NPASS Compound

Natural Product: NPC114692

Natural Product ID	NPC114692
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	VQTMNYUOKHAJED-RULIEQGVSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101035653
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 -11.3343 -0.4961 -2.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7468 -0.4758 -1.2560 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9393 -0.4372 -0.3246 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5891 -0.8905 1.0556 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7782 -2.1566 1.0236 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5561 -1.9120 0.1372 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0154 -1.6298 -1.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8237 -0.8968 0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5033 -1.2765 1.0313 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5019 -1.1881 2.5788 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8994 0.2666 2.8715 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9353 1.2295 2.2005 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3038 2.1395 3.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3705 2.9834 2.6455 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 0.4446 1.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5462 -0.2572 0.5214 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4843 -0.7772 -0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4669 -0.1539 -1.4520 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9654 -1.2510 -2.4559 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3936 -1.0057 -3.8271 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1363 0.4371 -4.0452 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3611 1.2709 -4.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 2.3446 -3.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4048 0.9065 -5.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2547 0.9726 -3.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1492 0.2264 -1.9386 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3825 1.0204 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 0.5808 -1.0151 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2398 1.5825 -1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 1.2519 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 1.2417 -0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7212 2.6678 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 0.3290 0.5410 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3799 0.3783 1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -0.0326 2.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 0.3766 0.9472 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4289 1.6629 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0664 0.6050 -0.3665 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9289 1.2635 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 0.6122 -1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 -0.2307 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 -0.7854 -0.5446 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0437 -2.2539 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4804 -2.7118 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -4.2211 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9989 -2.2069 -2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3508 -2.3285 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1530 -0.9859 0.7554 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7799 -0.3769 0.6761 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0818 1.1522 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0529 -0.5646 1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 -0.7889 1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 -0.6460 0.7339 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1890 -1.9627 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1524 -0.1331 0.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0966 0.1785 1.2469 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4683 -0.3062 0.8339 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8569 0.2996 -0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2422 1.6669 -0.5772 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0014 2.2563 0.8045 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4178 3.6418 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2843 4.4734 -0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0498 1.5217 1.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1242 2.5097 -1.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2782 -0.4694 -1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3859 0.0031 1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 0.4083 0.3942 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2014 -0.9428 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 1.3948 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 1.2831 2.6396 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2107 -1.7189 -4.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3475 -1.1568 -2.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9219 0.4350 4.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2733 -1.4887 3.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5791 -3.1768 0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7748 -1.1669 1.7529 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3545 0.8985 -0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8302 -1.4815 -2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5598 -0.3069 -3.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0993 0.2960 -2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1469 0.4221 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7823 -1.0119 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0379 -0.1161 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4634 -2.4401 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9560 -2.8520 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3585 -2.3051 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3112 -1.8256 2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8929 0.4927 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4060 1.8023 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1272 2.8039 3.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8448 1.5382 4.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7203 3.9015 2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1064 0.4982 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2482 0.6489 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6125 -2.2465 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 -1.3571 -4.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6099 0.5397 -5.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9943 1.6745 -5.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 -0.6693 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 -0.3683 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 2.6314 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 1.4637 -2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 0.2867 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 2.0731 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 3.2255 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 3.1140 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 2.8670 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -0.7214 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 -0.2723 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 1.4150 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 0.3991 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 -1.1261 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 2.4229 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 1.4807 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 2.0750 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 -0.4167 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 1.0117 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 2.3540 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 0.8881 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -0.3326 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -2.4725 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 -2.8221 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7248 -4.5812 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0455 -4.5408 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4406 -4.6716 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1772 -2.3412 -3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2445 -1.1289 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8449 -2.8372 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4131 -2.3891 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3502 -3.1530 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4200 -1.1221 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9374 1.2799 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3047 1.4758 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 1.6992 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3430 0.3129 2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6032 -1.4095 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1523 -0.1776 2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 -1.8376 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 -2.7405 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 -2.2850 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -1.9909 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8621 -0.3329 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4187 -1.4222 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9514 0.2964 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3003 1.6626 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9466 2.3990 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4515 3.5039 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1615 4.0884 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8289 4.6921 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7734 2.0039 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2888 0.1221 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9913 0.3351 2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -1.4691 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 -1.6031 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 -0.8528 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4149 1.1078 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 2.4389 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 0.6143 3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 -2.6631 -4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6564 -1.3437 -3.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4065 1.2890 4.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2134 -0.9865 3.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5254 -3.1977 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0387 -0.3884 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6579 1.5054 -0.5731 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 12 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 2 0 22 24 1 0 21 25 1 0 25 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 1 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 1 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 47 48 1 0 48 49 1 0 49 50 1 6 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 6 48 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 61 62 1 0 60 63 1 0 59 64 1 0 58 65 1 0 57 66 1 0 33 67 1 0 67 68 1 1 67 69 1 0 69 70 1 0 20 71 1 0 19 72 1 0 11 73 1 0 10 74 1 0 5 75 1 0 4 76 1 0 3 77 1 0 7 2 1 0 16 9 1 0 26 18 1 0 67 28 1 0 38 31 1 0 53 41 1 0 63 56 1 0 53 36 1 0 49 42 1 0 1 78 1 0 1 79 1 0 1 80 1 0 2 81 1 6 3 82 1 6 4 83 1 1 5 84 1 1 6 85 1 6 9 86 1 1 10 87 1 1 11 88 1 6 12 89 1 6 13 90 1 0 13 91 1 0 14 92 1 0 16 93 1 6 18 94 1 1 19 95 1 1 20 96 1 6 21 97 1 6 24 98 1 0 26 99 1 6 28100 1 6 29101 1 0 29102 1 0 30103 1 0 30104 1 0 32105 1 0 32106 1 0 32107 1 0 33108 1 6 34109 1 0 34110 1 0 35111 1 0 35112 1 0 37113 1 0 37114 1 0 37115 1 0 38116 1 6 39117 1 0 39118 1 0 40119 1 0 42120 1 6 43121 1 0 43122 1 0 45123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 1 50132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 52137 1 0 52138 1 0 54139 1 0 54140 1 0 54141 1 0 56142 1 1 57143 1 6 58144 1 6 59145 1 6 60146 1 1 61147 1 0 61148 1 0 62149 1 0 64150 1 0 65151 1 0 66152 1 0 68153 1 0 68154 1 0 68155 1 0 69156 1 0 69157 1 0 70158 1 0 71159 1 0 72160 1 0 73161 1 0 74162 1 0 75163 1 0 76164 1 0 77165 1 0 M END

