NPASS Compound

Natural Product: NPC225791

Natural Product ID	NPC225791
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Sasanquasaponin I
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(Z)-hex-2-enoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Synonyms	Sasanquasaponin I
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2087225
PubChem CID	49871628
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

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

Chemical Representations

RDKit 3D 182190 0 0 0 0 0 0 0 0999 V2000 12.4691 1.2737 4.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7853 0.0820 3.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0801 -0.0233 2.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4094 -1.1738 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5273 -1.1810 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0478 0.0286 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4092 1.1963 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0984 -0.0874 -0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5597 1.0280 -1.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9314 0.9901 -2.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0505 1.9051 -3.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4158 1.6239 -5.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3103 3.3584 -3.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6039 1.5044 -3.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2133 1.6872 -2.1806 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7805 1.2912 -2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 1.9772 -2.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 1.7125 -2.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 0.7653 -1.7337 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5376 0.8528 -1.3009 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0482 2.1599 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 0.4887 -2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 -0.9110 -2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 -1.2827 -1.3601 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9585 -0.8219 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 -2.0702 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 0.0858 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 -0.2799 -0.3098 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1780 -0.0067 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 -0.2038 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 0.7104 -0.6164 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2931 2.0897 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 0.1793 -1.2556 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9610 -0.9594 -2.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 -0.3150 -0.2453 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6574 -0.3059 -0.6819 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1008 1.0521 -1.1972 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0510 1.9455 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5283 3.2010 -0.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -1.3335 -1.5139 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 -1.6849 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9103 -0.8797 -1.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -1.9258 -1.6838 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7211 -2.1269 -0.5107 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1294 -1.6551 -0.6331 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6257 -1.7658 -2.0654 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5960 -1.2673 -3.0465 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4521 0.1872 -3.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 0.7598 -2.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5721 1.0087 -3.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3956 -1.8842 -2.9214 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0273 -3.0667 -2.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2131 -0.2827 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0847 -0.0397 0.6856 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7551 0.8828 1.7758 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5844 0.4304 2.9841 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0327 0.4006 2.5400 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2599 -0.1387 1.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6805 0.0350 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8459 -0.6785 -0.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3621 0.3654 0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5613 1.6641 2.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4925 1.2577 4.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4290 1.1014 2.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1628 2.4522 1.9473 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4879 3.1138 3.0933 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3687 4.5976 2.7051 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9248 4.8632 1.3217 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4869 3.8740 0.2925 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5758 3.6828 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2639 2.6028 0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3863 6.1173 0.9383 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1777 5.3703 3.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1198 3.0627 4.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7415 -3.5117 -0.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 -3.7173 1.1284 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2603 -4.2691 2.0781 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6478 -5.3292 2.9250 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3011 -6.4670 1.9333 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4904 -5.8568 0.8002 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2265 -6.1060 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 -5.6743 -1.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 -4.5520 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 -7.3559 2.6252 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5795 -5.7711 3.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8560 -3.2547 2.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5153 1.0714 4.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5234 2.1438 3.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9245 1.6476 5.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7188 0.1252 4.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1969 -0.8283 4.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9372 0.9413 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2163 -0.1681 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6865 -2.1688 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1107 -2.1595 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0453 1.9185 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9707 1.4032 -3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8524 -0.0108 -3.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1937 2.4972 -5.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4765 1.2911 -5.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7825 0.7753 -5.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6340 3.8976 -4.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1195 3.5061 -2.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3868 3.8993 -3.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 2.1781 -4.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4871 0.4829 -3.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 2.7935 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 2.7965 -3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 1.3578 -3.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 2.7190 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 -0.2619 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 2.3960 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 3.0266 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 2.1673 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 1.1462 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 0.6990 -3.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -1.0185 -3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -1.6530 -2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -2.4263 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 -2.9490 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 -2.3333 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -1.9686 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 0.8106 1.3097 H 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 -1.6296 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 -2.2321 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5225 -1.1231 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9941 -1.5563 -4.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 1.9842 -3.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9767 -3.1258 -2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3387 -1.0655 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2462 1.8852 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2424 -0.6136 3.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5283 -0.3242 3.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0045 -1.2376 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9474 1.0803 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3448 -0.4475 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8468 -1.6705 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1940 2.2609 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1332 0.9685 4.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0813 3.0246 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 2.7699 3.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 4.9616 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0342 5.0272 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 4.1867 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5868 3.8215 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4205 4.3316 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5412 2.6221 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 6.8479 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1170 5.0895 3.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1434 3.8841 4.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 -2.7312 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0853 -4.7409 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 -4.9828 3.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 -6.9406 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -6.4181 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 -7.2349 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2474 -5.7271 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8987 -5.8904 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8884 -7.8426 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 -6.0441 4.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7166 -2.9483 2.4583 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 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 2 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 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 1 31 33 1 0 33 34 1 6 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 1 38 39 1 0 36 40 1 0 35 41 1 0 24 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 48 49 2 0 48 50 1 0 47 51 1 0 46 52 1 0 45 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 59 60 1 0 58 61 1 0 57 62 1 0 56 63 1 0 55 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 69 71 1 0 68 72 1 0 67 73 1 0 66 74 1 0 44 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 80 83 1 0 79 84 1 0 78 85 1 0 77 86 1 0 37 9 1 0 51 43 1 0 61 54 1 0 71 65 1 0 83 76 1 0 37 15 1 0 33 16 1 0 31 19 1 0 28 20 1 0 1 87 1 0 1 88 1 0 1 89 1 0 2 90 1 0 2 91 1 0 3 92 1 0 3 93 1 0 4 94 1 0 5 95 1 0 9 96 1 1 10 97 1 0 10 98 1 0 12 99 1 0 12100 1 0 12101 1 0 13102 1 0 13103 1 0 13104 1 0 14105 1 0 14106 1 0 15107 1 1 17108 1 0 18109 1 0 18110 1 0 19111 1 6 21112 1 0 21113 1 0 21114 1 0 22115 1 0 22116 1 0 23117 1 0 23118 1 0 24119 1 1 26120 1 0 26121 1 0 26122 1 0 27123 1 0 27124 1 0 27125 1 0 28126 1 6 29127 1 0 29128 1 0 30129 1 0 30130 1 0 32131 1 0 32132 1 0 32133 1 0 34134 1 0 34135 1 0 34136 1 0 35137 1 1 36138 1 1 38139 1 0 38140 1 0 39141 1 0 40142 1 0 41143 1 0 43144 1 6 44145 1 1 45146 1 1 46147 1 1 47148 1 6 50149 1 0 52150 1 0 54151 1 1 55152 1 6 56153 1 1 57154 1 1 58155 1 1 59156 1 0 59157 1 0 60158 1 0 62159 1 0 63160 1 0 65161 1 6 66162 1 1 67163 1 6 68164 1 1 69165 1 6 70166 1 0 70167 1 0 70168 1 0 72169 1 0 73170 1 0 74171 1 0 76172 1 1 77173 1 6 78174 1 1 79175 1 6 80176 1 6 81177 1 0 81178 1 0 82179 1 0 84180 1 0 85181 1 0 86182 1 0 M END

