NPASS Compound

Natural Product: NPC487615

Natural Product ID	NPC487615
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	MPMJTPUDGSNZCJ-OFKMVZHWSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	76318698
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 154162 0 0 0 0 0 0 0 0999 V2000 7.8558 -1.4366 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2457 -0.3240 0.6814 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1796 -0.8557 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9126 -1.3421 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8596 -0.3661 -1.5821 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3263 0.5874 -0.5921 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1121 1.9270 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 0.8861 -1.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6224 -0.3634 -1.8807 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4248 -0.9854 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 0.2672 -0.7362 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5195 0.2735 0.0823 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4054 -0.8037 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 -0.4823 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 0.7031 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 0.8838 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 1.6814 -0.3137 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5629 2.9743 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1108 2.8067 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 1.9206 0.3155 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4380 2.7218 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.6796 -0.0982 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9945 2.5835 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 2.5025 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 1.0868 -0.1038 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2288 0.6696 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 1.9550 -0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4625 1.3328 -1.0086 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5240 0.5269 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1714 -0.3093 -1.3401 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8646 0.6693 -2.3015 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8375 1.6343 -2.8192 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5422 2.6931 -3.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2495 2.1420 -4.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1615 2.2852 -1.7791 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3601 -0.0740 -3.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0124 -1.2895 -0.9097 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5817 -2.5172 -1.3356 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2776 -3.4989 -0.2230 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4764 -4.6202 -0.8556 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1342 -5.1335 -2.1162 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6989 -4.0422 -2.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4832 -3.1444 -2.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0422 -6.1160 -1.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2128 -4.0627 -1.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4496 -3.9653 0.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0312 -0.1392 0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6064 0.3732 1.9559 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3204 -0.6137 2.8113 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1204 0.1565 3.8444 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4448 1.3670 4.3779 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3466 1.9337 3.5453 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9075 3.0577 2.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6607 1.0084 2.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0060 1.1738 5.7135 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3970 0.4803 3.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2083 -1.4414 2.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 -1.1405 -1.9319 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.3056 -2.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6953 0.0782 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4936 -1.0224 0.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8231 -0.6539 0.9743 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5017 -1.4750 2.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7155 -2.1990 1.4893 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5780 -1.2034 0.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7902 -0.3373 -0.1547 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3594 -0.2903 -1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5801 0.5083 -2.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4988 -0.8674 -0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1378 -0.3651 1.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2943 -3.2270 0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7917 -0.7314 3.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9270 -1.0963 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 -1.9158 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6415 -2.2315 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6440 0.5304 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0074 -1.6495 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 -0.0250 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4410 -2.1435 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -1.8957 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3751 0.1981 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 2.6233 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 2.3155 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1281 1.7881 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 1.7835 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 -0.1141 -2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -1.5954 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8328 -1.6177 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 0.8113 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 0.1517 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 -0.9536 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -1.7496 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -1.3232 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1634 -0.1228 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7959 1.3181 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 1.0328 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0027 3.4933 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6686 3.5765 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 2.3388 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 3.7920 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 2.3856 2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 3.7764 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 2.8036 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 1.9249 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 2.3425 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 3.6526 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 3.1001 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 2.9507 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 0.8960 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -0.4038 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1276 1.2762 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9489 0.6373 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2834 1.3030 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3245 -0.7354 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6426 1.2112 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1295 1.0225 -3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2598 3.1889 -2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 3.4292 -3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7119 1.4389 -5.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2643 -0.4498 -3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6419 -2.3834 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6265 -3.0256 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3671 -5.4382 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3006 -5.6151 -2.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2515 -4.4710 -3.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8467 -3.4288 -3.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6675 -5.7926 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4995 -4.7401 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2677 -4.1160 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3403 1.1888 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5618 -1.1956 3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3060 -0.5363 4.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2336 2.1732 4.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6026 2.3863 4.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7172 4.0335 3.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4698 3.0836 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0128 2.9928 2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8253 1.0241 6.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2768 0.8015 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8362 -1.7906 2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9246 -0.1941 -3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9959 0.8908 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8248 0.4551 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8852 0.4131 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7740 -2.2822 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2499 -2.6419 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3694 -1.7285 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6326 0.6989 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3934 0.0971 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3308 -1.3253 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5158 1.4283 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4401 0.4897 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3464 -3.1205 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9589 0.2019 2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 17 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 31 36 1 0 30 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 40 45 1 0 39 46 1 0 29 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 51 55 1 0 50 56 1 0 49 57 1 0 9 58 1 0 5 59 1 6 2 60 1 0 60 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 66 69 1 0 65 70 1 0 64 71 1 0 63 72 1 0 58 5 1 0 69 62 1 0 25 8 1 0 35 28 1 0 43 38 1 0 54 48 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 6 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 6 81 1 1 7 82 1 0 7 83 1 0 7 84 1 0 8 85 1 6 9 86 1 6 10 87 1 0 10 88 1 0 11 89 1 6 12 90 1 1 13 91 1 0 13 92 1 0 14 93 1 0 16 94 1 0 16 95 1 0 17 96 1 6 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 21101 1 0 21102 1 0 21103 1 0 22104 1 6 23105 1 0 23106 1 0 24107 1 0 24108 1 0 26109 1 0 26110 1 0 26111 1 0 28112 1 6 29113 1 1 30114 1 6 31115 1 1 32116 1 6 33117 1 0 33118 1 0 34119 1 0 36120 1 0 38121 1 6 39122 1 1 40123 1 1 41124 1 6 42125 1 0 42126 1 0 44127 1 0 45128 1 0 46129 1 0 48130 1 6 49131 1 1 50132 1 1 51133 1 1 52134 1 1 53135 1 0 53136 1 0 53137 1 0 55138 1 0 56139 1 0 57140 1 0 59141 1 0 60142 1 0 60143 1 0 62144 1 1 63145 1 1 64146 1 1 65147 1 6 66148 1 1 67149 1 0 67150 1 0 68151 1 0 70152 1 0 71153 1 0 72154 1 0 M END

