NPASS Compound

Natural Product: NPC319719

Natural Product ID	NPC319719
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Albizoside B
IUPAC Name	[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Synonyms	albizoside B
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL562646
PubChem CID	42639815
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

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

Chemical Representations

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0 0 0 0 0 0 0 0 0 0 0 -11.1172 11.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1315 10.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0348 12.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3632 15.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5058 17.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2007 16.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2891 15.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0305 15.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6943 12.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8069 11.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2977 9.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8603 6.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6183 6.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5958 9.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7048 8.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3643 7.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7937 5.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3762 6.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3004 15.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0125 16.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 14.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 12.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 13.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 16.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 18.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7631 19.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 16.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4686 20.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 19.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 16.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 13.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 9.2361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 9.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9991 7.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 1.4979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -1.1398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 -3.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2367 -3.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4681 -0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1076 0.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5096 1.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 3.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0481 -3.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6386 -3.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 -3.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 -3.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -5.7281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 -8.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 -8.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0835 -6.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4453 -8.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 -5.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 -9.2397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 -11.8916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 -13.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -12.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 -13.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 -13.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 -15.3233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 -14.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 -9.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -8.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 -7.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -10.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 -12.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -12.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 -12.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 -9.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 -12.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -14.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 -11.9529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 -10.3746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -5.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1742 -4.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6463 -3.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5225 -6.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6063 -2.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3440 -3.3307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3688 -3.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0685 -5.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7000 -4.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7219 -2.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.0798 -5.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3173 -3.9714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3849 -4.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.8391 -2.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.2809 0.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8308 7.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.7447 10.4186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5893 11.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4374 11.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5865 15.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5546 16.5074 0.0000 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 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 14 17 1 0 17 18 2 0 17 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 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 3 32 33 1 0 32 34 1 0 34 35 2 0 34 36 1 0 36 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 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 2 3 51 52 1 0 52 53 1 0 51 54 1 0 54 55 2 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 60 65 1 0 65 66 2 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 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 78 82 1 0 77 83 1 0 73 84 1 0 73 85 1 0 72 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 91 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 99101 1 0 98102 1 0 97103 1 0 96104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 109110 1 0 108111 1 0 107112 1 0 106113 1 0 90114 1 0 89115 1 0 88116 1 0 116117 1 0 117118 1 0 118119 1 0 119120 1 0 120121 1 0 121122 1 0 121123 1 0 123124 1 0 120125 1 0 119126 1 0 118127 1 0 69128 1 0 59129 1 0 129130 2 0 129131 1 0 131132 1 0 132133 1 0 133134 1 0 134135 1 0 135136 1 0 136137 1 0 136138 1 0 138139 1 0 135140 1 0 134141 1 0 133142 1 0 142143 1 0 143144 1 0 144145 1 0 145146 1 0 146147 1 0 147148 1 0 147149 1 0 146150 1 0 150151 1 0 151152 1 0 152153 1 0 153154 1 0 154155 1 0 154156 1 0 156157 1 0 153158 1 0 152159 1 0 145160 1 0 160161 1 0 161162 1 0 162163 1 0 163164 1 0 164165 1 0 165166 1 0 165167 1 0 167168 1 0 164169 1 0 163170 1 0 162171 1 0 144172 1 0 46173 1 0 173174 2 0 38175 1 0 27176 1 0 176177 2 0 23178 1 0 22179 1 0 21180 1 0 9181 1 0 181182 2 0 5183 1 0 4184 1 0 3185 1 0 7 2 1 0 100 95 1 0 110105 1 0 122117 1 0 137132 1 0 148143 1 0 155151 1 0 166161 1 0 25 20 1 0 42 37 1 0 62 57 1 0 80 59 1 0 78 65 1 0 77 68 1 0 74 69 1 0 92 87 1 0 1186 1 0 1187 1 0 1188 1 0 2189 1 0 3190 1 0 4191 1 0 5192 1 0 6193 1 0 10194 1 0 10195 1 0 10196 1 0 11197 1 0 11198 1 0 12199 1 0 12200 1 0 13201 1 0 15202 1 0 15203 1 0 16204 1 0 20205 1 0 21206 1 0 22207 1 0 23208 1 0 25209 1 0 28210 1 0 28211 1 0 28212 1 0 29213 1 0 29214 1 0 30215 1 0 30216 1 0 31217 1 0 33218 1 0 33219 1 0 33220 1 0 37221 1 0 38222 1 0 40223 1 0 41224 1 0 42225 1 0 43226 1 0 44227 1 0 47228 1 0 47229 1 0 47230 1 0 48231 1 0 48232 1 0 49233 1 0 49234 1 0 50235 1 0 52236 1 0 52237 1 0 53238 1 0 57239 1 0 58240 1 0 58241 1 0 60242 1 0 61243 1 0 61244 1 0 63245 1 0 63246 1 0 63247 1 0 64248 1 0 64249 1 0 64250 1 0 66251 1 0 67252 1 0 67253 1 0 68254 1 0 70255 1 0 70256 1 0 71257 1 0 71258 1 0 72259 1 0 74260 1 0 75261 1 0 75262 1 0 76263 1 0 76264 1 0 79265 1 0 79266 1 0 80267 1 0 81268 1 0 82269 1 0 82270 1 0 82271 1 0 83272 1 0 83273 1 0 83274 1 0 84275 1 0 84276 1 0 84277 1 0 85278 1 0 85279 1 0 85280 1 0 87281 1 0 88282 1 0 89283 1 0 90284 1 0 91285 1 0 93286 1 0 93287 1 0 95288 1 0 96289 1 0 97290 1 0 98291 1 0 99292 1 0 101293 1 0 101294 1 0 101295 1 0 102296 1 0 103297 1 0 105298 1 0 106299 1 0 107300 1 0 108301 1 0 109302 1 0 109303 1 0 111304 1 0 112305 1 0 113306 1 0 114307 1 0 115308 1 0 117309 1 0 118310 1 0 119311 1 0 120312 1 0 121313 1 0 123314 1 0 123315 1 0 124316 1 0 125317 1 0 126318 1 0 127319 1 0 128320 1 0 128321 1 0 128322 1 0 132323 1 0 133324 1 0 134325 1 0 135326 1 0 136327 1 0 138328 1 0 138329 1 0 139330 1 0 140331 1 0 141332 1 0 143333 1 0 144334 1 0 145335 1 0 146336 1 0 147337 1 0 149338 1 0 149339 1 0 149340 1 0 151341 1 0 152342 1 0 153343 1 0 154344 1 0 156345 1 0 156346 1 0 157347 1 0 158348 1 0 159349 1 0 161350 1 0 162351 1 0 163352 1 0 164353 1 0 165354 1 0 167355 1 0 167356 1 0 168357 1 0 169358 1 0 170359 1 0 171360 1 0 172361 1 0 173362 1 0 174363 1 0 174364 1 0 175365 1 0 175366 1 0 175367 1 0 176368 1 0 177369 1 0 177370 1 0 178371 1 0 178372 1 0 178373 1 0 179374 1 0 180375 1 0 181376 1 0 182377 1 0 182378 1 0 183379 1 0 184380 1 0 185381 1 0 M END