Standard InCHIKey	IUCFFRZHJQBJND-QBFBLQJXSA-N
Standard InCHI	InChI=1S/C60H96O26/c1-10-11-12-13-34(64)81-33-21-55(3,4)20-27-26-14-15-31-57(7)18-17-32(56(5,6)30(57)16-19-58(31,8)59(26,9)48(74)49(75)60(27,33)24-63)82-54-47(86-52-42(72)39(69)36(66)28(22-61)79-52)44(43(73)45(84-54)50(76)77)83-53-46(40(70)37(67)29(23-62)80-53)85-51-41(71)38(68)35(65)25(2)78-51/h12-14,25,27-33,35-49,51-54,61-63,65-75H,10-11,15-24H2,1-9H3,(H,76,77)/b13-12-/t25-,27-,28+,29+,30-,31+,32-,33-,35-,36+,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49+,51-,52-,53-,54+,57-,58+,59-,60+/m0/s1
SMILES	CCC/C=CC(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@H]([C@H]([C@@]12CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)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](C)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1232.62	Volume:	1187.308 ? Van der Waals volume.
Dense:	1.038	LogP:	1.151 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.183 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.702 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	53.0
TPSA:	420.66 ? Topological Polar Surface Area.	H-Bond Acceptor:	26.0
H-Bond Donor:	15.0	Rings:	9.0
Heavy Atoms:	26.0