Standard InCHIKey	MPMJTPUDGSNZCJ-OFKMVZHWSA-N
Standard InCHI	InChI=1S/C50H82O22/c1-20(18-64-44-40(61)38(59)35(56)30(16-51)68-44)8-13-50(63)21(2)32-29(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)67-47-43(71-46-41(62)37(58)33(54)22(3)66-46)42(36(57)31(17-52)69-47)70-45-39(60)34(55)28(53)19-65-45/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44-,45+,46+,47-,48+,49+,50-/m1/s1
SMILES	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1034.53	Volume:	987.096 ? Van der Waals volume.
Dense:	1.048	LogP:	1.064 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.909 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.214 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	48.0
TPSA:	346.06 ? Topological Polar Surface Area.	H-Bond Acceptor:	22.0
H-Bond Donor:	13.0	Rings:	9.0
Heavy Atoms:	22.0

MedChem Properties

QED Drug-Likeness Score:	0.081	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.757	Fsp³:	0.96
MCE-18:	176.327 ? 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:	0.591	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? 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:	0.275	Promiscuous compounds:	0.044

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.643	MDCK Permeability:	-5.161
Pgp-inhibitor:	0.0	Pgp-substrate:	0.999
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):	0.574
20% Bioavailability (F20%):	0.38	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.007
Plasma Protein Binding (PPB):	43.54%	Volume Distribution (VD):	-0.368
Fu:	36.853% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.175
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:	0.005	CYP3A4-substrate:	0.997
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.911
HLM stability:	0.225 ? 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):

-0.233

Half-life (T1/2):

3.193

ADMET: Toxicity

hERG Blockers:	0.006	hERG Blockers (10um):	0.014
Human Hepatotoxicity (H-HT):	0.408	Drug-induced Liver Injury (DILI):	0.873
AMES Toxicity:	0.936	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.009	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.414	Drug-induced Nephrotoxicity:	0.95
Genotoxicity:	0.003	RPMI-8226 Immunitoxicity:	0.312
A549 Cytotoxicity:	0.957	Hek293 Cytotoxicity:	0.808
BCF:	1.5 ? 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:	3.361 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.541 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.819 ? 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
NPO9062	Lilium longiflorum Thunb.	Strain	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21524113]
NPO9062	Lilium longiflorum Thunb.	Strain	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9062	Lilium longiflorum Thunb.	Strain	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9062	Lilium longiflorum Thunb.	Strain	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9062	Lilium longiflorum Thunb.	Strain	Liliaceae	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
GI	1

Activity Type	# Activity
Organism	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
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	GI	=	25.0	%	PMID[21524113]

