicity:	0.689	Hek293 Cytotoxicity:	0.163
BCF:	0.552 ? 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:	3.265 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.705 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.722 ? 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
NPO29532	Vigna angularis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3734	Vigna umbellata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18224	Vigna umbeuata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29532	Vigna angularis	Species	Fabaceae	Eukaryota	Leaf Diffusate	n.a.	n.a.	Database[FooDB]
NPO29532	Vigna angularis	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO29532	Vigna angularis	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO29532	Vigna angularis	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO29532	Vigna angularis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29532	Vigna angularis	Species	Fabaceae	Eukaryota	Seeds	n.a.		Database[Phenol-Explorer]
NPO29532	Vigna angularis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3734	Vigna umbellata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29532	Vigna angularis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18224	Vigna umbeuata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29532	Vigna angularis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3734	Vigna umbellata	Species	Fabaceae	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 NPC44802 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	20836
0.1-0.2	23730
0.2-0.3	3807
0.3-0.4	883
0.4-0.5	404
0.5-0.6	159
0.6-0.7	28
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	Natural Product ID
0.7075	Intermediate Similarity	NPC251768
0.6949	Remote Similarity	NPC258617
0.6923	Remote Similarity	NPC473373
0.6822	Remote Similarity	NPC309714
0.6757	Remote Similarity	NPC301449
0.6757	Remote Similarity	NPC601290
0.6697	Remote Similarity	NPC118440
0.6696	Remote Similarity	NPC187618
0.6667	Remote Similarity	NPC247315
0.6667	Remote Similarity	NPC482728
0.6667	Remote Similarity	NPC470218
0.6577	Remote Similarity	NPC64715
0.6542	Remote Similarity	NPC473884
0.6518	Remote Similarity	NPC114692
0.6486	Remote Similarity	NPC131469
0.6455	Remote Similarity	NPC11551
0.6449	Remote Similarity	NPC482748
0.6429	Remote Similarity	NPC95437
0.6404	Remote Similarity	NPC120116
0.6389	Remote Similarity	NPC295371
0.6372	Remote Similarity	NPC236657
0.633	Remote Similarity	NPC473343
0.6325	Remote Similarity	NPC313110
0.6273	Remote Similarity	NPC192791
0.625	Remote Similarity	NPC63159
0.6182	Remote Similarity	NPC475171
0.6174	Remote Similarity	NPC218954
0.6168	Remote Similarity	NPC48499
0.6091	Remote Similarity	NPC472949
0.5963	Remote Similarity	NPC136877
0.5946	Remote Similarity	NPC157868
0.5929	Remote Similarity	NPC109588
0.5917	Remote Similarity	NPC76972
0.5917	Remote Similarity	NPC469782
0.5917	Remote Similarity	NPC204414
0.5887	Remote Similarity	NPC82380
0.5887	Remote Similarity	NPC244296
0.5854	Remote Similarity	NPC100639
0.5841	Remote Similarity	NPC242840
0.5827	Remote Similarity	NPC65105
0.5826	Remote Similarity	NPC475591
0.5826	Remote Similarity	NPC236870
0.5798	Remote Similarity	NPC187290
0.578	Remote Similarity	NPC29069
0.5776	Remote Similarity	NPC31193
0.5766	Remote Similarity	NPC309780
0.5739	Remote Similarity	NPC473383
0.5738	Remote Similarity	NPC79643
0.5736	Remote Similarity	NPC298034
0.5736	Remote Similarity	NPC71065
0.5736	Remote Similarity	NPC11577
0.5736	Remote Similarity	NPC141600
0.569	Remote Similarity	NPC139044
0.5664	Remote Similarity	NPC470512
0.5645	Remote Similarity	NPC135904
0.5625	Remote Similarity	NPC139894
0.5625	Remote Similarity	NPC59804
0.5603	Remote Similarity	NPC159309
0.5603	Remote Similarity	NPC86222
0.56	Remote Similarity	NPC283417
0.56	Remote Similarity	NPC200049
0.5583	Remote Similarity	NPC241909
0.5581	Remote Similarity	NPC293330
0.5565	Remote Similarity	NPC75417
0.5556	Remote Similarity	NPC256798
0.5528	Remote Similarity	NPC252657
0.5528	Remote Similarity	NPC88311
0.552	Remote Similarity	NPC155410
0.552	Remote Similarity	NPC123199
0.5508	Remote Similarity	NPC470514
0.5508	Remote Similarity	NPC222580
0.5478	Remote Similarity	NPC471547
0.5478	Remote Similarity	NPC469946