MedChem Properties

QED Drug-Likeness Score:	0.036	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.328	Fsp³:	0.9
MCE-18:	202.632 ? 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:	0.724	Fluc inhibitor:	0.002 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.005 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.39	Promiscuous compounds:	0.257

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.326	MDCK Permeability:	-5.148
Pgp-inhibitor:	0.0	Pgp-substrate:	0.967
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):	0.996
20% Bioavailability (F20%):	0.818	30% Bioavailability (F30%):	0.975
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.559
Plasma Protein Binding (PPB):	63.25%	Volume Distribution (VD):	-0.401
Fu:	22.33% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
OATP1B3 inhibitor:	0.515	BCRP inhibitor:	0.0
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:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.943
HLM stability:	0.001 ? 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):

-0.57

Half-life (T1/2):

3.96

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.002
Human Hepatotoxicity (H-HT):	0.585	Drug-induced Liver Injury (DILI):	0.428
AMES Toxicity:	0.864	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.001	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.033	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.003	RPMI-8226 Immunitoxicity:	0.325
A549 Cytotoxicity:	0.804	Hek293 Cytotoxicity:	0.083
BCF:	0.417 ? 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:	3.372 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.121 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.882 ? 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	4

Activity Type	# Activity
Non-molecular	4

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
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	16.4	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	44.8	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	34.9	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	71.5	%	PMID[22834923]

