NPASS Compound

Natural Product: NPC107811

Natural Product ID	NPC107811
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	LTOOLRVQEJDNFR-DLMAKPSPSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11968863
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 157165 0 0 0 0 0 0 0 0999 V2000 9.7573 2.5771 1.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4257 1.2659 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6065 0.0917 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7943 0.0587 3.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 0.0301 3.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 -1.2143 2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6650 -2.3876 3.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6989 -0.6996 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 0.6848 2.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 1.1837 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 0.0693 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 0.0617 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 1.3341 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 1.4548 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 0.2222 -1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 0.3107 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -0.9417 -2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -2.2006 -2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 -2.1531 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -1.0703 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -1.3106 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -1.0666 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -2.3622 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -2.2847 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 -1.1863 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 -1.7402 3.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 -1.0324 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9492 -1.0338 -1.5578 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7280 -2.2405 -1.0665 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3928 -1.9404 0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5146 -0.9756 -0.0106 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9910 -0.0324 -1.0770 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6292 1.3388 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2617 1.8358 0.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 0.0780 -1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6373 -1.6130 -0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7796 -1.3428 0.2434 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9861 -1.0007 -0.5831 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5852 -2.2032 -1.2695 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6896 -3.4183 -1.2458 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8949 -3.5620 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1075 -2.5507 0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4688 -4.5672 -1.3745 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7584 -1.8957 -2.6215 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8780 -0.3196 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1349 0.9882 -0.1636 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.6185 1.0994 -0.4287 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.1095 2.4608 -0.0634 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.0523 3.5451 -0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7967 3.1459 0.5734 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6366 3.9919 1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4780 3.6919 2.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8486 1.7984 0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7508 3.8931 -1.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5512 2.4614 1.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9189 0.8741 -1.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 -1.3563 1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 -2.6071 -2.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7630 1.1099 2.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6649 0.0021 4.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7492 1.1135 5.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1515 1.1521 -0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3774 1.2497 -1.1778 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7977 2.5487 -1.8702 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2674 2.4696 -2.2537 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6644 1.0076 -2.4333 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4681 0.1917 -2.8771 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9399 -1.2109 -3.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9955 -1.1989 -4.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4356 0.1526 -1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6400 0.9682 -3.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0984 3.1015 -1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0594 2.7817 -3.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4217 3.3884 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1233 2.6439 2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8165 2.6562 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 1.3607 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5166 -0.8841 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7160 0.1094 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1006 -0.8763 3.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0620 0.8762 4.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6411 -1.4885 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7209 -2.6397 3.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 -2.2188 4.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 -3.2443 2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9698 -0.4857 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 0.6000 3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2037 2.1685 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0808 1.0630 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 0.4277 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 0.1511 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 2.2324 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 1.1536 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 2.2823 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 1.6331 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 0.1451 -2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.9331 -2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 0.9494 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -0.8316 -3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -2.5411 -3.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 -3.0710 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 -3.1464 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 -1.8492 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 -1.5843 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 -0.4944 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 -2.2228 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 -0.8379 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -2.8349 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -3.1561 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 -3.2302 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8386 -2.1766 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7037 -1.7310 2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 -1.1023 3.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -2.8168 3.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0686 -0.9915 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 -3.1148 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7084 -2.9067 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8373 -0.4210 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3672 -0.3957 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3305 2.0182 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7316 1.2687 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9709 2.4192 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6191 -0.6246 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6442 -0.2615 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5720 -2.4935 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0109 -3.4045 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0558 -4.5253 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8005 -3.5636 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3887 -4.4092 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6897 -1.5868 -2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6024 1.3091 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1959 0.3518 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9739 2.7921 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4657 4.4420 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9159 3.3063 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5006 3.7817 2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7247 5.0707 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7412 4.1781 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4259 4.5128 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0636 1.7694 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2708 -0.0373 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 -1.8509 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4252 -3.4422 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 1.3311 5.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 0.9282 6.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 2.0277 4.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3303 1.4010 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6787 3.4166 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3975 2.9806 -3.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0852 0.6604 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0969 0.6076 -3.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1356 -1.8205 -3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2775 -1.7676 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8206 -1.5672 -3.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3311 1.6461 -3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0297 2.9465 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6638 3.0312 -3.7792 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 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 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 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 40 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 51 52 1 0 50 53 1 0 49 54 1 0 48 55 1 0 47 56 1 0 30 57 1 0 29 58 1 0 9 59 1 0 5 60 1 0 60 61 1 0 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 67 70 1 0 66 71 1 0 65 72 1 0 64 73 1 0 59 5 1 0 70 63 1 0 25 8 1 0 35 28 1 0 42 37 1 0 53 46 1 0 25 11 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 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 21104 1 0 21105 1 0 21106 1 0 22107 1 0 23108 1 0 23109 1 0 24110 1 0 24111 1 0 26112 1 0 26113 1 0 26114 1 0 28115 1 6 29116 1 1 30117 1 1 31118 1 1 32119 1 6 33120 1 0 33121 1 0 34122 1 0 37123 1 1 38124 1 6 39125 1 1 40126 1 6 41127 1 0 41128 1 0 43129 1 0 44130 1 0 46131 1 6 47132 1 1 48133 1 6 49134 1 1 50135 1 6 51136 1 0 51137 1 0 52138 1 0 54139 1 0 55140 1 0 56141 1 0 57142 1 0 58143 1 0 61144 1 0 61145 1 0 61146 1 0 63147 1 1 64148 1 1 65149 1 6 66150 1 1 67151 1 6 68152 1 0 68153 1 0 69154 1 0 71155 1 0 72156 1 0 73157 1 0 M END

