NPASS Compound

Structure

NPC489217 OpenBabel06302216062D 318322 0 0 1 0 0 0 0 0999 V2000 15.4446 -11.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5865 -11.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7285 -11.8892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7285 -12.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8705 -11.3938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0124 -11.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1544 -11.3938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2964 -11.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2964 -12.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4383 -13.3754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4383 -14.3662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2964 -14.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2964 -15.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4383 -16.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4383 -17.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2964 -17.8338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5803 -14.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7223 -14.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7223 -13.3754 0.0000 C 0 0 1 0 0 0 0 0 0 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0 0 -10.2964 2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1544 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2964 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5803 -0.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7223 -1.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2902 -2.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 -2.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -1.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0062 -2.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 -5.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5803 -6.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4383 -7.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7285 -6.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5865 -10.4031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5215 1 0 0 0 0 6 7 2 3 0 0 0 6214 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 9213 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 3 0 0 0 17212 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 2 3 0 0 0 25211 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 35 36 2 3 0 0 0 35210 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 6 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 43 44 2 3 0 0 0 43209 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 1 0 0 0 45 53 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 53 54 2 3 0 0 0 53208 1 0 0 0 0 55 54 1 6 0 0 0 55 56 1 0 0 0 0 55 60 1 0 0 0 0 56 57 1 1 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 60 61 2 3 0 0 0 60207 1 0 0 0 0 62 61 1 1 0 0 0 62 63 1 0 0 0 0 62 66 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 66 67 2 3 0 0 0 66206 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 1 0 0 0 68 74 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 74 75 2 3 0 0 0 74205 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 6 0 0 0 76 84 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 84 85 2 3 0 0 0 84204 1 0 0 0 0 86 85 1 1 0 0 0 86 87 1 0 0 0 0 86 91 1 0 0 0 0 87 88 1 6 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 91 92 2 3 0 0 0 91203 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 1 0 0 0 93 99 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 99100 2 3 0 0 0 99202 1 0 0 0 0 100101 1 0 0 0 0 101102 1 1 0 0 0 101106 1 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 