NPASS Compound

Natural Product: NPC477634

Natural Product ID	NPC477634
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Circulin E
IUPAC Name	n.a.
Synonyms	Circulin E
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL508235
PubChem CID	44575207
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0003297] Organic Polymers [CHEMONTID:0003298] Polypeptides

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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78 79 2 3 79 80 1 0 80 81 1 0 81 82 1 0 82 83 2 0 83 84 1 0 84 85 2 0 85 86 1 0 86 87 2 0 85 88 1 0 80 89 1 0 89 90 2 3 90 91 1 0 91 92 1 0 92 93 1 0 93 94 2 0 94 95 1 0 95 96 2 0 96 97 1 0 91 98 1 0 98 99 2 3 99100 1 0 100101 1 0 101102 1 0 102103 2 0 102104 1 0 100105 1 0 105106 2 3 106107 1 0 107108 1 0 108109 1 0 109110 1 0 110111 1 0 111112 1 0 107113 1 0 113114 2 3 113115 1 0 105116 1 0 98117 1 0 89118 1 0 78119 1 0 77120 1 0 120121 2 3 121122 1 0 122123 1 0 123124 1 0 123125 1 0 122126 1 0 126127 2 3 127128 1 0 128129 1 0 129130 1 0 130131 1 0 131132 1 0 132133 1 0 128134 1 0 134135 2 3 135136 1 0 136137 1 0 137138 1 0 138139 2 3 138140 1 0 136141 1 0 141142 2 3 142143 1 0 143144 1 0 144145 1 0 145146 1 0 146147 2 0 146148 1 0 143149 1 0 149150 2 3 150151 1 0 142152 1 0 135153 1 0 127154 1 0 121155 1 0 72156 1 0 156157 2 3 157158 1 0 158159 1 0 159160 1 0 160161 1 0 160162 1 0 158163 1 0 163164 2 3 164165 1 0 165166 1 0 166167 1 0 166168 1 0 165169 1 0 169170 2 3 170171 1 0 171172 1 0 172173 1 0 171174 1 0 174175 2 3 175176 1 0 176177 1 0 177178 1 0 177179 1 0 176180 1 0 180181 2 3 181182 1 0 182183 1 0 183184 1 0 184185 2 0 185186 1 0 186187 2 0 187188 1 0 188189 2 0 182190 1 0 190191 2 3 191192 1 0 192193 1 0 193194 1 0 194195 2 3 194196 1 0 192197 1 0 197198 2 3 197199 1 0 190200 1 0 180201 1 0 174202 1 0 169203 1 0 163204 1 0 156205 1 0 70206 1 0 56207 1 0 43208 1 0 37209 1 0 36210 1 0 210211 2 3 211212 1 0 212213 1 0 213214 1 0 212215 1 0 215216 2 3 216217 1 0 217218 1 0 218219 1 0 219220 1 0 220221 2 0 220222 1 0 217223 1 0 223224 2 3 224225 1 0 225226 1 0 226227 2 3 227228 1 0 224229 1 0 216230 1 0 211231 1 0 29232 1 0 21233 1 0 13234 1 0 114 5 1 0 189184 1 0 12 8 1 0 227 15 1 0 198 20 1 0 150 31 1 0 55 47 1 0 69 65 1 0 87 82 1 0 97 93 1 0 55 50 1 0 1235 1 0 1236 1 0 1237 1 0 