NPASS Compound

Natural Product: NPC227682

Natural Product ID	NPC227682
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	MIWWXVRRXZVTMU-ZFPKZURZSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	21573764
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 156165 0 0 0 0 0 0 0 0999 V2000 14.6482 1.9350 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 1.5602 0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1024 0.0759 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8035 -0.1298 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7036 0.4294 0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4957 0.8800 1.1329 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7467 2.1058 1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4891 1.0249 0.0273 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9217 -0.0765 -0.9203 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7411 -1.0337 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 -0.0972 -0.7591 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2816 -0.7103 -0.4149 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8789 -1.5456 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -1.7381 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -1.1352 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 -1.3877 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 -0.1577 -1.2191 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2727 1.0085 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 0.9209 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 -0.1372 0.2203 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1106 -0.8759 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 0.4057 -0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7514 1.5558 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1922 1.9201 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 0.7117 0.4310 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9843 -0.0249 1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 -0.0103 -0.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 0.1330 -1.0495 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0012 -0.8317 -0.5555 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4132 -0.5024 -1.0169 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3449 0.7445 -1.8792 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6108 1.8180 -1.1544 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2616 2.2922 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 3.4191 0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 1.4842 -0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 1.1407 -2.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3037 -0.2562 0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4394 -1.0197 0.0114 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6062 -1.6950 1.3531 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6698 -2.7562 1.1663 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5669 -2.4277 0.0026 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7286 -0.9380 -0.2263 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8176 -0.3523 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2153 0.8700 0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3996 1.9404 0.1725 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3505 2.5554 -1.2201 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4408 3.5427 -1.4755 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5663 4.5776 -0.3860 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6143 4.1651 0.7168 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7582 5.0755 1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4086 6.3618 1.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9510 2.8835 1.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3057 5.8699 -0.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6424 2.8950 -1.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1119 3.0614 -1.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5732 -0.2137 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2503 -3.0529 -1.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3987 -2.9759 2.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4469 -2.1379 1.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 -2.0966 -1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 -3.0746 -0.1567 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4195 -4.2260 -0.4069 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3285 -5.2019 0.7459 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0522 -4.9637 1.4925 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9380 -4.6943 0.5146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3320 -4.4734 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -3.5865 -0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -6.1561 2.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4634 -5.0455 1.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 -3.8116 -0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0684 -0.6480 -0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0683 1.3613 -0.7003 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1786 2.1984 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3989 1.1933 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9558 2.9546 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5358 1.9494 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3316 1.9327 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8398 -0.2707 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9395 -0.4966 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9155 0.3371 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7412 -1.2305 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2762 -0.0053 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3916 1.9174 2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1640 2.9994 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8380 2.3572 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6185 2.0298 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0923 0.3160 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7057 -1.6024 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8166 -1.7470 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4597 0.5664 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -1.4067 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.5530 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 -1.0608 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 -2.4513 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 -1.7362 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -2.2395 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 -0.2117 -2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 1.9772 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 0.8350 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 0.5237 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 1.9009 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 -1.1479 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -0.2775 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 -1.8332 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 0.8006 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 2.4639 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 1.4753 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 2.4674 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 2.6084 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4998 -0.9987 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3822 0.6700 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 -0.2078 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 0.0157 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 -0.9126 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 -1.3037 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 0.4629 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 2.7206 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 2.6611 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2292 1.5766 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 3.1314 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 2.0763 -2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3831 -1.7105 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0372 -0.9067 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1419 -3.6990 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5957 -2.7906 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0700 -0.8621 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7265 -1.0358 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5548 -0.3375 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3912 1.7384 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5341 1.6924 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1767 4.1117 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5937 4.5127 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5682 4.2380 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0717 4.6691 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7835 5.0176 2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8195 7.0677 2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0178 6.4680 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2496 3.5497 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4233 2.6263 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7090 -3.9159 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3652 -2.1346 2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 -1.4414 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 -2.6922 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1365 -4.7843 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3788 -6.2396 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -4.1934 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 -5.5652 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 -5.4199 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -4.0758 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -3.7325 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 -6.9355 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6832 -5.8932 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0440 -3.9304 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0676 0.9449 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8534 3.1689 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5760 2.5378 -1.4482 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 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 30 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 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 48 53 1 0 47 54 1 0 46 55 1 0 42 56 1 0 41 57 1 0 40 58 1 0 39 59 1 0 29 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 65 67 1 0 64 68 1 0 63 69 1 0 62 70 1 0 9 71 1 0 5 72 1 0 72 73 1 0 73 2 1 0 5 71 1 6 25 8 1 0 35 28 1 0 56 38 1 0 67 61 1 0 25 11 1 0 52 45 1 0 22 12 1 0 20 15 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 1 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 6 82 1 1 7 83 1 0 7 84 1 0 7 85 1 0 8 86 1 6 9 87 1 6 10 88 1 0 10 89 1 0 11 90 1 6 12 91 1 1 13 92 1 0 13 93 1 0 14 94 1 0 16 95 1 0 16 96 1 0 17 97 1 6 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 21102 1 0 21103 1 0 21104 1 0 22105 1 6 23106 1 0 23107 1 0 24108 1 0 24109 1 0 26110 1 0 26111 1 0 26112 1 0 28113 1 6 29114 1 1 30115 1 6 31116 1 6 32117 1 6 33118 1 0 33119 1 0 34120 1 0 36121 1 0 38122 1 6 39123 1 1 40124 1 6 41125 1 1 42126 1 6 43127 1 0 43128 1 0 45129 1 1 46130 1 6 47131 1 6 48132 1 1 49133 1 6 50134 1 0 50135 1 0 51136 1 0 53137 1 0 54138 1 0 55139 1 0 57140 1 0 58141 1 0 59142 1 0 61143 1 1 62144 1 6 63145 1 6 64146 1 1 65147 1 6 66148 1 0 66149 1 0 66150 1 0 68151 1 0 69152 1 0 70153 1 0 72154 1 0 73155 1 0 73156 1 0 M END