103105 1 0 0 0 0 106107 2 3 0 0 0 106201 1 0 0 0 0 107108 1 0 0 0 0 108109 1 1 0 0 0 108116 1 0 0 0 0 109110 1 0 0 0 0 110115 2 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 114115 1 0 0 0 0 116117 2 3 0 0 0 116200 1 0 0 0 0 117118 1 0 0 0 0 118119 1 1 0 0 0 118123 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 120122 1 0 0 0 0 123124 2 3 0 0 0 123199 1 0 0 0 0 124125 1 0 0 0 0 125126 1 6 0 0 0 125133 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 1 0 0 0 0 129130 1 0 0 0 0 130131 2 0 0 0 0 130132 1 0 0 0 0 133134 2 3 0 0 0 133198 1 0 0 0 0 134135 1 0 0 0 0 135136 1 1 0 0 0 135140 1 0 0 0 0 136137 1 0 0 0 0 137138 2 0 0 0 0 137139 1 0 0 0 0 140141 2 3 0 0 0 140197 1 0 0 0 0 141142 1 0 0 0 0 142143 1 1 0 0 0 142147 1 0 0 0 0 143144 1 0 0 0 0 144145 1 0 0 0 0 144146 1 0 0 0 0 147148 2 3 0 0 0 147196 1 0 0 0 0 149148 1 6 0 0 0 149150 1 0 0 0 0 149153 1 0 0 0 0 150151 1 0 0 0 0 150152 1 0 0 0 0 153154 2 0 0 0 0 153155 1 0 0 0 0 155159 1 0 0 0 0 155156 1 0 0 0 0 156157 1 0 0 0 0 157158 1 0 0 0 0 158159 1 0 0 0 0 159160 1 1 0 0 0 160161 2 3 0 0 0 160195 1 0 0 0 0 161162 1 0 0 0 0 162163 1 6 0 0 0 162170 1 0 0 0 0 163164 1 0 0 0 0 164165 1 0 0 0 0 165166 1 0 0 0 0 166167 1 0 0 0 0 167168 2 0 0 0 0 167169 1 0 0 0 0 170171 2 3 0 0 0 170194 1 0 0 0 0 172171 1 1 0 0 0 172173 1 0 0 0 0 172176 1 0 0 0 0 173174 1 1 0 0 0 173175 1 0 0 0 0 176177 2 3 0 0 0 176193 1 0 0 0 0 177178 1 0 0 0 0 178179 1 6 0 0 0 178184 1 0 0 0 0 179180 1 0 0 0 0 180181 1 0 0 0 0 181182 2 0 0 0 0 181183 1 0 0 0 0 184185 2 3 0 0 0 184192 1 0 0 0 0 185186 1 0 0 0 0 186187 1 6 0 0 0 186189 1 0 0 0 0 187188 1 0 0 0 0 189190 2 0 0 0 0 189191 1 0 0 0 0 215216 2 3 0 0 0 216217 1 0 0 0 0 216318 1 0 0 0 0 217218 1 1 0 0 0 217223 1 0 0 0 0 218219 1 0 0 0 0 219220 1 0 0 0 0 220221 1 0 0 0 0 221222 1 0 0 0 0 223224 2 3 0 0 0 224225 1 0 0 0 0 224317 1 0 0 0 0 225226 1 1 0 0 0 225231 1 0 0 0 0 226227 1 0 0 0 0 227228 1 0 0 0 0 228229 2 0 0 0 0 228230 1 0 0 0 0 231232 2 3 0 0 0 232233 1 0 0 0 0 232316 1 0 0 0 0 233234 1 1 0 0 0 233239 1 0 0 0 0 234235 1 0 0 0 0 235236 1 0 0 0 0 236237 1 0 0 0 0 237238 1 0 0 0 0 239240 2 3 0 0 0 240241 1 0 0 0 0 240315 1 0 0 0 0 241242 1 1 0 0 0 241244 1 0 0 0 0 242243 1 0 0 0 0 244245 2 3 0 0 0 245246 1 0 0 0 0 245314 1 0 0 0 0 246247 1 1 0 0 0 246252 1 0 0 0 0 247248 1 0 0 0 0 248249 1 0 0 0 0 249250 1 0 0 0 0 250251 1 0 0 0 0 252253 2 3 0 0 0 253254 1 0 0 0 0 253313 1 0 0 0 0 254255 1 1 0 0 0 254262 1 0 0 0 0 255256 1 0 0 0 0 256257 1 0 0 0 0 257258 1 0 0 0 0 258259 1 0 0 0 0 259260 2 0 0 0 0 259261 1 0 0 0 0 262263 2 3 0 0 0 263264 1 0 0 0 0 263312 1 0 0 0 0 264265 1 6 0 0 0 264272 1 0 0 0 0 265266 1 0 0 0 0 266271 2 0 0 0 0 266267 1 0 0 0 0 267268 2 0 0 0 0 268269 1 0 0 0 0 269270 2 0 0 0 0 270271 1 0 0 0 0 272273 2 3 0 0 0 273274 1 0 0 0 0 273311 1 0 0 0 0 274275 1 1 0 0 0 274282 1 0 0 0 0 275276 1 0 0 0 0 276281 2 0 0 0 0 276277 1 0 0 0 0 277278 2 0 0 0 0 278279 1 0 0 0 0 279280 2 0 0 0 0 280281 1 0 0 0 0 282283 2 3 0 0 0 283284 1 0 0 0 0 283310 1 0 0 0 0 284285 1 1 0 0 0 284289 1 0 0 0 0 285286 1 0 0 0 0 286287 2 0 0 0 0 286288 1 0 0 0 0 289290 2 3 0 0 0 290291 1 0 0 0 0 290309 1 0 0 0 0 291292 1 0 0 0 0 292293 2 3 0 0 0 293294 1 0 0 0 0 293308 1 0 0 0 0 294295 1 1 0 0 0 294299 1 0 0 0 0 295296 1 0 0 0 0 296297 1 0 0 0 0 296298 1 0 0 0 0 299300 2 3 0 0 0 300301 1 0 0 0 0 300307 1 0 0 0 0 301302 1 0 0 0 0 301306 1 1 0 0 0 302303 1 0 0 0 0 303304 1 0 0 0 0 303305 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	4490.58
Volume:	4476.315
LogP:	-5.439
LogD:	1.79
LogS:	0.984
# Rotatable Bonds:	169
TPSA:	2018.27
# H-Bond Aceptor:	113
# H-Bond Donor:	82
# Rings:	5
# Heavy Atoms:	113