Standard InCHIKey	VQTMNYUOKHAJED-RULIEQGVSA-N
Standard InCHI	InChI=1S/C54H88O23/c1-22-31(58)34(61)39(66)45(70-22)76-42-36(63)33(60)26(20-56)72-47(42)77-43-38(65)37(64)41(44(68)69)75-48(43)73-29-12-13-51(5)27(52(29,6)21-57)11-14-54(8)28(51)10-9-23-24-17-49(2,3)18-30(50(24,4)15-16-53(23,54)7)74-46-40(67)35(62)32(59)25(19-55)71-46/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69)/t22-,24-,25+,26+,27+,28+,29-,30+,31-,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42+,43+,45-,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](CO)O[C@H]1O[C@@H]1[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)C[C@H]([C@]4(C)CC[C@@]32C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)[C@@]1(C)CO)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1104.57	Volume:	1062.434 ? Van der Waals volume.
Dense:	1.04	LogP:	0.036 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.228 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.215 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	12.0	Rigid Bonds:	51.0
TPSA:	374.13 ? 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:	0.078	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.893	Fsp³:	0.944
MCE-18:	198.857 ? 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:	0.692	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.005 ? 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:	0.338	Promiscuous compounds:	0.155

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.435	MDCK Permeability:	-5.051
Pgp-inhibitor:	0.0	Pgp-substrate:	0.128
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):	0.987
20% Bioavailability (F20%):	0.866	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.253
Plasma Protein Binding (PPB):	62.681%	Volume Distribution (VD):	-0.396
Fu:	23.003% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.999	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.001	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:	0.001
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):

-0.494

Half-life (T1/2):