Standard InCHIKey	MIWWXVRRXZVTMU-ZFPKZURZSA-N
Standard InCHI	InChI=1S/C51H83NO21/c1-20-8-13-51(52-16-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-46-41(63)37(59)33(55)22(3)66-46)43(36(58)30(18-54)69-48)71-47-42(64)39(61)35(57)31(70-47)19-65-45-40(62)38(60)34(56)29(17-53)68-45/h6,20-22,24-48,52-64H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-/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[C@]34C)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]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)NC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1045.55	Volume:	998.042 ? Van der Waals volume.
Dense:	1.048	LogP:	1.055 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.972 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.221 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	54.0
TPSA:	337.86 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	13.0	Rings:	10.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.096	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.235	Fsp³:	0.961
MCE-18:	259.76 ? 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:	0.698	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? 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:	0.019	Promiscuous compounds:	0.014

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.478	MDCK Permeability:	-5.13
Pgp-inhibitor:	0.0	Pgp-substrate:	0.935
PAMPA:	0.999 ? 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):	0.004
20% Bioavailability (F20%):	0.03	30% Bioavailability (F30%):	0.997
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.016
Plasma Protein Binding (PPB):	50.561%	Volume Distribution (VD):	-0.38
Fu:	33.674% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.019
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:	0.022	CYP3A4-substrate:	0.007
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.012
HLM stability:	0.006 ? 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):

-0.194

Half-life (T1/2):