Standard InCHIKey	JOEVSZGZFHWRGR-KTPAMDGSSA-N
Standard InCHI	InChI=1S/C124H196O61/c1-20-118(14,183-109-91(154)79(142)70(133)50(5)163-109)35-25-28-56(42-126)103(159)176-100-83(146)72(135)52(7)165-114(100)185-120(16,22-3)33-23-26-49(4)101(157)175-94-53(8)167-110(92(155)86(94)149)184-119(15,21-2)34-24-27-55(41-125)102(158)173-69-40-124(115(160)182-113-99(84(147)76(139)62(45-129)171-113)181-108-93(156)96(178-106-89(152)80(143)74(137)60(43-127)168-106)95(54(9)166-108)177-105-88(151)77(140)63(46-130)170-105)58(38-116(69,10)11)57-29-30-66-121(17)36-32-68(117(12,13)65(121)31-37-122(66,18)123(57,19)39-67(124)132)174-112-98(180-107-90(153)81(144)75(138)61(44-128)169-107)85(148)78(141)64(172-112)48-162-111-97(82(145)71(134)51(6)164-111)179-104-87(150)73(136)59(131)47-161-104/h20-22,26-29,50-54,58-100,104-114,125-156H,1-3,23-25,30-48H2,4-19H3/b49-26+,55-27+,56-28+/t50-,51-,52-,53-,54+,58+,59-,60-,61-,62-,63+,64-,65+,66-,67-,68+,69+,70-,71+,72-,73+,74-,75-,76-,77+,78-,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,100-,104+,105+,106+,107+,108+,109+,110+,111-,112+,113+,114+,118-,119-,120-,121+,122-,123-,124-/m1/s1
SMILES	CC1C(C(C(C(O1)OC(C)(CCC=C(CO)C(=O)OC2C(C(C(OC2OC(C)(CCC=C(C)C(=O)OC3C(OC(C(C3O)O)OC(C)(CCC=C(CO)C(=O)OC4CC5(C(CC4(C)C)C6=CCC7C8(CCC(C(C8CCC7(C6(CC5O)C)C)(C)C)OC9C(C(C(C(O9)COC1C(C(C(C(O1)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)C)C=C)C)O)O)C=C)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	2661.22	Volume:	2523.558 ? Van der Waals volume.
Dense:	1.055	LogP:	-1.307 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-0.321 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.059 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	51.0	Rigid Bonds:	101.0
TPSA:	946.39 ? Topological Polar Surface Area.	H-Bond Acceptor:	61.0
H-Bond Donor:	32.0	Rings:	16.0
Heavy Atoms:	61.0