2238 1 0 2239 1 0 3240 1 1 4241 1 0 4242 1 0 4243 1 0 5244 1 6 9245 1 0 9246 1 0 10247 1 0 10248 1 0 11249 1 0 11250 1 0 12251 1 6 15252 1 6 16253 1 0 16254 1 0 19255 1 0 19256 1 0 20257 1 1 23258 1 6 24259 1 0 24260 1 0 25261 1 0 25262 1 0 26263 1 0 26264 1 0 27265 1 0 27266 1 0 28267 1 0 28268 1 0 31269 1 1 32270 1 0 32271 1 0 35272 1 0 35273 1 0 36274 1 1 39275 1 6 40276 1 0 41277 1 0 41278 1 0 41279 1 0 42280 1 0 42281 1 0 42282 1 0 45283 1 6 46284 1 0 46285 1 0 48286 1 0 49287 1 0 51288 1 0 52289 1 0 53290 1 0 54291 1 0 58292 1 6 59293 1 1 60294 1 0 60295 1 0 60296 1 0 61297 1 0 61298 1 0 62299 1 0 62300 1 0 62301 1 0 66302 1 0 66303 1 0 67304 1 0 67305 1 0 68306 1 0 68307 1 0 69308 1 6 72309 1 1 73310 1 0 73311 1 0 76312 1 0 76313 1 0 77314 1 1 80315 1 6 81316 1 0 81317 1 0 83318 1 0 84319 1 0 86320 1 0 87321 1 0 88322 1 0 91323 1 6 92324 1 0 92325 1 0 94326 1 0 96327 1 0 97328 1 0 100329 1 1 101330 1 0 101331 1 0 104332 1 0 107333 1 6 108334 1 0 108335 1 0 109336 1 0 109337 1 0 110338 1 0 110339 1 0 111340 1 0 111341 1 0 112342 1 0 112343 1 0 115344 1 0 116345 1 0 117346 1 0 118347 1 0 119348 1 0 122349 1 6 123350 1 0 124351 1 0 124352 1 0 124353 1 0 125354 1 0 125355 1 0 125356 1 0 128357 1 6 129358 1 0 129359 1 0 130360 1 0 130361 1 0 131362 1 0 131363 1 0 132364 1 0 132365 1 0 133366 1 0 133367 1 0 136368 1 6 137369 1 0 137370 1 0 139371 1 0 140372 1 0 143373 1 1 144374 1 0 144375 1 0 145376 1 0 145377 1 0 148378 1 0 151379 1 0 152380 1 0 153381 1 0 154382 1 0 155383 1 0 158384 1 1 159385 1 0 159386 1 0 160387 1 0 161388 1 0 161389 1 0 161390 1 0 162391 1 0 162392 1 0 162393 1 0 165394 1 1 166395 1 1 167396 1 0 167397 1 0 167398 1 0 168399 1 0 171400 1 1 172401 1 0 172402 1 0 173403 1 0 176404 1 1 177405 1 0 178406 1 0 178407 1 0 178408 1 0 179409 1 0 179410 1 0 179411 1 0 182412 1 1 183413 1 0 183414 1 0 185415 1 0 186416 1 0 187417 1 0 188418 1 0 189419 1 0 192420 1 1 193421 1 0 193422 1 0 195423 1 0 196424 1 0 199425 1 0 200426 1 0 201427 1 0 202428 1 0 203429 1 0 204430 1 0 205431 1 0 206432 1 0 207433 1 0 208434 1 0 209435 1 0 212436 1 1 213437 1 0 213438 1 0 214439 1 0 217440 1 6 218441 1 0 218442 1 0 219443 1 0 219444 1 0 222445 1 0 225446 1 0 225447 1 0 228448 1 0 229449 1 0 230450 1 0 231451 1 0 232452 1 0 233453 1 0 234454 1 0 M END