3.224

ADMET: Toxicity

hERG Blockers:	0.01	hERG Blockers (10um):	0.013
Human Hepatotoxicity (H-HT):	0.372	Drug-induced Liver Injury (DILI):	0.89
AMES Toxicity:	0.988	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.017	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.322	Drug-induced Nephrotoxicity:	0.882
Genotoxicity:	0.006	RPMI-8226 Immunitoxicity:	0.418
A549 Cytotoxicity:	0.981	Hek293 Cytotoxicity:	0.869
BCF:	1.642 ? 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:	3.362 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.514 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.862 ? 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
NPO28503	Gochnatia argentina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28727	Nocardia asteroides	Species	Nocardiaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28327	Tarchonanthus trilobus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28681	Angelica glabra	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28681	Angelica glabra	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28503	Gochnatia argentina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28909	Haemanthus katherinae	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28681	Angelica glabra	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28727	Nocardia asteroides	Species	Nocardiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO28838	Tephrosia strigosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1061	Gymnoascus dankaliensis	Species	Gymnoascaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29442	Fagara okinawensis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO29309	Senecio pulviniformis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28327	Tarchonanthus trilobus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28856	Baccharis indica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28779	Chryseobacterium scophthalmum	Species	Flavobacteriaceae	Bacteria	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 NPC227682 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	24225
0.1-0.2	21991
0.2-0.3	2701
0.3-0.4	743
0.4-0.5	134
0.5-0.6	51
0.6-0.7	7
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9091	High Similarity	NPC150057
0.9091	High Similarity	NPC147753
0.7522	Intermediate Similarity	NPC287885
0.7315	Intermediate Similarity	NPC122819
0.7238	Intermediate Similarity	NPC15249
0.7238	Intermediate Similarity	NPC25455
0.6814	Remote Similarity	NPC102016
0.6814	Remote Similarity	NPC95051
0.6638	Remote Similarity	NPC309278
0.6525	Remote Similarity	NPC218571
0.6525	Remote Similarity	NPC487615
0.6491	Remote Similarity	NPC300557
0.6316	Remote Similarity	NPC602423
0.5812	Remote Similarity	NPC98696
0.5702	Remote Similarity	NPC73243
0.5702	Remote Similarity	NPC244086
0.5702	Remote Similarity	NPC84956
0.5667	Remote Similarity	NPC48886
0.5667	Remote Similarity	NPC94881
0.561	Remote Similarity	NPC247037
0.5537	Remote Similarity	NPC6806
0.552	Remote Similarity	NPC194207
0.552	Remote Similarity	NPC22779
0.5512	Remote Similarity	NPC477811
0.5492	Remote Similarity	NPC475182
0.5481	Remote Similarity	NPC485606
0.5476	Remote Similarity	NPC249265
0.547	Remote Similarity	NPC94272
0.5433	Remote Similarity	NPC23808
0.5433	Remote Similarity	NPC87998
0.5391	Remote Similarity	NPC480553
0.5378	Remote Similarity	NPC305423
0.5378	Remote Similarity	NPC113044
0.5378	Remote Similarity	NPC283829
0.5378	Remote Similarity	NPC161676
0.5366	Remote Similarity	NPC480555
0.5366	Remote Similarity	NPC150372
0.5338	Remote Similarity	NPC477808
0.5308	Remote Similarity	NPC232054
0.5271	Remote Similarity	NPC256983
0.525	Remote Similarity	NPC14704
0.5234	Remote Similarity	NPC480554
0.5188	Remote Similarity	NPC480556
0.5161	Remote Similarity	NPC42171
0.5143	Remote Similarity	NPC147835
0.5143	Remote Similarity	NPC253645
0.5143	Remote Similarity	NPC85001
0.5143	Remote Similarity	NPC95920
0.5126	Remote Similarity	NPC295980
0.5122	Remote Similarity	NPC470433
0.5122	Remote Similarity	NPC46190
0.5122	Remote Similarity	NPC171073
0.5115	Remote Similarity	NPC308140
0.5115	Remote Similarity	NPC31896
0.5083	Remote Similarity	NPC470432
0.5083	Remote Similarity	NPC230507
0.5081	Remote Similarity	NPC248746
0.5078	Remote Similarity	NPC475333
0.5078	Remote Similarity	NPC224098
0.5078	Remote Similarity	NPC208383
0.5074	Remote Similarity	NPC210569
0.5072	Remote Similarity	NPC263359
0.5044	Remote Similarity	NPC296686
0.5038	Remote Similarity	NPC262050

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC227682 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7511
0.1-0.2	1564
0.2-0.3	67
0.3-0.4	6
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9091	High Similarity	NPD8450	Suspended
0.7315	Intermediate Similarity	NPD8449	Approved

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