4.026

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.003
Human Hepatotoxicity (H-HT):	0.594	Drug-induced Liver Injury (DILI):	0.986
AMES Toxicity:	0.939	Rat Oral Acute Toxicity:	0.003
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.035	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.761	Drug-induced Nephrotoxicity:	0.997
Genotoxicity:	0.706	RPMI-8226 Immunitoxicity:	0.263
A549 Cytotoxicity:	0.927	Hek293 Cytotoxicity:	0.512
BCF:	1.004 ? 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:	3.41 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.847 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.821 ? 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
NPO20620	Eucalyptus cypellocarpa	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11000030]
NPO18462	Calliactis parasitica	Species	Hormathiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19033	Sargassum lacerifolium	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18125	Suillus variegatus	Species	Suillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17542	Aconitum orientale	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20277	Pentzia eenii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15338	Lampranthus aurantiacus	Species	Aizoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17315	Ceanothus integerrimus	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20620	Eucalyptus cypellocarpa	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24375	Micrococcus luteus	Species	Micrococcaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17315	Ceanothus integerrimus	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17542	Aconitum orientale	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17542	Aconitum orientale	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20620	Eucalyptus cypellocarpa	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17315	Ceanothus integerrimus	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12227	Xylopia acutiflora	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24375	Micrococcus luteus	Species	Micrococcaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO19033	Sargassum lacerifolium	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17542	Aconitum orientale	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17315	Ceanothus integerrimus	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20620	Eucalyptus cypellocarpa	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18462	Calliactis parasitica	Species	Hormathiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20346	Acacia retinoides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19504	Solanum canense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25819.1	Gueldenstaedtia verna subsp. multiflora	Subspecies	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20277	Pentzia eenii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18125	Suillus variegatus	Species	Suillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15338	Lampranthus aurantiacus	Species	Aizoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23977	Helichrysum moeserianum	Species	Asteraceae	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
Activity	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
NPT1135	Cell line	Hepatocyte	Rattus norvegicus	Activity	=	0.0	%	PMID[29353722]

