NPASS Compound

Natural Product: NPC126918

Natural Product ID	NPC126918
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	AAJHVVLGKCKBSH-HSZGLWAXSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11968931
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 156165 0 0 0 0 0 0 0 0999 V2000 6.3482 2.2255 2.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0446 0.9166 2.0666 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1594 1.0718 0.8584 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6149 -0.0793 -0.0096 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3969 -0.9762 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 0.0204 -0.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9271 -0.5238 0.2086 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4593 -1.3919 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 -1.7687 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 -1.0517 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -1.5306 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 -0.4047 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 0.6802 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 1.2631 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 0.2397 0.6365 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5658 0.0401 2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 0.6501 0.2875 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4242 1.7811 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 2.1250 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 0.8627 1.1231 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4564 0.1596 2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 -0.9112 -0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 -0.7447 0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5060 0.1085 -0.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8721 -0.5585 -1.9602 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3099 -2.0028 -1.7320 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6143 -2.6852 -0.6217 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5085 -3.5648 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9555 -4.3941 -0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0540 -1.9423 0.3627 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6926 -1.9799 -1.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3594 -2.5619 -2.6550 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3043 -3.6092 -2.0965 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2118 -2.9949 -1.0874 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2602 -1.5065 -1.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8706 -0.8474 -2.3765 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.0990 -0.3052 -3.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1718 -1.6115 -3.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6051 -1.1503 -0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5034 -3.5749 -1.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9877 -4.2427 -3.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7869 -0.5405 -2.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5612 0.4630 0.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6572 1.7995 0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9167 2.3581 -0.1583 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4233 3.5898 0.5126 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4738 3.3850 1.9967 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5999 2.2905 2.5114 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3091 0.9825 2.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4463 0.1207 3.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4663 2.0840 1.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0697 4.5891 2.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7443 3.8393 0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6394 2.6258 -1.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6834 -0.6756 0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 0.3233 1.4140 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2047 -0.2983 2.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5468 0.2963 2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3480 0.8568 0.7486 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1384 2.1379 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6886 -0.0765 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8972 -0.6242 -0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0486 0.0373 -0.5926 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0124 -0.4620 0.4984 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4380 -0.4868 0.0354 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6977 0.6694 -0.9228 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7168 0.5636 -2.0770 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4782 0.0280 -3.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6928 -0.1406 -4.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7192 -0.3731 -1.7999 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6454 1.8771 -0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7913 -1.6958 -0.5513 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9354 0.2667 1.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9938 1.2363 0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 2.1313 3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 2.9741 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2982 2.6679 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6957 0.1407 2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3767 2.0549 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9055 0.2832 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 -1.7305 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 -1.5550 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 0.5848 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 -1.1814 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -0.7990 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 -2.2997 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 -2.7289 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -2.3788 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -2.0183 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 0.0480 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 0.3399 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 1.5294 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 1.6301 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 2.1182 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 -0.6935 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 0.9970 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 -0.4388 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 1.0480 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 1.6523 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 2.6833 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1489 2.7829 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 2.5942 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -0.8192 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 0.7794 3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3953 0.0280 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 -0.2507 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9604 1.0450 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6930 -0.0517 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0875 -2.5240 -2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3264 -3.3952 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 -2.9094 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0194 -4.1532 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 -4.6015 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7070 -2.9775 -3.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6511 -4.4207 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8125 -3.3060 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7009 -1.0626 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2609 0.0640 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9444 -0.1160 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8287 0.6555 -3.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4372 -1.0219 -3.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8937 -1.3871 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4365 -4.5386 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8827 -3.8392 -3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 0.1065 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7981 2.3108 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7491 1.6277 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8382 4.4790 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5126 3.2025 2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2380 2.6107 3.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6901 0.4816 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1845 1.1270 3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5365 -0.7973 3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6377 4.3566 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2801 4.1861 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8999 3.2783 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2633 -1.3866 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8838 -0.1338 3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3280 -0.4982 2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8434 1.0450 2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1944 2.5011 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4898 2.9367 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0638 2.1694 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4022 0.5065 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8802 -0.8849 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0606 1.1200 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7171 -1.5068 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1320 -0.3273 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7361 0.5297 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3347 1.5662 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3251 0.7331 -3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9543 -0.9382 -2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3041 -1.0458 -4.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4532 2.4454 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4577 -2.1999 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8642 -0.2846 2.4797 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 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 12 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 26 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 35 39 1 0 34 40 1 0 33 41 1 0 25 42 1 0 24 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 48 51 1 0 47 52 1 0 46 53 1 0 45 54 1 0 4 55 1 0 56 55 1 6 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 1 59 61 1 0 61 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 74 1 0 56 2 1 0 70 63 1 0 20 3 1 0 30 23 1 0 38 32 1 0 51 44 1 0 74 56 1 0 20 6 1 0 17 7 1 0 15 10 1 0 1 75 1 0 1 76 1 0 1 77 1 0 2 78 1 1 3 79 1 6 4 80 1 6 5 81 1 0 5 82 1 0 6 83 1 6 7 84 1 1 8 85 1 0 8 86 1 0 9 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 16 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 23106 1 1 24107 1 6 25108 1 6 26109 1 6 27110 1 1 28111 1 0 28112 1 0 29113 1 0 32114 1 6 33115 1 1 34116 1 1 35117 1 1 36118 1 1 37119 1 0 37120 1 0 37121 1 0 39122 1 0 40123 1 0 41124 1 0 42125 1 0 44126 1 6 45127 1 6 46128 1 1 47129 1 1 48130 1 1 49131 1 0 49132 1 0 50133 1 0 52134 1 0 53135 1 0 54136 1 0 57137 1 0 57138 1 0 58139 1 0 58140 1 0 60141 1 0 60142 1 0 60143 1 0 61144 1 0 61145 1 0 63146 1 6 64147 1 1 65148 1 1 66149 1 6 67150 1 6 68151 1 0 68152 1 0 69153 1 0 71154 1 0 72155 1 0 73156 1 0 M END

