NPASS Compound

Natural Product: NPC473817

Natural Product ID	NPC473817
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	VRHRSSKYXDMEDI-LCKXONNFSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL452631
PubChem CID	44558941
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 170180 0 0 0 0 0 0 0 0999 V2000 16.0555 3.1323 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6479 2.7600 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6992 2.4740 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3824 1.9145 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6850 1.2363 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7823 0.0951 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6009 0.3320 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5923 1.8783 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8248 2.1170 -0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3761 2.2111 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5320 0.9928 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2367 0.0934 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6796 -1.2337 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4379 -2.1753 0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1785 -1.3712 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4994 -0.2695 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1307 1.1119 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 2.1968 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 1.9083 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 0.7623 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 -0.1998 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 -1.5548 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -2.1553 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 -1.1239 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 0.0955 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -0.9105 -0.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 -1.3612 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -0.1629 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8108 -0.3069 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 -1.6215 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 -2.1072 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 -2.3578 -0.3559 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -1.2953 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 -1.1424 2.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4136 -1.6084 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2766 -2.5190 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 -1.8988 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5128 -2.9699 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 -4.3653 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9741 -4.6510 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7098 -3.4942 0.4026 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4637 -5.7915 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4723 -6.1075 1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9500 -5.2739 -1.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4890 -3.0485 -0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7874 -2.9628 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5601 -4.1474 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9879 -3.6707 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3726 -2.7508 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5025 -1.5179 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3587 -1.7886 -0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0646 -3.4200 -2.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0060 -2.9348 1.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0001 -4.7135 0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0591 -0.8994 -0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9312 0.3560 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2138 1.0561 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9361 1.5664 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2585 0.9581 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8010 1.2643 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 1.1502 -0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 0.4993 2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7410 0.6411 3.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8671 1.5639 2.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8025 2.9557 0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0304 3.5685 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0984 4.3771 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5020 5.7968 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7913 5.6918 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4917 4.8978 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1788 4.3942 -0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3286 6.9307 -0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4733 6.2746 0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0176 3.7893 2.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0303 0.3578 -2.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 -0.2467 -2.4567 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 0.4323 -2.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 0.4568 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9649 0.6465 2.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4085 -1.2593 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5931 0.6230 -0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2240 1.5688 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6010 3.7252 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0162 3.6530 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5765 2.1569 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0160 3.6534 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8740 3.4440 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5499 1.8044 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7698 2.6495 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6477 1.0996 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6376 0.3028 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6805 0.0254 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5865 2.1436 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8370 3.0387 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5469 2.5576 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 0.4402 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0306 -2.3280 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8648 -1.5691 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5739 -0.4009 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9688 1.2129 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 2.6917 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2218 3.0539 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 1.8133 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 2.8314 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 1.2447 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -2.3147 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 -1.5280 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -2.4364 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -3.0827 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 -1.6090 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 0.8795 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 -0.2343 -2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -1.8313 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 0.6354 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 0.5575 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 -2.3755 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 -3.1227 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -0.3280 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 -1.8856 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 -0.6123 3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 -3.0484 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1213 -1.4981 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0945 -2.8256 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4270 -4.5066 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9812 -4.9659 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4295 -5.5947 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 -6.6878 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8586 -5.3469 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7221 -6.1673 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8331 -2.8617 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6365 -4.8956 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6645 -4.5575 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 -2.4892 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2437 -1.2170 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0513 -0.6949 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3036 -4.3672 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8752 -3.0643 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6660 -4.0456 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3714 0.3077 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9199 1.9915 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9838 1.2472 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4849 -0.1104 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6950 2.3504 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0225 -0.5821 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 0.9031 2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3478 -0.1249 3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2804 2.2341 2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8395 2.8171 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0878 4.4602 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6173 6.4536 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4960 5.0790 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6048 5.5852 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2272 4.0781 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8047 6.8058 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8295 6.7368 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7037 3.3643 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9132 0.7875 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 -1.1532 -2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 -0.2426 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 -0.0136 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 0.1584 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 1.5353 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7117 1.7368 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7673 0.4219 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0711 0.1266 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9577 -1.9546 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0829 -1.6025 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4936 -1.2823 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4817 1.9078 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0830 1.1165 -1.7067 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 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 30 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 39 44 1 0 38 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 37 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 59 64 1 0 58 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 57 75 1 0 29 76 1 0 28 77 1 0 21 78 1 0 12 79 1 0 6 80 1 0 5 81 1 0 81 82 1 0 82 2 1 0 9 5 1 0 61 56 1 0 71 66 1 0 12 7 1 0 17 11 1 0 21 16 1 0 25 20 1 0 32 27 1 0 41 36 1 0 51 46 1 0 1 83 1 0 1 84 1 0 1 85 1 0 2 86 1 0 3 87 1 0 3 88 1 0 4 89 1 0 4 90 1 0 6 91 1 0 7 92 1 0 8 93 1 0 10 94 1 0 10 95 1 0 11 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 22106 1 0 22107 1 0 23108 1 0 23109 1 0 24110 1 0 25111 1 0 25112 1 0 27113 1 0 28114 1 0 29115 1 0 30116 1 0 31117 1 0 33118 1 0 33119 1 0 34120 1 0 36121 1 0 37122 1 0 38123 1 0 39124 1 0 40125 1 0 42126 1 0 42127 1 0 43128 1 0 44129 1 0 46130 1 0 47131 1 0 48132 1 0 49133 1 0 50134 1 0 50135 1 0 52136 1 0 53137 1 0 54138 1 0 56139 1 0 57140 1 0 58141 1 0 59142 1 0 60143 1 0 62144 1 0 62145 1 0 63146 1 0 64147 1 0 66148 1 0 67149 1 0 68150 1 0 69151 1 0 70152 1 0 70153 1 0 72154 1 0 73155 1 0 74156 1 0 75157 1 0 76158 1 0 77159 1 0 78160 1 0 78161 1 0 78162 1 0 79163 1 0 79164 1 0 79165 1 0 80166 1 0 80167 1 0 80168 1 0 82169 1 0 82170 1 0 M END