0.5476	Remote Similarity	NPC471550
0.547	Remote Similarity	NPC40775
0.547	Remote Similarity	NPC173859
0.547	Remote Similarity	NPC148603
0.5469	Remote Similarity	NPC470518
0.5455	Remote Similarity	NPC480474
0.5447	Remote Similarity	NPC472267
0.5447	Remote Similarity	NPC107536
0.5447	Remote Similarity	NPC115656
0.5447	Remote Similarity	NPC280029
0.5447	Remote Similarity	NPC9470
0.5431	Remote Similarity	NPC112352
0.5426	Remote Similarity	NPC476774
0.5426	Remote Similarity	NPC476780
0.542	Remote Similarity	NPC202828
0.542	Remote Similarity	NPC119592
0.5417	Remote Similarity	NPC114484
0.5403	Remote Similarity	NPC60557
0.5403	Remote Similarity	NPC67857
0.5385	Remote Similarity	NPC471548
0.5385	Remote Similarity	NPC41061
0.5385	Remote Similarity	NPC227551
0.5378	Remote Similarity	NPC475504
0.5378	Remote Similarity	NPC470513
0.5378	Remote Similarity	NPC297263
0.5372	Remote Similarity	NPC481079
0.537	Remote Similarity	NPC224121
0.536	Remote Similarity	NPC192600
0.5354	Remote Similarity	NPC269484
0.5354	Remote Similarity	NPC97918
0.5344	Remote Similarity	NPC43550
0.5339	Remote Similarity	NPC473401
0.5339	Remote Similarity	NPC480475
0.5328	Remote Similarity	NPC480473
0.5323	Remote Similarity	NPC185466
0.5317	Remote Similarity	NPC284449
0.5317	Remote Similarity	NPC323341
0.5312	Remote Similarity	NPC252289
0.5312	Remote Similarity	NPC305793
0.5303	Remote Similarity	NPC305981
0.5299	Remote Similarity	NPC482741
0.5299	Remote Similarity	NPC482745
0.5299	Remote Similarity	NPC482743
0.5299	Remote Similarity	NPC146753
0.5294	Remote Similarity	NPC148417
0.5289	Remote Similarity	NPC281148
0.5285	Remote Similarity	NPC31838
0.5271	Remote Similarity	NPC329923
0.5271	Remote Similarity	NPC475281
0.5271	Remote Similarity	NPC4749
0.5268	Remote Similarity	NPC189884
0.5268	Remote Similarity	NPC90856
0.5268	Remote Similarity	NPC138334
0.5263	Remote Similarity	NPC261506
0.5263	Remote Similarity	NPC4328
0.5263	Remote Similarity	NPC12288
0.5259	Remote Similarity	NPC482751
0.525	Remote Similarity	NPC257468
0.5246	Remote Similarity	NPC323359
0.5234	Remote Similarity	NPC204407
0.5231	Remote Similarity	NPC21691
0.5225	Remote Similarity	NPC209894
0.5224	Remote Similarity	NPC476775
0.521	Remote Similarity	NPC305267
0.521	Remote Similarity	NPC473459
0.5207	Remote Similarity	NPC302887
0.5203	Remote Similarity	NPC485563
0.5197	Remote Similarity	NPC165204
0.5194	Remote Similarity	NPC25663
0.5185	Remote Similarity	NPC57362
0.5172	Remote Similarity	NPC150400
0.5172	Remote Similarity	NPC127056
0.5167	Remote Similarity	NPC471383
0.5167	Remote Similarity	NPC162574
0.5164	Remote Similarity	NPC276093
0.5156	Remote Similarity	NPC219180
0.5147	Remote Similarity	NPC250247
0.5133	Remote Similarity	NPC214484
0.5128	Remote Similarity	NPC39211
0.5126	Remote Similarity	NPC104071
0.5124	Remote Similarity	NPC609763
0.5122	Remote Similarity	NPC482737
0.5122	Remote Similarity	NPC477075
0.5122	Remote Similarity	NPC477076
0.5122	Remote Similarity	NPC477079
0.512	Remote Similarity	NPC11242
0.512	Remote Similarity	NPC470915
0.5116	Remote Similarity	NPC475160
0.5116	Remote Similarity	NPC475140
0.5116	Remote Similarity	NPC191827
0.5116	Remote Similarity	NPC473714
0.5088	Remote Similarity	NPC164194
0.5086	Remote Similarity	NPC174679
0.5086	Remote Similarity	NPC279554
0.5086	Remote Similarity	NPC482750
0.5083	Remote Similarity	NPC102439
0.5082	Remote Similarity	NPC119794
0.5081	Remote Similarity	NPC488564
0.5081	Remote Similarity	NPC295823
0.5081	Remote Similarity	NPC174720
0.5081	Remote Similarity	NPC160452
0.5081	Remote Similarity	NPC475467
0.5081	Remote Similarity	NPC477077
0.5081	Remote Similarity	NPC477078
0.5076	Remote Similarity	NPC265841
0.5076	Remote Similarity	NPC488308
0.5075	Remote Similarity	NPC481081
0.5047	Remote Similarity	NPC167383
0.5041	Remote Similarity	NPC470515
0.5041	Remote Similarity	NPC482740
0.504	Remote Similarity	NPC481078
0.5038	Remote Similarity	NPC271610
0.5038	Remote Similarity	NPC312650
0.5038	Remote Similarity	NPC481080
0.5037	Remote Similarity	NPC302543

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC44802 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6482
0.1-0.2	2593
0.2-0.3	68
0.3-0.4	6
0.4-0.5	1
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