MedChem Properties

QED Drug-Likeness Score:	0.011
Synthetic Accessibility Score:	10.0
Fsp3:	0.644
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	3
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	2.843
MDCK Permeability:	2.1809661388397217
Pgp-inhibitor:	0.0
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	1.0
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	1.0
Plasma Protein Binding (PPB):	28.303377151489258%
Volume Distribution (VD):	-2.647
Pgp-substrate:	317.4667663574219%

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

ADMET: Excretion

Clearance (CL):	-8.256
Half-life (T1/2):	0.096

ADMET: Toxicity

hERG Blockers:	0.0
Human Hepatotoxicity (H-HT):	1.0
Drug-inuced Liver Injury (DILI):	0.804
AMES Toxicity:	0.0
Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.008
Skin Sensitization:	0.457
Carcinogencity:	0.001
Eye Corrosion:	0.003
Eye Irritation:	0.014
Respiratory Toxicity:	0.224

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC489217

Natural Product ID:	NPC489217
*Common Name:**	POIUWJQBRNEFGX-XAMSXPGMSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	POIUWJQBRNEFGX-XAMSXPGMSA-N
Standard InCHI:	InChI=1S/C205H340N60O53/c1-20-114(16)162(261-179(296)128(66-40-46-86-211)235-176(293)135(74-78-155(273)274)243-170(287)125(63-37-43-83-208)241-192(309)148(106-266)257-174(291)126(64-38-44-84-209)234-171(288)129(67-47-87-225-201(215)216)240-185(302)142(98-119-55-29-24-30-56-119)252-187(304)144(100-121-59-33-26-34-60-121)253-189(306)146(102-158(279)280)233-154(272)104-230-167(284)138(94-109(6)7)248-166(283)122(212)93-108(4)5)194(311)231-105-153(271)232-123(61-35-41-81-206)168(285)242-136(75-79-156(275)276)177(294)251-141(97-118-53-27-23-28-54-118)184(301)238-124(62-36-42-82-207)169(286)236-131(69-49-89-227-203(219)220)181(298)263-164(116(18)22-3)197(314)259-160(112(12)13)195(312)246-134(73-77-151(213)269)175(292)237-132(70-50-90-228-204(221)222)180(297)262-163(115(17)21-2)196(313)245-127(65-39-45-85-210)172(289)256-147(103-159(281)282)190(307)254-143(99-120-57-31-25-32-58-120)186(303)249-139(95-110(8)9)183(300)239-130(68-48-88-226-202(217)218)173(290)255-145(101-152(214)270)188(305)250-140(96-111(10)11)191(308)260-161(113(14)15)199(316)265-92-52-72-150(265)193(310)244-133(71-51-91-229-205(223)224)182(299)264-165(117(19)268)198(315)247-137(76-80-157(277)278)178(295)258-149(107-267)200(317)318/h23-34,53-60,108-117,122-150,160-165,266-268H,20-22,35-52,61-107,206-212H2,1-19H3,(H2,213,269)(H2,214,270)(H,230,284)(H,231,311)(H,232,271)(H,233,272)(H,234,288)(H,235,293)(H,236,286)(H,237,292)(H,238,301)(H,239,300)(H,240,302)(H,241,309)(H,242,285)(H,243,287)(H,244,310)(H,245,313)(H,246,312)(H,247,315)(H,248,283)(H,249,303)(H,250,305)(H,251,294)(H,252,304)(H,253,306)(H,254,307)(H,255,290)(H,256,289)(H,257,291)(H,258,295)(H,259,314)(H,260,308)(H,261,296)(H,262,297)(H,263,298)(H,264,299)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,317,318)(H4,215,216,225)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228)(H4,223,224,229)/t114-,115-,116-,117+,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,160-,161-,162-,163-,164-,165-/m0/s1
SMILES:	CC[C@H](C)[C@@H](C(=NCC(=N[C@@H](CCCCN)C(=N[C@@H](CCC(=O)O)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H](CCCCN)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H](C(C)C)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H](CC(C)C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC(=N)O)C(=N[C@@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CCC(=O)O)C(=N[C@@H](CO)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](CCCCN)N=C([C@H](CCC(=O)O)N=C([C@H](CCCCN)N=C([C@H](CO)N=C([C@H](CCCCN)N=C([C@H](CCCNC(=N)N)N=C([C@H](Cc1ccccc1)N=C([C@H](Cc1ccccc1)N=C([C@H](CC(=O)O)N=C(CN=C([C@H](CC(C)C)N=C([C@H](CC(C)C)N)O)O)O)O)O)O)O)O)O)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	16198951
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0003297] Organic Polymers [CHEMONTID:0003298] Polypeptides

