NPASS Compound

Natural Product: NPC480947

Natural Product ID	NPC480947
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	AFHHNZZSFNHMED-PMGZRRHCSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 162170 0 0 0 0 0 0 0 0999 V2000 10.6957 3.4726 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5052 2.2482 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7699 1.4379 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2490 2.7324 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9762 2.1195 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0259 0.6095 -1.4068 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8730 0.3505 0.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3054 1.5156 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4618 -0.0135 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0890 0.1002 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 -0.2108 2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 -0.4672 1.1209 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4356 -0.8375 1.5679 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4129 -1.5492 2.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 0.5013 1.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.3033 2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -0.3856 1.0325 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1995 -1.7103 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -2.7969 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 -2.1774 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 -1.4787 0.4722 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3954 -2.6349 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 -2.0043 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 -1.3669 0.1592 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3185 -2.4627 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4925 -0.4978 -0.5944 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8508 0.7497 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2240 -1.1973 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1331 -0.1503 -2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1517 0.0827 -3.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 -0.3589 1.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 0.4732 0.3547 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7830 0.0779 -0.0808 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1448 1.0438 -1.2203 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2534 2.2376 -1.2696 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6379 2.6993 -0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4338 3.9365 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 4.5113 1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 1.7806 1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 2.0041 -2.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 1.5126 -1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2869 1.1306 -2.1361 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6341 0.7321 -1.5728 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3200 -0.0475 -2.6813 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9316 0.5461 -3.9936 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4274 1.9435 -3.9642 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6007 2.8908 -4.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4037 2.4891 -5.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5903 2.2805 -2.9327 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 -0.3110 -4.7239 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7070 0.0585 -2.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5926 0.0963 -0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3127 0.7584 0.6042 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4427 -0.0301 1.2057 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4814 0.1195 2.7157 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1791 1.5112 3.1802 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2409 2.2387 2.2614 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3878 3.2554 2.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2071 4.1710 3.5646 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4626 1.2653 1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3274 2.2516 3.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6159 -0.8239 3.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6774 0.3330 0.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8513 -1.2229 -0.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 -1.9988 0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0853 -3.0366 1.1422 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1603 -4.4426 0.6278 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3516 -4.7265 -0.2387 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5762 -3.5140 -1.1331 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5014 -3.3681 -2.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3618 -4.6060 -2.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 -2.3931 -0.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4636 -4.8731 0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 -4.7647 -0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6344 -3.0428 2.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3392 0.2439 -1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1387 4.3268 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4029 3.2494 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7301 3.7529 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3817 1.5312 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4434 1.8137 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5627 0.3831 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1169 3.8543 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0929 2.5299 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0317 2.2455 -2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0904 2.5893 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5697 -0.4961 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5113 2.2633 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6699 1.1221 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8272 0.4641 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 0.6273 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9114 -1.1581 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 0.5399 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 -2.5322 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 -0.9113 3.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 -1.5716 3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 1.1170 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 0.9765 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 -0.1317 3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 1.3356 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8164 0.2774 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 -3.3841 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -2.3991 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 -3.5944 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 -1.4433 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 -2.2848 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -3.2140 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -0.6905 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -3.2180 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -3.3414 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1385 -2.8134 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 -1.2882 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3265 -3.3389 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3847 -2.1942 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9262 -2.8543 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0105 1.6373 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 1.0111 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7901 0.6362 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8806 -2.0031 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5025 -1.4685 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 0.7548 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 0.3046 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 0.4528 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 3.0730 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 3.0820 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 4.6618 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 3.6309 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 4.4032 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 1.6231 -3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8761 0.4311 -2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2809 1.6418 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0790 -1.1296 -2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8711 0.5533 -4.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8156 2.0757 -4.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2338 2.9202 -3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2950 3.9298 -4.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0017 3.2408 -5.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5918 -1.1255 -5.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0993 -0.7764 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7670 1.6665 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2932 -1.1045 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5027 -0.1427 3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6379 1.3949 4.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8153 2.7520 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6924 2.8094 3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 3.7761 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2661 4.9838 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1915 2.8648 4.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0531 -1.7247 3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8529 1.2944 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1357 -1.2292 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 -2.8391 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 -5.1260 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 -5.6566 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5275 -3.7544 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 -2.6392 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -3.1814 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 -5.0456 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5397 -5.7883 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 -5.2635 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2374 -2.2992 2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3754 -0.7617 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 1 24 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 2 0 17 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 37 38 1 0 36 39 1 0 35 40 1 0 34 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 46 49 1 0 45 50 1 0 44 51 1 0 43 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 57 60 1 0 56 61 1 0 55 62 1 0 54 63 1 0 33 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 69 72 1 0 68 73 1 0 67 74 1 0 66 75 1 0 6 76 1 6 8 2 1 0 26 9 1 0 39 32 1 0 49 42 1 0 60 53 1 0 72 65 1 0 29 6 1 0 24 12 1 0 21 13 1 0 1 77 1 0 1 78 1 0 1 79 1 0 3 80 1 0 3 81 1 0 3 82 1 0 4 83 1 0 4 84 1 0 5 85 1 0 5 86 1 0 7 87 1 1 8 88 1 0 8 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 6 14 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 6 19102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 20107 1 0 21108 1 6 22109 1 0 22110 1 0 23111 1 0 23112 1 0 25113 1 0 25114 1 0 25115 1 0 27116 1 0 27117 1 0 27118 1 0 28119 1 0 28120 1 0 32121 1 6 33122 1 1 34123 1 6 35124 1 6 36125 1 6 37126 1 0 37127 1 0 38128 1 0 40129 1 0 42130 1 6 43131 1 1 44132 1 6 45133 1 6 46134 1 6 47135 1 0 47136 1 0 48137 1 0 50138 1 0 51139 1 0 53140 1 6 54141 1 1 55142 1 1 56143 1 1 57144 1 6 58145 1 0 58146 1 0 59147 1 0 61148 1 0 62149 1 0 63150 1 0 65151 1 1 66152 1 1 67153 1 1 68154 1 6 69155 1 6 70156 1 0 70157 1 0 71158 1 0 73159 1 0 74160 1 0 75161 1 0 76162 1 0 M END