Standard InCHIKey	VRHRSSKYXDMEDI-LCKXONNFSA-N
Standard InCHI	InChI=1S/C55H88O27/c1-20-7-10-55(73-17-20)21(2)34-29(82-55)12-26-24-6-5-22-11-23(8-9-53(22,3)25(24)13-33(61)54(26,34)4)74-50-42(69)39(66)44(32(16-58)77-50)78-52-47(46(38(65)31(15-57)76-52)80-49-41(68)36(63)28(60)19-72-49)81-51-43(70)45(37(64)30(14-56)75-51)79-48-40(67)35(62)27(59)18-71-48/h20-32,34-52,56-60,62-70H,5-19H2,1-4H3/t20?,21-,22-,23-,24+,25-,26-,27+,28+,29-,30+,31+,32+,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50+,51-,52-,53-,54+,55+/m0/s1
SMILES	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(CO2)O)O)O)O)O)O)C)C)C)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1180.55	Volume:	1100.414 ? Van der Waals volume.
Dense:	1.073	LogP:	-1.568 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-0.588 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.534 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	13.0	Rigid Bonds:	61.0
TPSA:	411.05 ? Topological Polar Surface Area.	H-Bond Acceptor:	27.0
H-Bond Donor:	14.0	Rings:	11.0
Heavy Atoms:	27.0

MedChem Properties

QED Drug-Likeness Score:	0.077	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.662	Fsp³:	0.982
MCE-18:	289.679 ? 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:	0.001	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.006 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.39 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.411	Promiscuous compounds:	0.006

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.39	MDCK Permeability:	-4.713
Pgp-inhibitor:	0.0	Pgp-substrate:	0.998
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):	1.0
20% Bioavailability (F20%):	0.359	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	1.0
Plasma Protein Binding (PPB):	26.703%	Volume Distribution (VD):	-0.537
Fu:	48.84% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.0
OATP1B3 inhibitor:	0.082	BCRP inhibitor:	0.0
BSEP inhibitor:	0.005

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	1.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	1.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.006	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
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):

-0.867

Half-life (T1/2):

3.913

ADMET: Toxicity

hERG Blockers:	0.012	hERG Blockers (10um):	0.245
Human Hepatotoxicity (H-HT):	0.532	Drug-induced Liver Injury (DILI):	0.381
AMES Toxicity:	0.595	Rat Oral Acute Toxicity:	0.052
Maximum Recommended Daily Dose:	0.148	Skin Sensitization:	0.008
Carcinogencity:	0.009	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.429	Ototoxicity:	1.0
Hematotoxicity:	0.002	Drug-induced Nephrotoxicity:	0.009
Genotoxicity:	0.001	RPMI-8226 Immunitoxicity:	0.17
A549 Cytotoxicity:	0.019	Hek293 Cytotoxicity:	0.941
BCF:	0.485 ? 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:	3.322 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.52 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.681 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[11087596]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	underground parts	n.a.	n.a.	PMID[12398537]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	fresh tubers	n.a.	n.a.	PMID[14738376]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell line	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	3.2	ug.mL-1	PMID[19943620]

