NPASS Compound

Natural Product: NPC61139

Natural Product ID	NPC61139
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	RPYHJEFMMXMMHG-QETWGDKISA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
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 158166 0 0 0 0 0 0 0 0999 V2000 11.0132 0.5212 1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9331 -0.2739 1.1658 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2604 0.7219 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1177 0.1489 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 -0.3179 0.1743 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1180 0.6027 0.9734 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6333 1.9449 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 0.7925 0.1566 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1822 0.1407 -1.1716 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8515 -0.4386 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 0.0268 -0.6722 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6366 -0.8260 -0.5125 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8574 -0.7440 -1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 -0.8531 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 -0.9815 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 -1.0748 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 -0.6852 0.7249 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6331 -1.0731 1.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 -0.4318 1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 -1.0354 0.7686 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2109 -2.4956 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 -0.2436 0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5287 0.0509 1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 0.7657 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 0.0315 0.6165 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9421 -1.3757 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6515 -1.2832 0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7195 -0.3846 0.7062 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4879 -0.4257 -0.6073 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6432 -1.3824 -0.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5198 -1.0270 0.7181 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7488 -0.1814 1.6772 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3648 -0.2875 3.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5390 0.4395 3.9411 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4771 -0.7303 1.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7462 -0.5629 0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8421 -1.3398 0.5879 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9548 -0.6644 1.3460 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8911 0.0991 0.4176 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.6211 -0.9280 -0.4199 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.6862 -2.0706 -0.6409 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9918 -2.6399 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3207 -3.0328 -2.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3549 -1.7029 -0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7066 -1.3813 0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2001 1.0092 -0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6818 -1.6531 2.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1165 -2.6691 -0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8355 0.8404 -1.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2272 1.2775 -2.1639 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2193 1.6904 -3.2321 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1053 2.7552 -2.6879 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6522 3.4286 -1.4481 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2106 3.3383 -1.1291 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5175 4.7026 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4859 2.4116 -1.8557 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4409 3.0442 -0.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4209 3.6555 -3.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4839 2.2117 -4.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0568 -0.8580 -0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3133 -1.4601 0.9446 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5148 -1.4245 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3892 -1.2352 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6310 -0.7662 -0.4499 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6562 -1.8097 -0.9348 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8354 -1.1009 -1.4926 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1887 0.1491 -0.7229 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9707 1.0422 -0.5605 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2270 2.4221 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3620 2.9710 -0.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8450 0.4545 -1.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7445 -0.2228 0.4927 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7160 -0.7765 -2.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9870 -2.5915 0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5313 1.2435 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5302 1.1925 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6997 -0.1091 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2467 -0.6628 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 1.6081 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0877 0.9239 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5523 -0.7907 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8700 0.7674 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 0.0984 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9922 2.5768 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 2.5204 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2823 1.9470 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 1.8594 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 0.8613 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -0.0032 -2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -1.5361 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 1.0742 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 -1.8643 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -1.5747 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 0.2013 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -0.8243 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0225 -2.1394 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -0.4082 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 0.4225 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 -2.1512 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 -0.6332 2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -0.7325 2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 0.6479 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -2.8449 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -3.1444 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 -2.6272 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 0.7670 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -0.8213 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 0.7719 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 0.9669 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5724 1.7574 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 -1.4428 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 -2.0185 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -1.8110 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3089 0.6308 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7712 -0.8382 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2909 -1.3499 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6905 -2.0047 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6331 0.8630 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3396 -1.3487 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3953 0.0618 3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5921 0.3777 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6200 -2.2975 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5772 0.0029 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5956 0.6625 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0345 -0.4853 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9272 -2.8877 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3547 -3.5263 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8054 -1.8090 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6888 -3.2672 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2543 -0.6367 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8013 1.3218 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5487 -1.3490 2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0576 -3.1190 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5306 0.5321 -2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7698 0.8105 -3.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0965 2.2603 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8972 4.5274 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1037 3.0294 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 5.0322 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2343 5.3965 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 4.7129 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3047 3.5278 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9419 3.0965 -4.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0244 2.6991 -4.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9420 -1.3099 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0803 -2.0153 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7273 -2.2001 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9182 -0.5685 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1711 -2.4990 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7273 -1.7848 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9640 0.6895 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8055 1.1284 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3678 2.4000 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3778 3.0802 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1840 3.4283 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5217 0.4344 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1045 -1.4450 -3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5678 -2.2802 0.9948 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 36 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 41 44 1 0 40 45 1 0 39 46 1 0 38 47 1 0 30 48 1 0 29 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 53 57 1 0 52 58 1 0 51 59 1 0 9 60 1 0 5 61 1 1 2 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 68 71 1 0 67 72 1 0 66 73 1 0 65 74 1 0 60 5 1 0 71 64 1 0 25 8 1 0 35 28 1 0 44 37 1 0 56 50 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 75 1 0 1 76 1 0 1 77 1 0 2 78 1 1 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 6 83 1 1 7 84 1 0 7 85 1 0 7 86 1 0 8 87 1 6 9 88 1 6 10 89 1 0 10 90 1 0 11 91 1 6 12 92 1 1 13 93 1 0 13 94 1 0 14 95 1 0 16 96 1 0 16 97 1 0 17 98 1 6 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 21103 1 0 21104 1 0 21105 1 0 22106 1 6 23107 1 0 23108 1 0 24109 1 0 24110 1 0 26111 1 0 26112 1 0 26113 1 0 28114 1 1 29115 1 6 30116 1 6 31117 1 1 32118 1 6 33119 1 0 33120 1 0 34121 1 0 37122 1 1 38123 1 1 39124 1 1 40125 1 6 41126 1 1 42127 1 0 42128 1 0 43129 1 0 45130 1 0 46131 1 0 47132 1 0 48133 1 0 50134 1 6 51135 1 6 52136 1 1 53137 1 6 54138 1 1 55139 1 0 55140 1 0 55141 1 0 57142 1 0 58143 1 0 59144 1 0 61145 1 0 62146 1 0 62147 1 0 64148 1 1 65149 1 6 66150 1 6 67151 1 6 68152 1 1 69153 1 0 69154 1 0 70155 1 0 72156 1 0 73157 1 0 74158 1 0 M END

