NPASS Compound

Natural Product: NPC469947

Natural Product ID	NPC469947
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Camellioside A
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1289020
PubChem CID	52949900
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

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 161169 0 0 0 0 0 0 0 0999 V2000 -4.3512 -1.8896 -1.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -2.6144 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1266 -3.7115 -0.2041 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5343 -3.1361 0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 -2.9800 0.9062 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8686 -1.6663 0.6302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -0.9614 1.6892 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0044 -0.4429 1.3854 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4269 -0.2005 2.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 0.9130 3.2459 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5276 0.6033 3.5300 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1448 0.2302 2.1359 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4846 0.1133 2.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1877 1.1715 1.7258 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5427 2.0725 2.7941 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 1.7169 3.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6895 2.0746 4.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5361 3.4439 5.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1236 0.2962 3.2922 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3326 -0.0864 1.8273 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4134 0.8010 0.9697 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1153 1.9092 0.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4679 1.8505 -0.8356 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0085 3.0047 -1.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 3.0277 -2.8101 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9344 4.4026 -3.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0623 4.4223 -4.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5087 2.5090 -3.2202 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4600 2.6493 -2.0466 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9747 1.7850 -0.9257 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4105 0.4828 -1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6366 3.9849 -1.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4261 1.2225 -3.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9531 -1.4237 1.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3538 -0.6174 3.9827 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 1.7188 4.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 1.1768 4.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 0.4681 5.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 2.2307 5.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -1.2107 0.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 -0.4494 -0.0834 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9990 -0.0134 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 -1.2905 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 -1.7748 -0.3037 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5649 -1.6039 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 -1.1056 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -0.1043 -2.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 -2.2460 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 -0.9753 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 0.0768 -2.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -0.5676 -1.4968 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7724 -1.1785 -0.2778 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8337 -2.1125 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1068 -1.3476 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3956 -0.2128 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 0.4745 -1.0962 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7939 1.6101 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 1.0615 -2.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5467 0.8725 -2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0788 1.1632 -3.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4477 0.3913 -1.3012 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7239 0.4303 0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7068 1.7662 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1320 2.2376 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4801 2.2789 2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3006 3.6753 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1462 1.3772 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7841 1.0893 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7284 -0.9669 -1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5384 -2.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -3.2792 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 -4.0610 0.2632 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9672 -4.5257 -1.0598 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4361 -4.8058 -0.9383 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0205 -5.0553 -2.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 -3.7069 -2.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -5.2050 1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 -1.5724 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8002 -3.1368 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2400 -1.9294 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1946 -4.0733 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 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0 0 0 0 0 0 -9.4553 2.0253 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3930 0.5272 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6357 4.0386 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0634 1.2433 -4.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5907 -1.9552 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5935 -1.5311 3.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3057 1.5745 4.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 2.3026 6.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 0.5322 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 0.7394 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 0.4056 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -1.1117 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -2.0332 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 -2.6808 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -0.6042 -3.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 0.7762 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2302 0.2900 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 -3.2351 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 -2.3506 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -2.0240 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -1.7392 -3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -0.5254 -3.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 0.9174 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 0.4617 -3.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 -0.3355 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -2.3679 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 -2.9919 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9127 -1.7546 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 1.5957 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 1.5683 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 2.6167 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9043 2.1680 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 0.6514 -3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3511 -0.2262 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2750 1.6421 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1854 2.5660 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5930 2.1997 2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9492 1.5048 2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2053 3.2883 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7304 3.7128 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3220 4.1794 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9803 4.2562 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3359 0.4450 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1074 1.9407 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6218 0.4395 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8110 2.0062 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1799 -1.3151 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1102 -1.6136 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6603 -2.5661 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9634 -1.2392 -3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2473 -3.7651 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 -3.8075 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -3.3743 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -3.9563 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -5.5567 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 -5.7351 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4454 -5.7758 -2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 -4.1138 -2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 -5.1911 1.5060 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 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 29 32 1 0 28 33 1 0 20 34 1 0 19 35 1 0 11 36 1 0 10 37 1 0 37 38 2 0 37 39 1 0 8 40 1 0 40 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 46 48 1 0 45 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 1 1 56 58 1 0 58 59 1 0 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 64 67 1 0 67 68 1 0 61 69 1 6 51 70 1 6 44 71 1 1 5 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 73 76 1 0 72 77 1 0 74 3 1 0 12 7 1 0 21 14 1 0 30 23 1 0 46 41 1 0 56 51 1 0 68 61 1 0 52 44 1 0 62 55 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 1 5 82 1 1 7 83 1 1 8 84 1 6 10 85 1 6 11 86 1 1 12 87 1 6 14 88 1 6 16 89 1 6 17 90 1 0 17 91 1 0 18 92 1 0 19 93 1 1 20 94 1 6 21 95 1 6 23 96 1 6 25 97 1 6 26 98 1 0 26 99 1 0 27100 1 0 28101 1 6 29102 1 6 30103 1 1 31104 1 0 32105 1 0 33106 1 0 34107 1 0 35108 1 0 36109 1 0 39110 1 0 41111 1 6 42112 1 0 42113 1 0 43114 1 0 43115 1 0 45116 1 0 47117 1 0 47118 1 0 47119 1 0 48120 1 0 48121 1 0 48122 1 0 49123 1 0 49124 1 0 50125 1 0 50126 1 0 52127 1 1 53128 1 0 53129 1 0 54130 1 0 57131 1 0 57132 1 0 57133 1 0 58134 1 0 58135 1 0 62136 1 1 63137 1 0 63138 1 0 65139 1 0 65140 1 0 65141 1 0 66142 1 0 66143 1 0 66144 1 0 67145 1 0 67146 1 0 68147 1 0 68148 1 0 69149 1 0 70150 1 0 70151 1 0 70152 1 0 71153 1 0 71154 1 0 71155 1 0 72156 1 6 73157 1 6 74158 1 1 75159 1 0 76160 1 0 77161 1 0 M END