MedChem Properties

QED Drug-Likeness Score:	0.009	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.323	Fsp³:	0.855
MCE-18:	375.374 ? 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:	0.001	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.0 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.38 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.425	Promiscuous compounds:	0.0

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.326	MDCK Permeability:	-4.714
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
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):	1.0
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	1.0
Plasma Protein Binding (PPB):	-6.409%	Volume Distribution (VD):	-0.415
Fu:	40.326% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.0
OATP1B3 inhibitor:	0.064	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:	1.0	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:	0.0
HLM stability:	0.0 ? 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):

-3.915

Half-life (T1/2):

8.432

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.052
Human Hepatotoxicity (H-HT):	0.177	Drug-induced Liver Injury (DILI):	0.195
AMES Toxicity:	0.794	Rat Oral Acute Toxicity:	0.013
Maximum Recommended Daily Dose:	0.008	Skin Sensitization:	0.004
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.113	Ototoxicity:	1.0
Hematotoxicity:	0.0	Drug-induced Nephrotoxicity:	0.001
Genotoxicity:	0.006	RPMI-8226 Immunitoxicity:	0.526
A549 Cytotoxicity:	0.002	Hek293 Cytotoxicity:	0.998
BCF:	-0.904 ? 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:	4.544 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	7.753 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.461 ? 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
NPO1500	Albizia chinensis	Species	Fabaceae	Eukaryota	n.a.	stem	n.a.	PMID[19256478]
NPO1500	Albizia chinensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1500	Albizia chinensis	Species	Fabaceae	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	5

Activity Type	# Activity
Cell line	5

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
NPT180	Cell line	HCT-8	Homo sapiens	IC50	=	1300.0	nM	PMID[19256478]
NPT181	Cell line	Bel-7402	Homo sapiens	IC50	=	1300.0	nM	PMID[19256478]
NPT547	Cell line	BGC-823	Homo sapiens	IC50	=	3800.0	nM	PMID[19256478]
NPT81	Cell line	A549	Homo sapiens	IC50	=	300.0	nM	PMID[19256478]
NPT179	Cell line	A2780	Homo sapiens	IC50	=	1200.0	nM	PMID[19256478]