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 NPC487615 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	24704
0.1-0.2	21586
0.2-0.3	2606
0.3-0.4	743
0.4-0.5	97
0.5-0.6	75
0.6-0.7	27
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC218571
0.9479	High Similarity	NPC102016
0.9479	High Similarity	NPC95051
0.8462	Intermediate Similarity	NPC249265
0.802	Intermediate Similarity	NPC98696
0.7981	Intermediate Similarity	NPC73243
0.7981	Intermediate Similarity	NPC244086
0.7981	Intermediate Similarity	NPC84956
0.783	Intermediate Similarity	NPC247037
0.7545	Intermediate Similarity	NPC23808
0.7545	Intermediate Similarity	NPC87998
0.7273	Intermediate Similarity	NPC309278
0.7156	Intermediate Similarity	NPC98018
0.7156	Intermediate Similarity	NPC284104
0.7156	Intermediate Similarity	NPC103616
0.6972	Remote Similarity	NPC300557
0.6789	Remote Similarity	NPC602423
0.6724	Remote Similarity	NPC84111
0.6724	Remote Similarity	NPC287483
0.6724	Remote Similarity	NPC470865
0.6637	Remote Similarity	NPC51520
0.6637	Remote Similarity	NPC303069
0.661	Remote Similarity	NPC232054
0.6607	Remote Similarity	NPC150057
0.6607	Remote Similarity	NPC147753
0.646	Remote Similarity	NPC475182
0.6355	Remote Similarity	NPC476538
0.6355	Remote Similarity	NPC476539
0.6303	Remote Similarity	NPC92297
0.6293	Remote Similarity	NPC470863
0.6262	Remote Similarity	NPC476540
0.6262	Remote Similarity	NPC476541
0.6239	Remote Similarity	NPC475333
0.6239	Remote Similarity	NPC224098
0.6239	Remote Similarity	NPC208383
0.6186	Remote Similarity	NPC194207
0.6186	Remote Similarity	NPC22779
0.6154	Remote Similarity	NPC486386
0.6091	Remote Similarity	NPC485601
0.605	Remote Similarity	NPC254255
0.6048	Remote Similarity	NPC480556
0.6038	Remote Similarity	NPC485602
0.5984	Remote Similarity	NPC31896
0.5981	Remote Similarity	NPC291203
0.5981	Remote Similarity	NPC217205
0.5952	Remote Similarity	NPC273002
0.592	Remote Similarity	NPC248202
0.5897	Remote Similarity	NPC480555
0.5897	Remote Similarity	NPC150372
0.5854	Remote Similarity	NPC308140
0.5833	Remote Similarity	NPC470861
0.5827	Remote Similarity	NPC477808
0.5812	Remote Similarity	NPC48886
0.5812	Remote Similarity	NPC94881
0.5789	Remote Similarity	NPC113044
0.5789	Remote Similarity	NPC283829
0.5789	Remote Similarity	NPC161676
0.5772	Remote Similarity	NPC477811
0.5769	Remote Similarity	NPC263359
0.5752	Remote Similarity	NPC94272
0.5739	Remote Similarity	NPC475351
0.5736	Remote Similarity	NPC208832
0.569	Remote Similarity	NPC486388
0.5678	Remote Similarity	NPC6806
0.566	Remote Similarity	NPC485600
0.5659	Remote Similarity	NPC210569
0.5656	Remote Similarity	NPC197003
0.5645	Remote Similarity	NPC256983
0.5645	Remote Similarity	NPC480553
0.5641	Remote Similarity	NPC470433
0.5641	Remote Similarity	NPC46190
0.5641	Remote Similarity	NPC171073
0.5614	Remote Similarity	NPC306991
0.553	Remote Similarity	NPC305771
0.553	Remote Similarity	NPC94072
0.553	Remote Similarity	NPC169816
0.5517	Remote Similarity	NPC305423
0.5517	Remote Similarity	NPC485599
0.5484	Remote Similarity	NPC480554
0.5447	Remote Similarity	NPC116756
0.5417	Remote Similarity	NPC51172
0.5417	Remote Similarity	NPC49032
0.5385	Remote Similarity	NPC14704
0.5366	Remote Similarity	NPC269297
0.5366	Remote Similarity	NPC222202
0.5364	Remote Similarity	NPC181845
0.5349	Remote Similarity	NPC190939
0.5345	Remote Similarity	NPC470432
0.5345	Remote Similarity	NPC230507
0.5333	Remote Similarity	NPC248746
0.5333	Remote Similarity	NPC122819
0.5328	Remote Similarity	NPC97700
0.5328	Remote Similarity	NPC30856
0.5303	Remote Similarity	NPC15918
0.5299	Remote Similarity	NPC244431
0.5207	Remote Similarity	NPC477809
0.52	Remote Similarity	NPC13193
0.5194	Remote Similarity	NPC167183
0.5167	Remote Similarity	NPC473601
0.5164	Remote Similarity	NPC42171
0.5161	Remote Similarity	NPC475319
0.5154	Remote Similarity	NPC470866
0.5152	Remote Similarity	NPC224314
0.513	Remote Similarity	NPC206003
0.513	Remote Similarity	NPC473610
0.5126	Remote Similarity	NPC470748
0.5116	Remote Similarity	NPC287885
0.5085	Remote Similarity	NPC15249
0.5085	Remote Similarity	NPC25455
0.5081	Remote Similarity	NPC308459
0.5075	Remote Similarity	NPC79900
0.5044	Remote Similarity	NPC272015
0.5043	Remote Similarity	NPC86020
0.5041	Remote Similarity	NPC40440
0.5039	Remote Similarity	NPC132080
0.5039	Remote Similarity	NPC232611
0.5038	Remote Similarity	NPC262050

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC487615 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7729
0.1-0.2	1351
0.2-0.3	63
0.3-0.4	5
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
0.6607	Remote Similarity	NPD8450	Suspended
0.5333	Remote Similarity	NPD8449	Approved

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