Standard InCHIKey	AAJHVVLGKCKBSH-HSZGLWAXSA-N
Standard InCHI	InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21(2)66-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,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-,51-/m0/s1
SMILES	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5CC(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](C)O2)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@@]21CC[C@@](C)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O2

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1062.52	Volume:	1004.626 ? Van der Waals volume.
Dense:	1.058	LogP:	0.33 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.258 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.123 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	12.0	Rigid Bonds:	53.0
TPSA:	355.29 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	13.0	Rings:	10.0
Heavy Atoms:	23.0

MedChem Properties

QED Drug-Likeness Score:	0.088	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.296	Fsp³:	0.961
MCE-18:	266.0 ? 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:	0.547	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? 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:	0.236	Promiscuous compounds:	0.018

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.923	MDCK Permeability:	-4.887
Pgp-inhibitor:	0.0	Pgp-substrate:	0.792
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):	0.983
20% Bioavailability (F20%):	0.828	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.01	MRP1:	0.096
Plasma Protein Binding (PPB):	61.967%	Volume Distribution (VD):	-0.381
Fu:	29.635% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.003
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:	0.004	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.001
HLM stability:	0.016 ? 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):

-0.349

Half-life (T1/2):

3.329

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.002
Human Hepatotoxicity (H-HT):	0.738	Drug-induced Liver Injury (DILI):	0.984
AMES Toxicity:	0.997	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.127	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.866	Drug-induced Nephrotoxicity:	0.994
Genotoxicity:	0.372	RPMI-8226 Immunitoxicity:	0.374
A549 Cytotoxicity:	0.996	Hek293 Cytotoxicity:	0.888
BCF:	1.378 ? 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:	3.351 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.479 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.746 ? 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
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6705789]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Hay	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Hull Husk	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16509	Avena sativa	Species	Poaceae	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 NPC126918 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	23899
0.1-0.2	22296
0.2-0.3	2673
0.3-0.4	793
0.4-0.5	104
0.5-0.6	43
0.6-0.7	30
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	Natural Product ID
0.7981	Intermediate Similarity	NPC480555
0.7981	Intermediate Similarity	NPC150372
0.7944	Intermediate Similarity	NPC194207
0.7944	Intermediate Similarity	NPC22779
0.7692	Intermediate Similarity	NPC470433
0.7692	Intermediate Similarity	NPC46190