Standard InCHIKey	OQFFATFPYICMLY-WHBDPGKYSA-N
Standard InCHI	InChI=1S/C148H220N38O42S6/c1-14-75(11)117-147(227)185-49-27-36-106(185)141(221)176-100-64-229-230-66-102-136(216)161-85(33-21-24-46-149)121(201)173-101-65-231-234-69-105(175-134(214)98(62-187)171-122(202)88(42-44-111(194)195)158-110(193)61-156-120(100)200)140(220)181-115(73(7)8)144(224)170-93(54-80-59-155-84-32-20-19-31-83(80)84)133(213)183-118(76(12)15-2)148(228)186-50-28-37-107(186)142(222)177-103(138(218)163-90(51-71(3)4)132(212)184-119(77(13)189)146(226)172-99(63-188)135(215)180-114(72(5)6)143(223)169-92(52-78-29-17-16-18-30-78)127(207)167-96(57-109(153)192)130(210)174-102)67-232-233-68-104(178-145(225)116(74(9)10)179-124(204)86(34-22-25-47-150)159-129(209)95(56-108(152)191)166-123(203)89(162-137(101)217)43-45-112(196)197)139(219)164-91(53-79-38-40-82(190)41-39-79)126(206)165-94(55-81-60-154-70-157-81)128(208)168-97(58-113(198)199)131(211)160-87(125(205)182-117)35-23-26-48-151/h16-20,29-32,38-41,59-60,70-77,85-107,114-119,155,187-190H,14-15,21-28,33-37,42-58,61-69,149-151H2,1-13H3,(H2,152,191)(H2,153,192)(H,154,157)(H,156,200)(H,158,193)(H,159,209)(H,160,211)(H,161,216)(H,162,217)(H,163,218)(H,164,219)(H,165,206)(H,166,203)(H,167,207)(H,168,208)(H,169,223)(H,170,224)(H,171,202)(H,172,226)(H,173,201)(H,174,210)(H,175,214)(H,176,221)(H,177,222)(H,178,225)(H,179,204)(H,180,215)(H,181,220)(H,182,205)(H,183,213)(H,184,212)(H,194,195)(H,196,197)(H,198,199)/t75-,76-,77+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,114-,115-,116-,117-,118-,119-/m0/s1
SMILES	CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=N[C@H]2CSSC[C@H]3C(=N[C@@H](CCCCN)C(=N[C@H]4CSSC[C@@H](C(=N[C@@H](C(C)C)C(=N[C@@H](Cc5c[nH]c6ccccc56)C(=N[C@@H]([C@@H](C)CC)C(=O)N5CCC[C@H]5C(=N[C@@H](CSSC[C@@H](C(=N[C@@H](Cc5ccc(cc5)O)C(=N[C@@H](Cc5cnc[nH]5)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCCCN)C(=N1)O)O)O)O)O)N=C([C@H](C(C)C)N=C([C@H](CCCCN)N=C([C@H](CC(=N)O)N=C([C@H](CCC(=O)O)N=C4O)O)O)O)O)C(=N[C@@H](CC(C)C)C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CO)C(=N[C@@H](C(C)C)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H](CC(=N)O)C(=N3)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](CO)N=C([C@H](CCC(=O)O)N=C(CN=C2O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	3393.46	Volume:	3248.448 ? Van der Waals volume.
Dense:	1.045	LogP:	-8.55 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-3.635 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.491 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	44.0	Rigid Bonds:	147.0
TPSA:	1356.65 ? Topological Polar Surface Area.	H-Bond Acceptor:	80.0
H-Bond Donor:	47.0	Rings:	12.0
Heavy Atoms:	86.0