Standard InCHIKey	RPYHJEFMMXMMHG-QETWGDKISA-N
Standard InCHI	InChI=1S/C51H84O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-40(62)36(58)33(55)22(3)67-46)42(64)43(31(18-54)71-48)72-47-41(63)38(60)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,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-/m0/s1
SMILES	C[C@@H](CC[C@]1([C@@H](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](CO)O2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1064.54	Volume:	1013.182 ? Van der Waals volume.
Dense:	1.051	LogP:	0.492 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.407 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.05 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	15.0	Rigid Bonds:	48.0
TPSA:	366.29 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	14.0	Rings:	9.0
Heavy Atoms:	23.0

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:	6.803	Fsp³:	0.961
MCE-18:	178.1 ? 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:	0.57	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:	0.323	Promiscuous compounds:	0.038

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.886	MDCK Permeability:	-4.966
Pgp-inhibitor:	0.0	Pgp-substrate:	0.933
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):	0.694
20% Bioavailability (F20%):	0.227	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.003
Plasma Protein Binding (PPB):	52.563%	Volume Distribution (VD):	-0.334
Fu:	32.253% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.017
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:	0.989	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.695
HLM stability:	0.005 ? 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):

-0.409

Half-life (T1/2):

3.62

ADMET: Toxicity

hERG Blockers:	0.004	hERG Blockers (10um):	0.007
Human Hepatotoxicity (H-HT):	0.554	Drug-induced Liver Injury (DILI):	0.91
AMES Toxicity:	0.965	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.025	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.381	Drug-induced Nephrotoxicity:	0.913
Genotoxicity:	0.049	RPMI-8226 Immunitoxicity:	0.234
A549 Cytotoxicity:	0.959	Hek293 Cytotoxicity:	0.633
BCF:	1.436 ? 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:	3.391 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.613 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.827 ? 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
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11599360]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	PMID[21381697]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37120447]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7639	Senecio isatideus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14100	Persea kusanoi	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2263	Croton megistocarpus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8075	Cacospongia scalaris	Species	Thorectidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7639	Senecio isatideus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8075	Cacospongia scalaris	Species	Thorectidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2263	Croton megistocarpus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14100	Persea kusanoi	Species	Lauraceae	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 NPC61139 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	23967
0.1-0.2	22109
0.2-0.3	2813
0.3-0.4	773
0.4-0.5	93
0.5-0.6	45
0.6-0.7	30
0.7-0.8	0
0.8-0.85	2
0.85-0.9	1
0.9-0.95	3
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC73243
1.0	High Similarity	NPC244086
1.0	High Similarity	NPC84956
0.9785	High Similarity	NPC247037
0.9479	High Similarity	NPC249265
0.9381	High Similarity	NPC23808