Standard InCHIKey	AFHHNZZSFNHMED-PMGZRRHCSA-N
Standard InCHI	InChI=1S/C53H86O23/c1-48(2)14-15-53(68)23(16-48)22-8-9-29-50(5)12-11-31(49(3,4)28(50)10-13-51(29,6)52(22,7)17-30(53)58)73-47-43(76-45-40(67)37(64)33(60)25(19-55)70-45)41(35(62)27(21-57)72-47)74-46-42(38(65)34(61)26(20-56)71-46)75-44-39(66)36(63)32(59)24(18-54)69-44/h8,23-29,31-47,54-57,59-68H,9-21H2,1-7H3/t23-,24+,25-,26+,27+,28-,29+,31-,32+,33-,34+,35+,36-,37+,38-,39+,40-,41-,42+,43+,44-,45+,46-,47-,50-,51+,52+,53+/m0/s1
SMILES	CC1(C)CC[C@]2([C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1090.56	Volume:	1045.138 ? Van der Waals volume.
Dense:	1.043	LogP:	-0.293 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.975 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.887 ? 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:	0.07	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.834	Fsp³:	0.943
MCE-18:	195.767 ? 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:	0.892	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:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.325	Promiscuous compounds:	0.3

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.032	MDCK Permeability:	-5.001
Pgp-inhibitor:	0.0	Pgp-substrate:	0.205
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):	0.997
20% Bioavailability (F20%):	0.344	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.01	MRP1:	0.004
Plasma Protein Binding (PPB):	71.196%	Volume Distribution (VD):	-0.384
Fu:	16.55% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.001	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:	0.044 ? 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):

-0.429

Half-life (T1/2):