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 NPC319719 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	26872
0.1-0.2	20152
0.2-0.3	1885
0.3-0.4	597
0.4-0.5	275
0.5-0.6	35
0.6-0.7	5
0.7-0.8	0
0.8-0.85	7
0.85-0.9	10
0.9-0.95	4
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9514	High Similarity	NPC324933
0.9433	High Similarity	NPC222951
0.931	High Similarity	NPC322904
0.9149	High Similarity	NPC300655
0.9149	High Similarity	NPC196874
0.8958	High Similarity	NPC311178
0.8873	High Similarity	NPC329878
0.8742	High Similarity	NPC265699
0.8681	High Similarity	NPC233223
0.8681	High Similarity	NPC183816
0.8681	High Similarity	NPC43589
0.8611	High Similarity	NPC484829
0.8601	High Similarity	NPC329893
0.8571	High Similarity	NPC478559
0.8571	High Similarity	NPC478560
0.8481	Intermediate Similarity	NPC187497
0.8477	Intermediate Similarity	NPC100612
0.8333	Intermediate Similarity	NPC475444
0.8333	Intermediate Similarity	NPC473679
0.8228	Intermediate Similarity	NPC174336
0.8224	Intermediate Similarity	NPC113620
0.8176	Intermediate Similarity	NPC220838
0.7812	Intermediate Similarity	NPC488201
0.7748	Intermediate Similarity	NPC45606
0.755	Intermediate Similarity	NPC484830
0.7467	Intermediate Similarity	NPC475177
0.7434	Intermediate Similarity	NPC484831
0.7423	Intermediate Similarity	NPC488202
0.7423	Intermediate Similarity	NPC488204
0.7089	Intermediate Similarity	NPC13989
0.7048	Intermediate Similarity	NPC488203
0.7006	Intermediate Similarity	NPC488200
0.6552	Remote Similarity	NPC488513
0.6503	Remote Similarity	NPC207738
0.6471	Remote Similarity	NPC488620
0.6023	Remote Similarity	NPC488618
0.6	Remote Similarity	NPC470876
0.5988	Remote Similarity	NPC488619
0.5894	Remote Similarity	NPC123522
0.5833	Remote Similarity	NPC286457
0.5795	Remote Similarity	NPC472270
0.5795	Remote Similarity	NPC112492
0.5753	Remote Similarity	NPC105800
0.5687	Remote Similarity	NPC309223
0.5644	Remote Similarity	NPC102505
0.5644	Remote Similarity	NPC488514
0.5556	Remote Similarity	NPC172365
0.5537	Remote Similarity	NPC23020
0.5515	Remote Similarity	NPC489209
0.5506	Remote Similarity	NPC482013
0.5503	Remote Similarity	NPC489208
0.5449	Remote Similarity	NPC33012
0.5437	Remote Similarity	NPC473452
0.5425	Remote Similarity	NPC104137
0.5425	Remote Similarity	NPC26626
0.5389	Remote Similarity	NPC8524
0.5333	Remote Similarity	NPC220160
0.5316	Remote Similarity	NPC603137
0.5312	Remote Similarity	NPC85154
0.5267	Remote Similarity	NPC232237
0.5195	Remote Similarity	NPC481079
0.5192	Remote Similarity	NPC470915
0.5159	Remote Similarity	NPC185466
0.5127	Remote Similarity	NPC473824
0.5114	Remote Similarity	NPC472268
0.5096	Remote Similarity	NPC210729
0.5096	Remote Similarity	NPC82931
0.509	Remote Similarity	NPC70809
0.5066	Remote Similarity	NPC164389
0.5061	Remote Similarity	NPC13998
0.506	Remote Similarity	NPC224381
0.5031	Remote Similarity	NPC610204

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC319719 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8193
0.1-0.2	932
0.2-0.3	25
0.3-0.4	0
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