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 NPC225791 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	22542
0.1-0.2	23254
0.2-0.3	2878
0.3-0.4	723
0.4-0.5	330
0.5-0.6	95
0.6-0.7	20
0.7-0.8	0
0.8-0.85	0
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8584	High Similarity	NPC277212
0.8584	High Similarity	NPC30279
0.8559	High Similarity	NPC484063
0.8559	High Similarity	NPC484064
0.7647	Intermediate Similarity	NPC46823
0.75	Intermediate Similarity	NPC473918
0.7339	Intermediate Similarity	NPC484059
0.7339	Intermediate Similarity	NPC484060
0.7295	Intermediate Similarity	NPC71391
0.7241	Intermediate Similarity	NPC477075
0.7236	Intermediate Similarity	NPC484061
0.7236	Intermediate Similarity	NPC484062
0.6587	Remote Similarity	NPC264566
0.6562	Remote Similarity	NPC178264
0.6557	Remote Similarity	NPC329976
0.65	Remote Similarity	NPC302887
0.6484	Remote Similarity	NPC192765
0.6475	Remote Similarity	NPC160452
0.6423	Remote Similarity	NPC609281
0.6371	Remote Similarity	NPC480939
0.6341	Remote Similarity	NPC477078
0.6325	Remote Similarity	NPC603026
0.626	Remote Similarity	NPC265841
0.626	Remote Similarity	NPC477076
0.624	Remote Similarity	NPC605294
0.621	Remote Similarity	NPC477077
0.6154	Remote Similarity	NPC47995
0.609	Remote Similarity	NPC312650
0.6032	Remote Similarity	NPC469947
0.6032	Remote Similarity	NPC480948
0.6015	Remote Similarity	NPC488308
0.6	Remote Similarity	NPC23275
0.5985	Remote Similarity	NPC181066
0.5985	Remote Similarity	NPC301639
0.5985	Remote Similarity	NPC478065
0.5865	Remote Similarity	NPC329923
0.5865	Remote Similarity	NPC475281
0.5854	Remote Similarity	NPC44716
0.5806	Remote Similarity	NPC475591
0.5806	Remote Similarity	NPC236870
0.5755	Remote Similarity	NPC488309
0.5738	Remote Similarity	NPC22956
0.5736	Remote Similarity	NPC606553
0.5735	Remote Similarity	NPC271610
0.5714	Remote Similarity	NPC283417
0.5714	Remote Similarity	NPC200049
0.5693	Remote Similarity	NPC476779
0.5692	Remote Similarity	NPC25998
0.5669	Remote Similarity	NPC114692
0.5649	Remote Similarity	NPC313110
0.5635	Remote Similarity	NPC131469
0.5625	Remote Similarity	NPC477079
0.562	Remote Similarity	NPC25605
0.562	Remote Similarity	NPC262796
0.562	Remote Similarity	NPC45346
0.5612	Remote Similarity	NPC302543
0.5597	Remote Similarity	NPC602995
0.5591	Remote Similarity	NPC95437
0.554	Remote Similarity	NPC475377
0.554	Remote Similarity	NPC110700
0.554	Remote Similarity	NPC329657
0.554	Remote Similarity	NPC476074
0.5538	Remote Similarity	NPC187290
0.553	Remote Similarity	NPC609119
0.553	Remote Similarity	NPC610461
0.552	Remote Similarity	NPC605226
0.5512	Remote Similarity	NPC470913
0.5468	Remote Similarity	NPC484833
0.5462	Remote Similarity	NPC187618
0.5455	Remote Similarity	NPC470475
0.5455	Remote Similarity	NPC478152
0.5455	Remote Similarity	NPC478151
0.5441	Remote Similarity	NPC470912
0.5426	Remote Similarity	NPC470914
0.5401	Remote Similarity	NPC329828
0.5385	Remote Similarity	NPC606145
0.5372	Remote Similarity	NPC164194
0.5362	Remote Similarity	NPC21691
0.5344	Remote Similarity	NPC120116
0.5342	Remote Similarity	NPC150893
0.5333	Remote Similarity	NPC477465
0.5324	Remote Similarity	NPC476780
0.5308	Remote Similarity	NPC236657
0.5299	Remote Similarity	NPC607904
0.5299	Remote Similarity	NPC610204
0.5294	Remote Similarity	NPC478150
0.526	Remote Similarity	NPC477474
0.5234	Remote Similarity	NPC251768
0.5231	Remote Similarity	NPC64715
0.5211	Remote Similarity	NPC476777
0.5208	Remote Similarity	NPC329960
0.5197	Remote Similarity	NPC478066
0.5192	Remote Similarity	NPC477473
0.5182	Remote Similarity	NPC609305
0.5172	Remote Similarity	NPC279915
0.5161	Remote Similarity	NPC12288
0.5159	Remote Similarity	NPC472949
0.5156	Remote Similarity	NPC114304
0.5149	Remote Similarity	NPC480936
0.5143	Remote Similarity	NPC134914
0.5113	Remote Similarity	NPC470477
0.5109	Remote Similarity	NPC284449
0.5106	Remote Similarity	NPC476774
0.5097	Remote Similarity	NPC477470
0.5097	Remote Similarity	NPC477472
0.5079	Remote Similarity	NPC127056
0.5078	Remote Similarity	NPC192791
0.5078	Remote Similarity	NPC112352
0.5077	Remote Similarity	NPC118440
0.5076	Remote Similarity	NPC78034
0.5076	Remote Similarity	NPC114484
0.5074	Remote Similarity	NPC268184
0.5072	Remote Similarity	NPC470476
0.507	Remote Similarity	NPC258617
0.507	Remote Similarity	NPC329993
0.5069	Remote Similarity	NPC173435
0.5069	Remote Similarity	NPC172374
0.5069	Remote Similarity	NPC478064
0.5039	Remote Similarity	NPC488561
0.5038	Remote Similarity	NPC301449
0.5038	Remote Similarity	NPC470478
0.5038	Remote Similarity	NPC257468
0.5038	Remote Similarity	NPC601290
0.5036	Remote Similarity	NPC151543
0.5035	Remote Similarity	NPC470518
0.5034	Remote Similarity	NPC476775
0.5032	Remote Similarity	NPC477467

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC225791 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7150
0.1-0.2	1940
0.2-0.3	55
0.3-0.4	5
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