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO5772	Geodia barretti	Species	Geodiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[15043412]
NPO5772	Geodia barretti	Species	Geodiidae	Eukaryota	n.a.	collected at 50-60 m depth in the Kosterfjord on the Swedish west coast	2001-MAR	PMID[15043412]
NPO5772	Geodia barretti	Species	Geodiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[17067154]
NPO5772	Geodia barretti	Species	Geodiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[18271554]
NPO5772	Geodia barretti	Species	Geodiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[26222779]
NPO5772	Geodia barretti	Species	Geodiidae	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	NP ID	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
MIC	82
Others	55

Activity Type	# Activity
Cell Line	2
MACROMOLECULE	1
NON-MOLECULAR	7
ORGANISM	123
Others	3
SUBCELLULAR	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	25.44	%	PMID[32698035]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	13.98	%	PMID[32698035]
NPT19061	ORGANISM	Haemophilus ducreyi 35000HP	Haemophilus ducreyi 35000HP	Activity	=	16.0	%	PMID[17620373]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	5.0	%	PMID[17620373]
NPT19061	ORGANISM	Haemophilus ducreyi 35000HP	Haemophilus ducreyi 35000HP	Activity	=	43.0	%	PMID[17620373]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	3.0	%	PMID[17620373]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	400.0	nM	PMID[19364656]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	400.0	nM	PMID[19364656]
NPT4815	Organism	Neisseria meningitidis	Neisseria meningitidis	MIC	=	7.8	ug.mL-1	PMID[19884363]
NPT4815	Organism	Neisseria meningitidis	Neisseria meningitidis	MIC	=	1.98	ug.mL-1	PMID[19884363]
NPT1127	Organism	Porphyromonas gingivalis	Porphyromonas gingivalis	MIC	>	200.0	ug.mL-1	PMID[18086848]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	64.0	ug.mL-1	PMID[20385874]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	8.0	ug.mL-1	PMID[20385874]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	64.0	ug.mL-1	PMID[20385874]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	32.0	ug.mL-1	PMID[20385874]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	MIC	=	32.0	ug.mL-1	PMID[20385874]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	64.0	ug.mL-1	PMID[20385874]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	32.0	ug.mL-1	PMID[20385874]
NPT4997	Organism	Klebsiella oxytoca	Klebsiella oxytoca	MIC	>	64.0	ug.mL-1	PMID[20385874]
NPT2897	Organism	Citrobacter freundii	Citrobacter freundii	MIC	=	64.0	ug.mL-1	PMID[20385874]
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	>	64.0	ug.mL-1	PMID[20385874]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	500.0	ug.mL-1	PMID[20498319]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	2000.0	ug.mL-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	125.0	ug.mL-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	64.0	ug.mL-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	500.0	ug.mL-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	2000.0	ug.mL-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	250.0	ug.mL-1	PMID[20498319]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MBC	=	1000.0	ug ml-1	PMID[20498319]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MBC	>	2000.0	ug ml-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MBC	=	250.0	ug ml-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MBC	=	1000.0	ug ml-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MBC	>	2000.0	ug ml-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MBC	=	500.0	ug ml-1	PMID[20498319]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC	=	12.0	ug.mL-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	0.125	ug.mL-1	PMID[20498319]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	12.0	ug.mL-1	PMID[20498319]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	66.0	ug.mL-1	PMID[18519732]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	2500.0	nM	PMID[19029324]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	5000.0	nM	PMID[19029324]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2500.0	