Standard InCHIKey	LTOOLRVQEJDNFR-DLMAKPSPSA-N
Standard InCHI	InChI=1S/C50H84O23/c1-20(66-44-39(61)36(58)34(56)29(16-51)68-44)8-13-50(64-5)21(2)32-28(73-50)15-26-24-7-6-22-14-23(9-11-48(22,3)25(24)10-12-49(26,32)4)67-45-41(63)38(60)42(31(18-53)70-45)71-47-43(33(55)27(54)19-65-47)72-46-40(62)37(59)35(57)30(17-52)69-46/h20-47,51-63H,6-19H2,1-5H3/t20?,21?,22?,23?,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?/m1/s1
SMILES	CC(CCC1(C(C)C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1052.54	Volume:	998.523 ? Van der Waals volume.
Dense:	1.054	LogP:	0.22 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.964 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.381 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	15.0	Rigid Bonds:	48.0
TPSA:	355.29 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	13.0	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:	6.806	Fsp³:	1.0
MCE-18:	177.92 ? 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:	0.411	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.011 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.009 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.299	Promiscuous compounds:	0.003

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.508	MDCK Permeability:	-4.984
Pgp-inhibitor:	0.0	Pgp-substrate:	0.22
PAMPA:	0.987 ? 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):	0.873
20% Bioavailability (F20%):	0.0	30% Bioavailability (F30%):	0.984
50% Bioavailability (F50%):	0.969

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.606	MRP1:	0.72
Plasma Protein Binding (PPB):	34.006%	Volume Distribution (VD):	-0.473
Fu:	51.746% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.911
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.003	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:	0.003
HLM stability:	0.039 ? 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):

-0.28

Half-life (T1/2):

5.207

ADMET: Toxicity

hERG Blockers:	0.006	hERG Blockers (10um):	0.009
Human Hepatotoxicity (H-HT):	0.798	Drug-induced Liver Injury (DILI):	0.908
AMES Toxicity:	0.977	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.006	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.296	Drug-induced Nephrotoxicity:	0.743
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.26
A549 Cytotoxicity:	0.938	Hek293 Cytotoxicity:	0.656
BCF:	1.717 ? 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:	3.899 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.285 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.345 ? 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
NPO6867	Asparagus curillus	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6867	Asparagus curillus	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6867	Asparagus curillus	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6867	Asparagus curillus	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