3.413

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.827	Drug-induced Liver Injury (DILI):	0.937
AMES Toxicity:	0.985	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.145	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.657	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.309	RPMI-8226 Immunitoxicity:	0.265
A549 Cytotoxicity:	0.93	Hek293 Cytotoxicity:	0.4
BCF:	0.883 ? 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:	3.345 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.791 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.766 ? 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
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	leaf	n.a.	PMID[16926516]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[22834923]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30395460]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32569471]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39065796]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23380	Camellia japonica	Species	Theaceae	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
NPT804	Cell line	HT-22	Mus musculus	Activity	=	68.9	%	PMID[32569471]

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 NPC480947 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	22395
0.1-0.2	23165
0.2-0.3	2986
0.3-0.4	827
0.4-0.5	404
0.5-0.6	61
0.6-0.7	6
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8384	Intermediate Similarity	NPC469947
0.8384	Intermediate Similarity	NPC480948
0.7685	Intermediate Similarity	NPC181066
0.7429	Intermediate Similarity	NPC480936
0.6667	Remote Similarity	NPC23275
0.6566	Remote Similarity	NPC480951
0.6195	Remote Similarity	NPC480939
0.619	Remote Similarity	NPC109079
0.6078	Remote Similarity	NPC480943
0.6075	Remote Similarity	NPC213674
0.5963	Remote Similarity	NPC30289
0.5962	Remote Similarity	NPC164194
0.5893	Remote Similarity	NPC302887
0.5877	Remote Similarity	NPC160452
0.5818	Remote Similarity	NPC114304
0.5752	Remote Similarity	NPC79718
0.5648	Remote Similarity	NPC25605
0.5636	Remote Similarity	NPC469946
0.5625	Remote Similarity	NPC10607
0.5625	Remote Similarity	NPC2370
0.5526	Remote Similarity	NPC470514
0.5487	Remote Similarity	NPC480475
0.5424	Remote Similarity	NPC36831
0.5417	Remote Similarity	NPC268184
0.5339	Remote Similarity	NPC80986
0.5315	Remote Similarity	NPC127056
0.531	Remote Similarity	NPC112352
0.531	Remote Similarity	NPC478066
0.5288	Remote Similarity	NPC8039
0.5288	Remote Similarity	NPC120123
0.5269	Remote Similarity	NPC2539
0.5268	Remote Similarity	NPC488561
0.5259	Remote Similarity	NPC222580
0.5259	Remote Similarity	NPC123796
0.5259	Remote Similarity	NPC470513
0.525	Remote Similarity	NPC62725
0.5238	Remote Similarity	NPC484061
0.5238	Remote Similarity	NPC484062
0.5221	Remote Similarity	NPC263756
0.5221	Remote Similarity	NPC80843
0.5221	Remote Similarity	NPC22956
0.5217	Remote Similarity	NPC44716
0.5217	Remote Similarity	NPC46665
0.5175	Remote Similarity	NPC192791
0.5172	Remote Similarity	NPC475591
0.5172	Remote Similarity	NPC63159
0.5172	Remote Similarity	NPC236870
0.5167	Remote Similarity	NPC609281
0.5164	Remote Similarity	NPC475287
0.5164	Remote Similarity	NPC610204
0.5156	Remote Similarity	NPC470876
0.5135	Remote Similarity	NPC12288
0.5133	Remote Similarity	NPC472949
0.513	Remote Similarity	NPC117714
0.5128	Remote Similarity	NPC297263
0.5126	Remote Similarity	NPC606145
0.5124	Remote Similarity	NPC606553
0.5116	Remote Similarity	NPC484059
0.5116	Remote Similarity	NPC484060
0.5086	Remote Similarity	NPC251768
0.5086	Remote Similarity	NPC164389
0.5086	Remote Similarity	NPC148603
0.5083	Remote Similarity	NPC470477
0.5079	Remote Similarity	NPC277212
0.5079	Remote Similarity	NPC30279
0.5079	Remote Similarity	NPC46823
0.5048	Remote Similarity	NPC606107
0.5043	Remote Similarity	NPC256133
0.5043	Remote Similarity	NPC162574
0.5041	Remote Similarity	NPC207738
0.5041	Remote Similarity	NPC607904

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC480947 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7421
0.1-0.2	1669
0.2-0.3	52
0.3-0.4	8
0.4-0.5	0
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