nM	PMID[19029324]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	15000.0	nM	PMID[19332669]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	25000.0	nM	PMID[19332669]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	7100.0	nM	PMID[23816372]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3600.0	nM	PMID[23816372]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	14200.0	nM	PMID[23816372]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	7100.0	nM	PMID[23816372]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	7100.0	nM	PMID[23816372]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	1000.0	nM	PMID[26222779]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1000.0	nM	PMID[26222779]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	50000.0	nM	PMID[26819677]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	12500.0	nM	PMID[26819677]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	6250.0	nM	PMID[26819677]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	50.0	%	PMID[26819677]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC100	=	64.0	ug ml-1	PMID[27718471]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC100	=	32.0	ug ml-1	PMID[27718471]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	IC90	=	64.0	ug.mL-1	PMID[27718471]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC100	=	32.0	ug ml-1	PMID[27718471]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC100	=	32.0	ug ml-1	PMID[27718471]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	40.0	%	PMID[29133052]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	75.38	%	PMID[30475621]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8000.0	nM	PMID[31473417]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	4000.0	nM	PMID[31473417]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	4000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	8000.0	nM	PMID[31473417]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	8000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	256000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	128000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	512000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	2000.0	nM	PMID[31473417]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64000.0	nM	PMID[31473417]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	256000.0	nM	PMID[31473417]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2000.0	nM	PMID[31473417]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	FC	=	2.0	n.a.	PMID[31473417]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	FC	=	2.0	n.a.	PMID[31473417]
NPT19	Organism	Escherichia coli	Escherichia coli	Activity	=	55.5	%	PMID[31473417]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC100	=	16.0	uM	PMID[32698035]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC100	=	8.0	uM	PMID[32698035]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC100	=	16.0	uM	PMID[32698035]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC100	=	8.0	uM	PMID[32698035]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC100	=	64.0	uM	PMID[32698035]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC100	=	256.0	uM	PMID[32698035]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC100	=	128.0	uM	PMID[32698035]
NPT2	Others	Unspecified		MIC100	=	512.0	uM	PMID[32698035]
NPT2	Others	Unspecified		MIC100	=	128.0	uM	PMID[32698035]
NPT23195	SUBCELLULAR	Cell membrane	Bacteria	Activity	=	70.07	%	PMID[32698035]
NPT23991	MACROMOLECULE	Lipopolysaccharide (LPS)	Bacteria	Activity	=	68.0	%	PMID[32698035]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC489217 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	179
0.1-0.2	935
0.2-0.3	4192
0.3-0.4	22179
0.4-0.5	12546
0.5-0.6	1937
0.6-0.7	506
0.7-0.8	204
0.8-0.85	17
0.85-0.9	1
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC489217 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	118
0.1-0.2	313
0.2-0.3	654
0.3-0.4	2324
0.4-0.5	4252
0.5-0.6	1269
0.6-0.7	202
0.7-0.8	17
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage

Bioactivity similarity: Similar Natural Products in NPASS

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