0.9381	High Similarity	NPC87998
0.8632	High Similarity	NPC98696
0.8384	Intermediate Similarity	NPC102016
0.8384	Intermediate Similarity	NPC95051
0.7981	Intermediate Similarity	NPC218571
0.7981	Intermediate Similarity	NPC487615
0.7921	Intermediate Similarity	NPC475182
0.7714	Intermediate Similarity	NPC194207
0.7714	Intermediate Similarity	NPC22779
0.7524	Intermediate Similarity	NPC486386
0.7404	Intermediate Similarity	NPC480555
0.7404	Intermediate Similarity	NPC150372
0.7383	Intermediate Similarity	NPC254255
0.7364	Intermediate Similarity	NPC232054
0.73	Intermediate Similarity	NPC94272
0.7273	Intermediate Similarity	NPC308140
0.7115	Intermediate Similarity	NPC470433
0.7115	Intermediate Similarity	NPC46190
0.7115	Intermediate Similarity	NPC171073
0.6972	Remote Similarity	NPC475333
0.6972	Remote Similarity	NPC224098
0.6972	Remote Similarity	NPC208383
0.6875	Remote Similarity	NPC480553
0.6729	Remote Similarity	NPC248746
0.6729	Remote Similarity	NPC122819
0.6727	Remote Similarity	NPC269297
0.6727	Remote Similarity	NPC222202
0.6696	Remote Similarity	NPC480554
0.6667	Remote Similarity	NPC476538
0.6667	Remote Similarity	NPC476539
0.6581	Remote Similarity	NPC480556
0.6538	Remote Similarity	NPC485601
0.6514	Remote Similarity	NPC42171
0.6436	Remote Similarity	NPC291203
0.6436	Remote Similarity	NPC217205
0.6379	Remote Similarity	NPC287885
0.6372	Remote Similarity	NPC309278
0.6337	Remote Similarity	NPC485602
0.63	Remote Similarity	NPC165439
0.625	Remote Similarity	NPC224314
0.6228	Remote Similarity	NPC13193
0.6216	Remote Similarity	NPC6806
0.6204	Remote Similarity	NPC113044
0.6204	Remote Similarity	NPC283829
0.6204	Remote Similarity	NPC161676
0.6091	Remote Similarity	NPC486388
0.6071	Remote Similarity	NPC300557
0.6071	Remote Similarity	NPC124677
0.6019	Remote Similarity	NPC306991
0.5941	Remote Similarity	NPC485600
0.5909	Remote Similarity	NPC305423
0.5893	Remote Similarity	NPC265275
0.5893	Remote Similarity	NPC602423
0.5872	Remote Similarity	NPC470432
0.5872	Remote Similarity	NPC230507
0.5841	Remote Similarity	NPC477809
0.5826	Remote Similarity	NPC98018
0.5826	Remote Similarity	NPC284104
0.5826	Remote Similarity	NPC103616
0.5812	Remote Similarity	NPC32361
0.5806	Remote Similarity	NPC477808
0.5794	Remote Similarity	NPC476540
0.5794	Remote Similarity	NPC476541
0.5739	Remote Similarity	NPC150057
0.5739	Remote Similarity	NPC147753
0.5727	Remote Similarity	NPC6295
0.5726	Remote Similarity	NPC470863
0.5619	Remote Similarity	NPC181845
0.5586	Remote Similarity	NPC15249
0.5586	Remote Similarity	NPC25455
0.5492	Remote Similarity	NPC84111
0.5492	Remote Similarity	NPC287483
0.5492	Remote Similarity	NPC470865
0.5487	Remote Similarity	NPC470748
0.5487	Remote Similarity	NPC14704
0.5455	Remote Similarity	NPC19400
0.5378	Remote Similarity	NPC51520
0.5378	Remote Similarity	NPC303069
0.5333	Remote Similarity	NPC475550
0.531	Remote Similarity	NPC485595
0.5289	Remote Similarity	NPC470861
0.5259	Remote Similarity	NPC40440
0.5242	Remote Similarity	NPC477811
0.5221	Remote Similarity	NPC295980
0.5161	Remote Similarity	NPC486384
0.514	Remote Similarity	NPC486114
0.5138	Remote Similarity	NPC272015
0.513	Remote Similarity	NPC195297
0.512	Remote Similarity	NPC92297
0.5086	Remote Similarity	NPC485599
0.5086	Remote Similarity	NPC600116
0.5085	Remote Similarity	NPC475643
0.5047	Remote Similarity	NPC242748
0.504	Remote Similarity	NPC486383

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC61139 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7673
0.1-0.2	1396
0.2-0.3	72
0.3-0.4	6
0.4-0.5	1
0.5-0.6	1
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6729	Remote Similarity	NPD8449	Approved
0.5739	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