Standard InCHIKey	VSPSMYBTMQXXMU-RCWPBRCDSA-N
Standard InCHI	InChI=1S/C53H84O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-42(77-45-37(65)34(62)31(59)24(19-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(20-56)72-46)76-44-36(64)33(61)30(58)23(18-54)70-44/h8,22-27,29-42,44-47,54-56,58-66,69H,9-20H2,1-7H3,(H,67,68)/t22-,23+,24-,25+,26?,27+,29-,30+,31+,32-,33-,34+,35-,36+,37-,38-,39-,40-,41+,42+,44-,45+,46-,47+,50-,51+,52+,53+/m0/s1
SMILES	OC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC(=O)[C@@]2([C@H]3CC(C)(C)CC2)O)C)C)[C@H]([C@@H]([C@@H]1O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1104.54	Volume:	1051.292 ? Van der Waals volume.
Dense:	1.051	LogP:	-0.033 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.433 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.294 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	12.0	Rigid Bonds:	52.0
TPSA:	391.2 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	14.0	Rings:	9.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.071	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.886	Fsp³:	0.925
MCE-18:	199.059 ? 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:	0.781	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:	0.008 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.306	Promiscuous compounds:	0.215

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.786	MDCK Permeability:	-4.995
Pgp-inhibitor:	0.0	Pgp-substrate:	0.179
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):	0.985
20% Bioavailability (F20%):	0.802	30% Bioavailability (F30%):	0.996
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.767
Plasma Protein Binding (PPB):	67.259%	Volume Distribution (VD):	-0.395
Fu:	20.159% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.999	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:	0.166
HLM stability:	0.006 ? 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):

-0.469

Half-life (T1/2):

3.675

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.773	Drug-induced Liver Injury (DILI):	0.903
AMES Toxicity:	0.932	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.046	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.614	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.232	RPMI-8226 Immunitoxicity:	0.151
A549 Cytotoxicity:	0.71	Hek293 Cytotoxicity:	0.199
BCF:	0.451 ? 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:	4.972 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.792 ? 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
IC50	1
Activity	12

Activity Type	# Activity
Cell line	1
Others	3
Non-molecular	9

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
NPT113	Cell line	RAW264.7	Mus musculus	IC50	=	9590.0	nM	PMID[12828470]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	-3.8	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	5.1	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	19.7	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	114.6	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	114.3	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	113.6	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	120.8	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	126.9	%	PMID[22834923]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	113.8	%	PMID[22834923]
NPT2	Others	Unspecified	n.a.	Activity	=	12.1	%	PMID[18989978]
NPT2	Others	Unspecified	n.a.	Activity	=	36.0	%	PMID[25856683]
NPT2	Others	Unspecified	n.a.	Activity	=	74.9	%	PMID[19450986]