0.7692	Intermediate Similarity	NPC171073
0.7619	Intermediate Similarity	NPC248746
0.7589	Intermediate Similarity	NPC232054
0.7547	Intermediate Similarity	NPC42171
0.7523	Intermediate Similarity	NPC475333
0.7523	Intermediate Similarity	NPC224098
0.7523	Intermediate Similarity	NPC208383
0.7411	Intermediate Similarity	NPC480553
0.7273	Intermediate Similarity	NPC269297
0.7273	Intermediate Similarity	NPC222202
0.7232	Intermediate Similarity	NPC480554
0.7094	Intermediate Similarity	NPC480556
0.7048	Intermediate Similarity	NPC94272
0.6916	Remote Similarity	NPC113044
0.6916	Remote Similarity	NPC283829
0.6916	Remote Similarity	NPC161676
0.6909	Remote Similarity	NPC6806
0.6786	Remote Similarity	NPC73243
0.6786	Remote Similarity	NPC244086
0.6786	Remote Similarity	NPC84956
0.675	Remote Similarity	NPC224314
0.6696	Remote Similarity	NPC475182
0.6667	Remote Similarity	NPC247037
0.6609	Remote Similarity	NPC309278
0.6607	Remote Similarity	NPC300557
0.6518	Remote Similarity	NPC477809
0.6496	Remote Similarity	NPC249265
0.6466	Remote Similarity	NPC13193
0.6441	Remote Similarity	NPC23808
0.6441	Remote Similarity	NPC87998
0.6429	Remote Similarity	NPC602423
0.6422	Remote Similarity	NPC470432
0.6422	Remote Similarity	NPC230507
0.6325	Remote Similarity	NPC32361
0.6306	Remote Similarity	NPC305423
0.629	Remote Similarity	NPC477808
0.6273	Remote Similarity	NPC6295
0.6228	Remote Similarity	NPC122819
0.6198	Remote Similarity	NPC308140
0.619	Remote Similarity	NPC181845
0.6102	Remote Similarity	NPC475550
0.6018	Remote Similarity	NPC14704
0.6	Remote Similarity	NPC19400
0.5982	Remote Similarity	NPC485595
0.5943	Remote Similarity	NPC165439
0.5935	Remote Similarity	NPC287885
0.5913	Remote Similarity	NPC98696
0.5897	Remote Similarity	NPC124677
0.5833	Remote Similarity	NPC486386
0.5738	Remote Similarity	NPC254255
0.5726	Remote Similarity	NPC265275
0.5726	Remote Similarity	NPC477811
0.5667	Remote Similarity	NPC102016
0.5667	Remote Similarity	NPC95051
0.5652	Remote Similarity	NPC141433
0.5652	Remote Similarity	NPC195297
0.55	Remote Similarity	NPC249553
0.547	Remote Similarity	NPC160426
0.544	Remote Similarity	NPC218571
0.544	Remote Similarity	NPC487615
0.5372	Remote Similarity	NPC471464
0.5333	Remote Similarity	NPC475643
0.5328	Remote Similarity	NPC150057
0.5328	Remote Similarity	NPC147753
0.5312	Remote Similarity	NPC31896
0.531	Remote Similarity	NPC477451
0.525	Remote Similarity	NPC40440
0.525	Remote Similarity	NPC486388
0.5246	Remote Similarity	NPC182900
0.521	Remote Similarity	NPC470748
0.5203	Remote Similarity	NPC128572
0.5172	Remote Similarity	NPC306131
0.5172	Remote Similarity	NPC211354
0.5172	Remote Similarity	NPC200802
0.5169	Remote Similarity	NPC15249
0.5169	Remote Similarity	NPC306991
0.5169	Remote Similarity	NPC25455
0.5133	Remote Similarity	NPC297348
0.5133	Remote Similarity	NPC249204
0.5133	Remote Similarity	NPC48339
0.5133	Remote Similarity	NPC141769
0.5133	Remote Similarity	NPC477547
0.5085	Remote Similarity	NPC107962
0.5085	Remote Similarity	NPC295980
0.5083	Remote Similarity	NPC600116
0.5037	Remote Similarity	NPC210569

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC126918 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7588
0.1-0.2	1480
0.2-0.3	73
0.3-0.4	5
0.4-0.5	2
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
0.6228	Remote Similarity	NPD8449	Approved
0.5328	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