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 NPC107811 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	26855
0.1-0.2	19716
0.2-0.3	2464
0.3-0.4	580
0.4-0.5	154
0.5-0.6	53
0.6-0.7	27
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7396	Intermediate Similarity	NPC107962
0.7204	Intermediate Similarity	NPC325828
0.7143	Intermediate Similarity	NPC116756
0.7009	Intermediate Similarity	NPC470864
0.7	Intermediate Similarity	NPC470866
0.6857	Remote Similarity	NPC97700
0.6857	Remote Similarity	NPC30856
0.6822	Remote Similarity	NPC475625
0.6804	Remote Similarity	NPC250393
0.6727	Remote Similarity	NPC132080
0.6698	Remote Similarity	NPC184617
0.6495	Remote Similarity	NPC297348
0.6495	Remote Similarity	NPC249204
0.6495	Remote Similarity	NPC48339
0.6495	Remote Similarity	NPC141769
0.6495	Remote Similarity	NPC477547
0.6455	Remote Similarity	NPC232037
0.6337	Remote Similarity	NPC211354
0.6337	Remote Similarity	NPC107188
0.6321	Remote Similarity	NPC475643
0.6311	Remote Similarity	NPC6295
0.6263	Remote Similarity	NPC234352
0.6262	Remote Similarity	NPC92890
0.62	Remote Similarity	NPC477451
0.6132	Remote Similarity	NPC475351
0.6078	Remote Similarity	NPC206003
0.6078	Remote Similarity	NPC473610
0.6038	Remote Similarity	NPC160426
0.6019	Remote Similarity	NPC19400
0.6018	Remote Similarity	NPC232611
0.6	Remote Similarity	NPC128572
0.6	Remote Similarity	NPC177834
0.5913	Remote Similarity	NPC470862
0.5909	Remote Similarity	NPC51172
0.5909	Remote Similarity	NPC49032
0.5862	Remote Similarity	NPC233433
0.5849	Remote Similarity	NPC125324
0.5818	Remote Similarity	NPC477809
0.5785	Remote Similarity	NPC220836
0.5766	Remote Similarity	NPC471464
0.5752	Remote Similarity	NPC115165
0.5714	Remote Similarity	NPC470867
0.5641	Remote Similarity	NPC476112
0.5641	Remote Similarity	NPC307534
0.5537	Remote Similarity	NPC94086
0.5537	Remote Similarity	NPC473817
0.5526	Remote Similarity	NPC98018
0.5526	Remote Similarity	NPC284104
0.5526	Remote Similarity	NPC103616
0.5508	Remote Similarity	NPC83137
0.5481	Remote Similarity	NPC294686
0.5462	Remote Similarity	NPC84111
0.5462	Remote Similarity	NPC287483
0.5462	Remote Similarity	NPC470865
0.5431	Remote Similarity	NPC470863
0.5372	Remote Similarity	NPC232054
0.5364	Remote Similarity	NPC195297
0.5351	Remote Similarity	NPC6806
0.534	Remote Similarity	NPC485594
0.5339	Remote Similarity	NPC194207
0.5339	Remote Similarity	NPC22779
0.5328	Remote Similarity	NPC262050
0.5299	Remote Similarity	NPC475550
0.5278	Remote Similarity	NPC54619
0.5273	Remote Similarity	NPC470432
0.5273	Remote Similarity	NPC230507
0.5273	Remote Similarity	NPC485595
0.5254	Remote Similarity	NPC473518
0.5234	Remote Similarity	NPC263359
0.5234	Remote Similarity	NPC222731
0.5221	Remote Similarity	NPC473601
0.5214	Remote Similarity	NPC475319
0.5189	Remote Similarity	NPC291203
0.5189	Remote Similarity	NPC217205
0.5185	Remote Similarity	NPC121453
0.5089	Remote Similarity	NPC70204
0.5082	Remote Similarity	NPC477811
0.5045	Remote Similarity	NPC215408
0.5043	Remote Similarity	NPC480555
0.5043	Remote Similarity	NPC151134
0.5043	Remote Similarity	NPC150372
0.5041	Remote Similarity	NPC108072
0.5041	Remote Similarity	NPC31896
0.5037	Remote Similarity	NPC329807
0.5036	Remote Similarity	NPC481189

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC107811 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7640
0.1-0.2	1427
0.2-0.3	69
0.3-0.4	10
0.4-0.5	2
0.5-0.6	0
0.6-0.7	1
0.7-0.8	1
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
0.7204	Intermediate Similarity	NPD8171	Phase 2
0.6154	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