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 NPC473817 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	27495
0.1-0.2	19934
0.2-0.3	1959
0.3-0.4	309
0.4-0.5	64
0.5-0.6	46
0.6-0.7	24
0.7-0.8	0
0.8-0.85	3
0.85-0.9	1
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC94086
0.9714	High Similarity	NPC220836
0.9048	High Similarity	NPC233433
0.8585	High Similarity	NPC232037
0.8349	Intermediate Similarity	NPC132080
0.8302	Intermediate Similarity	NPC475319
0.8087	Intermediate Similarity	NPC15918
0.7881	Intermediate Similarity	NPC305771
0.7881	Intermediate Similarity	NPC94072
0.7881	Intermediate Similarity	NPC169816
0.7706	Intermediate Similarity	NPC97700
0.7706	Intermediate Similarity	NPC184617
0.7706	Intermediate Similarity	NPC30856
0.7652	Intermediate Similarity	NPC470866
0.7611	Intermediate Similarity	NPC476112
0.7611	Intermediate Similarity	NPC307534
0.7607	Intermediate Similarity	NPC473505
0.7542	Intermediate Similarity	NPC273002
0.75	Intermediate Similarity	NPC475625
0.7368	Intermediate Similarity	NPC108072
0.7273	Intermediate Similarity	NPC92890
0.7217	Intermediate Similarity	NPC470864
0.7091	Intermediate Similarity	NPC202898
0.7043	Intermediate Similarity	NPC116756
0.7	Intermediate Similarity	NPC475351
0.6949	Remote Similarity	NPC92297
0.6887	Remote Similarity	NPC250393
0.6789	Remote Similarity	NPC215408
0.6581	Remote Similarity	NPC115165
0.6529	Remote Similarity	NPC84111
0.6529	Remote Similarity	NPC287483
0.6529	Remote Similarity	NPC470865
0.6508	Remote Similarity	NPC210569
0.6397	Remote Similarity	NPC329727
0.6364	Remote Similarity	NPC206003
0.6364	Remote Similarity	NPC473610
0.6343	Remote Similarity	NPC329807
0.6324	Remote Similarity	NPC481189
0.6241	Remote Similarity	NPC330026
0.6239	Remote Similarity	NPC234352
0.6186	Remote Similarity	NPC51172
0.6186	Remote Similarity	NPC49032
0.6179	Remote Similarity	NPC470862
0.6147	Remote Similarity	NPC325828
0.6116	Remote Similarity	NPC470863
0.6068	Remote Similarity	NPC473601
0.6066	Remote Similarity	NPC473518
0.6053	Remote Similarity	NPC107962
0.6016	Remote Similarity	NPC232611
0.5985	Remote Similarity	NPC263359
0.5952	Remote Similarity	NPC31896
0.595	Remote Similarity	NPC98018
0.595	Remote Similarity	NPC284104
0.595	Remote Similarity	NPC103616
0.5926	Remote Similarity	NPC481190
0.592	Remote Similarity	NPC83137
0.5878	Remote Similarity	NPC79900
0.5786	Remote Similarity	NPC329820
0.5748	Remote Similarity	NPC477811
0.5746	Remote Similarity	NPC244431
0.5656	Remote Similarity	NPC471464
0.5649	Remote Similarity	NPC480556
0.5615	Remote Similarity	NPC470867
0.5615	Remote Similarity	NPC262050
0.561	Remote Similarity	NPC128572
0.5603	Remote Similarity	NPC107188
0.5593	Remote Similarity	NPC125324
0.5575	Remote Similarity	NPC177834
0.5528	Remote Similarity	NPC249553
0.5373	Remote Similarity	NPC477807
0.5368	Remote Similarity	NPC32707
0.536	Remote Similarity	NPC151134
0.5339	Remote Similarity	NPC19400
0.5333	Remote Similarity	NPC6295
0.5304	Remote Similarity	NPC297348
0.5304	Remote Similarity	NPC249204
0.5304	Remote Similarity	NPC48339
0.5304	Remote Similarity	NPC141769
0.5304	Remote Similarity	NPC477547
0.5294	Remote Similarity	NPC264101
0.5246	Remote Similarity	NPC160426
0.5242	Remote Similarity	NPC602423
0.5214	Remote Similarity	NPC477451
0.521	Remote Similarity	NPC211354
0.5194	Remote Similarity	NPC470861
0.5185	Remote Similarity	NPC248202
0.5159	Remote Similarity	NPC300557
0.5152	Remote Similarity	NPC256983
0.5122	Remote Similarity	NPC14704
0.5115	Remote Similarity	NPC480554
0.5109	Remote Similarity	NPC477808
0.5039	Remote Similarity	NPC51520
0.5039	Remote Similarity	NPC182900
0.5039	Remote Similarity	NPC303069
0.5038	Remote Similarity	NPC480553

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473817 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7764
0.1-0.2	1340
0.2-0.3	38
0.3-0.4	6
0.4-0.5	0
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
0.6147	Remote Similarity	NPD8171	Phase 2
0.5862	Remote Similarity	NPD8170	Phase 2

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