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 NPC469947 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	21837
0.1-0.2	23823
0.2-0.3	3005
0.3-0.4	687
0.4-0.5	390
0.5-0.6	78
0.6-0.7	21
0.7-0.8	0
0.8-0.85	3
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC480948
0.9135	High Similarity	NPC181066
0.8384	Intermediate Similarity	NPC480947
0.8365	Intermediate Similarity	NPC480936
0.8077	Intermediate Similarity	NPC23275
0.7523	Intermediate Similarity	NPC480939
0.7222	Intermediate Similarity	NPC302887
0.7182	Intermediate Similarity	NPC160452
0.6863	Remote Similarity	NPC480943
0.6514	Remote Similarity	NPC22956
0.6486	Remote Similarity	NPC44716
0.6429	Remote Similarity	NPC475591
0.6429	Remote Similarity	NPC236870
0.6393	Remote Similarity	NPC484061
0.6393	Remote Similarity	NPC484062
0.624	Remote Similarity	NPC484059
0.624	Remote Similarity	NPC484060
0.623	Remote Similarity	NPC277212
0.623	Remote Similarity	NPC30279
0.623	Remote Similarity	NPC46823
0.6148	Remote Similarity	NPC283417
0.6148	Remote Similarity	NPC200049
0.6111	Remote Similarity	NPC164194
0.6106	Remote Similarity	NPC605226
0.6102	Remote Similarity	NPC187290
0.6075	Remote Similarity	NPC480951
0.6047	Remote Similarity	NPC484063
0.6047	Remote Similarity	NPC484064
0.6032	Remote Similarity	NPC225791
0.5982	Remote Similarity	NPC603026
0.5841	Remote Similarity	NPC472949
0.5827	Remote Similarity	NPC265841
0.5804	Remote Similarity	NPC25605
0.5776	Remote Similarity	NPC251768
0.5752	Remote Similarity	NPC109079
0.5739	Remote Similarity	NPC192791
0.5738	Remote Similarity	NPC25998
0.5714	Remote Similarity	NPC47995
0.5703	Remote Similarity	NPC488308
0.5702	Remote Similarity	NPC329976
0.5691	Remote Similarity	NPC609119
0.569	Remote Similarity	NPC114304
0.5669	Remote Similarity	NPC71391
0.5669	Remote Similarity	NPC192765
0.5659	Remote Similarity	NPC271610
0.5659	Remote Similarity	NPC312650
0.563	Remote Similarity	NPC64715
0.5625	Remote Similarity	NPC178264
0.5614	Remote Similarity	NPC127056
0.5565	Remote Similarity	NPC488561
0.5537	Remote Similarity	NPC301449
0.5537	Remote Similarity	NPC601290
0.553	Remote Similarity	NPC302543
0.5528	Remote Similarity	NPC605294
0.5517	Remote Similarity	NPC80843
0.5512	Remote Similarity	NPC602995
0.55	Remote Similarity	NPC79718
0.5492	Remote Similarity	NPC120116
0.5476	Remote Similarity	NPC284449
0.5469	Remote Similarity	NPC473918
0.5462	Remote Similarity	NPC118440
0.5448	Remote Similarity	NPC488309
0.5426	Remote Similarity	NPC329828
0.5385	Remote Similarity	NPC469946
0.5328	Remote Similarity	NPC114692
0.5304	Remote Similarity	NPC12288
0.5289	Remote Similarity	NPC131469
0.5267	Remote Similarity	NPC21691
0.5263	Remote Similarity	NPC476779
0.5254	Remote Similarity	NPC213674
0.525	Remote Similarity	NPC159309
0.525	Remote Similarity	NPC480475
0.525	Remote Similarity	NPC86222
0.5246	Remote Similarity	NPC95437
0.5238	Remote Similarity	NPC288205
0.5238	Remote Similarity	NPC51465
0.5234	Remote Similarity	NPC477465
0.5229	Remote Similarity	NPC606107
0.5227	Remote Similarity	NPC476774
0.5227	Remote Similarity	NPC476780
0.5203	Remote Similarity	NPC236657
0.5197	Remote Similarity	NPC313110
0.5191	Remote Similarity	NPC4749
0.5188	Remote Similarity	NPC258617
0.5169	Remote Similarity	NPC157868
0.5167	Remote Similarity	NPC30289
0.5164	Remote Similarity	NPC470514
0.5161	Remote Similarity	NPC324875
0.5161	Remote Similarity	NPC292677
0.5135	Remote Similarity	NPC31839
0.5133	Remote Similarity	NPC480937
0.5128	Remote Similarity	NPC59804
0.5118	Remote Similarity	NPC470475
0.5111	Remote Similarity	NPC110700
0.5111	Remote Similarity	NPC476777
0.5083	Remote Similarity	NPC112352
0.5081	Remote Similarity	NPC114484
0.5079	Remote Similarity	NPC475486
0.5079	Remote Similarity	NPC36831
0.5078	Remote Similarity	NPC268184
0.5077	Remote Similarity	NPC251263
0.5041	Remote Similarity	NPC257468
0.504	Remote Similarity	NPC291903
0.5039	Remote Similarity	NPC62725
0.5038	Remote Similarity	NPC470518
0.5038	Remote Similarity	NPC470218
0.5036	Remote Similarity	NPC476775

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469947 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6702
0.1-0.2	2385
0.2-0.3	58
0.3-0.4	4
0.4-0.5	1
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