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 NPC114692 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	23620
0.1-0.2	22144
0.2-0.3	2765
0.3-0.4	810
0.4-0.5	372
0.5-0.6	111
0.6-0.7	18
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
0.9891	High Similarity	NPC95437
0.9783	High Similarity	NPC131469
0.9	High Similarity	NPC313110
0.86	High Similarity	NPC187618
0.84	Intermediate Similarity	NPC236657
0.81	Intermediate Similarity	NPC118440
0.8058	Intermediate Similarity	NPC120116
0.713	Intermediate Similarity	NPC218954
0.6635	Remote Similarity	NPC12288
0.6514	Remote Similarity	NPC251768
0.6306	Remote Similarity	NPC482722
0.6306	Remote Similarity	NPC471963
0.6306	Remote Similarity	NPC162574
0.6296	Remote Similarity	NPC472949
0.6281	Remote Similarity	NPC484061
0.6281	Remote Similarity	NPC484062
0.6204	Remote Similarity	NPC482748
0.6147	Remote Similarity	NPC473884
0.6129	Remote Similarity	NPC484059
0.6129	Remote Similarity	NPC484060
0.6111	Remote Similarity	NPC25605
0.6087	Remote Similarity	NPC301449
0.6087	Remote Similarity	NPC601290
0.6053	Remote Similarity	NPC64715
0.6053	Remote Similarity	NPC302887
0.6048	Remote Similarity	NPC258617
0.595	Remote Similarity	NPC482736
0.595	Remote Similarity	NPC482738
0.5948	Remote Similarity	NPC477075
0.5938	Remote Similarity	NPC484063
0.5938	Remote Similarity	NPC484064
0.5865	Remote Similarity	NPC224121
0.5854	Remote Similarity	NPC277212
0.5854	Remote Similarity	NPC30279
0.5833	Remote Similarity	NPC164194
0.5812	Remote Similarity	NPC486564
0.5763	Remote Similarity	NPC160452
0.5752	Remote Similarity	NPC192791
0.575	Remote Similarity	NPC471962
0.5739	Remote Similarity	NPC139044
0.568	Remote Similarity	NPC82380
0.568	Remote Similarity	NPC244296
0.5669	Remote Similarity	NPC225791
0.5664	Remote Similarity	NPC475171
0.5652	Remote Similarity	NPC11551
0.56	Remote Similarity	NPC47995
0.5593	Remote Similarity	NPC114484
0.5577	Remote Similarity	NPC204407
0.5575	Remote Similarity	NPC157868
0.5565	Remote Similarity	NPC114304
0.5546	Remote Similarity	NPC23275
0.5546	Remote Similarity	NPC477076
0.5546	Remote Similarity	NPC477079
0.5538	Remote Similarity	NPC11577
0.5538	Remote Similarity	NPC141600
0.5536	Remote Similarity	NPC174679
0.5536	Remote Similarity	NPC279554
0.5536	Remote Similarity	NPC309780
0.5536	Remote Similarity	NPC59804
0.5524	Remote Similarity	NPC57362
0.552	Remote Similarity	NPC471550
0.5517	Remote Similarity	NPC148603
0.5508	Remote Similarity	NPC486563
0.5478	Remote Similarity	NPC242840
0.5424	Remote Similarity	NPC475504
0.541	Remote Similarity	NPC480939
0.541	Remote Similarity	NPC480936
0.5403	Remote Similarity	NPC151543
0.5391	Remote Similarity	NPC469946
0.5372	Remote Similarity	NPC477077
0.5372	Remote Similarity	NPC477078
0.5366	Remote Similarity	NPC472267
0.5366	Remote Similarity	NPC115656
0.5354	Remote Similarity	NPC46823
0.5345	Remote Similarity	NPC112352
0.5339	Remote Similarity	NPC475591
0.5339	Remote Similarity	NPC236870
0.5333	Remote Similarity	NPC276093
0.5328	Remote Similarity	NPC469947
0.5328	Remote Similarity	NPC480948
0.531	Remote Similarity	NPC136877
0.5304	Remote Similarity	NPC488561
0.5294	Remote Similarity	NPC257468
0.5294	Remote Similarity	NPC123796
0.5289	Remote Similarity	NPC482737
0.5289	Remote Similarity	NPC481079
0.5289	Remote Similarity	NPC482735
0.5276	Remote Similarity	NPC269484
0.5276	Remote Similarity	NPC470218
0.5276	Remote Similarity	NPC97918
0.5271	Remote Similarity	NPC470518
0.5271	Remote Similarity	NPC21691
0.5268	Remote Similarity	NPC270667
0.5254	Remote Similarity	NPC159309
0.5254	Remote Similarity	NPC173859
0.5254	Remote Similarity	NPC86222
0.5246	Remote Similarity	NPC470477
0.5242	Remote Similarity	NPC107536
0.5242	Remote Similarity	NPC280029
0.5242	Remote Similarity	NPC9470
0.5231	Remote Similarity	NPC265841
0.5231	Remote Similarity	NPC476774
0.521	Remote Similarity	NPC471383
0.5203	Remote Similarity	NPC187290
0.52	Remote Similarity	NPC252657
0.52	Remote Similarity	NPC88311
0.5164	Remote Similarity	NPC323359
0.5152	Remote Similarity	NPC476779
0.5128	Remote Similarity	NPC22956
0.5126	Remote Similarity	NPC40775
0.5126	Remote Similarity	NPC44716
0.5126	Remote Similarity	NPC480475
0.5124	Remote Similarity	NPC482755
0.5118	Remote Similarity	NPC323341
0.5116	Remote Similarity	NPC252289
0.5116	Remote Similarity	NPC305793
0.5115	Remote Similarity	NPC476780
0.5093	Remote Similarity	NPC606107
0.5086	Remote Similarity	NPC127056
0.5085	Remote Similarity	NPC75417
0.5079	Remote Similarity	NPC76972
0.5079	Remote Similarity	NPC469782
0.5079	Remote Similarity	NPC204414
0.5079	Remote Similarity	NPC610204
0.5043	Remote Similarity	NPC295371
0.5043	Remote Similarity	NPC482751
0.5042	Remote Similarity	NPC309714
0.5042	Remote Similarity	NPC605226
0.5041	Remote Similarity	NPC31193
0.504	Remote Similarity	NPC470915
0.5039	Remote Similarity	NPC123522
0.5039	Remote Similarity	NPC283417
0.5039	Remote Similarity	NPC100639
0.5039	Remote Similarity	NPC200049
0.5038	Remote Similarity	NPC65105
0.5037	Remote Similarity	NPC476775
0.5034	Remote Similarity	NPC124828

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC114692 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6960
0.1-0.2	2121
0.2-0.3	61
0.3-0.4	6
0.4-0.5	2
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