MedChem Properties

QED Drug-Likeness Score:	0.006	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	10.0	Fsp³:	0.608
MCE-18:	378.882 ? 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:	0.333	Fluc inhibitor:	0.321 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.335 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.669 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.766	Promiscuous compounds:	0.283

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.264	MDCK Permeability:	-5.711
Pgp-inhibitor:	0.006	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:	0.165
Plasma Protein Binding (PPB):	-6.818%	Volume Distribution (VD):	-0.708
Fu:	140.462% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.996

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:	1.0	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):

-4.429

Half-life (T1/2):

11.407

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	1.0	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.0	Rat Oral Acute Toxicity:	0.998
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.051	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	1.0	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.408 ? 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:	3.058 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.551 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.145 ? 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
NPO40066	Chassalia parvifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10691702]
NPO33585	Palicourea condensata	Species	Rubiaceae	Eukaryota	Bark	Pastaza, Ecuador	1988-MAR	PMID[11430013]
NPO40066	Chassalia parvifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO33585	Palicourea condensata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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
EC50	14
IC50	1

Activity Type	# Activity
Organism	15

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
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	50.0	nM	PMID[11430013]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	40.0	nM	PMID[20718473]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	=	500.0	nM	PMID[20718473]

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 NPC477634 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	26256
0.1-0.2	22404
0.2-0.3	857
0.3-0.4	191
0.4-0.5	76
0.5-0.6	41
0.6-0.7	20
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9691	High Similarity	NPC477633
0.767	Intermediate Similarity	NPC486515
0.7665	Intermediate Similarity	NPC486513
0.7374	Intermediate Similarity	NPC477635
0.7293	Intermediate Similarity	NPC486506
0.7293	Intermediate Similarity	NPC485247
0.7293	Intermediate Similarity	NPC486514
0.7097	Intermediate Similarity	NPC485244
0.7068	Intermediate Similarity	NPC486517
0.7065	Intermediate Similarity	NPC480594
0.7049	Intermediate Similarity	NPC484965
0.7035	Intermediate Similarity	NPC479872
0.6932	Remote Similarity	NPC486507
0.6836	Remote Similarity	NPC485115
0.6806	Remote Similarity	NPC329843
0.6737	Remote Similarity	NPC479128
0.6725	Remote Similarity	NPC485114
0.6648	Remote Similarity	NPC484964
0.6611	Remote Similarity	NPC477632
0.6611	Remote Similarity	NPC486505
0.6541	Remote Similarity	NPC479141
0.6524	Remote Similarity	NPC480595
0.65	Remote Similarity	NPC479082
0.6429	Remote Similarity	NPC482981
0.64	Remote Similarity	NPC479083
0.6377	Remote Similarity	NPC480533
0.6324	Remote Similarity	NPC484365
0.6284	Remote Similarity	NPC484963
0.6162	Remote Similarity	NPC485246
0.6149	Remote Similarity	NPC485116
0.6117	Remote Similarity	NPC485243
0.6043	Remote Similarity	NPC485245
0.5964	Remote Similarity	NPC489555
0.5951	Remote Similarity	NPC489512
0.5876	Remote Similarity	NPC482856
0.5855	Remote Similarity	NPC485125
0.5846	Remote Similarity	NPC484362
0.5829	Remote Similarity	NPC479133
0.5812	Remote Similarity	NPC486508
0.5767	Remote Similarity	NPC478504
0.5763	Remote Similarity	NPC484347
0.5749	Remote Similarity	NPC69843
0.5744	Remote Similarity	NPC486503
0.5707	Remote Similarity	NPC484078
0.5693	Remote Similarity	NPC329855
0.5689	Remote Similarity	NPC483985
0.5684	Remote Similarity	NPC484364
0.567	Remote Similarity	NPC489217
0.5635	Remote Similarity	NPC75634
0.5622	Remote Similarity	NPC329847
0.56	Remote Similarity	NPC489511
0.5588	Remote Similarity	NPC489215
0.5581	Remote Similarity	NPC480596
0.555	Remote Similarity	NPC320968
0.5529	Remote Similarity	NPC325976
0.5529	Remote Similarity	NPC326363
0.5472	Remote Similarity	NPC486504
0.5463	Remote Similarity	NPC489216
0.5455	Remote Similarity	NPC482857
0.5446	Remote Similarity	NPC480529
0.5427	Remote Similarity	NPC484363
0.5425	Remote Similarity	NPC480530
0.5385	Remote Similarity	NPC479132
0.5368	Remote Similarity	NPC153400
0.5355	Remote Similarity	NPC479135
0.5319	Remote Similarity	NPC479130
0.5319	Remote Similarity	NPC479129
0.5302	Remote Similarity	NPC480528
0.5183	Remote Similarity	NPC485113
0.5096	Remote Similarity	NPC480440
0.5078	Remote Similarity	NPC479136
0.5057	Remote Similarity	NPC479574
0.5024	Remote Similarity	NPC487089

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC477634 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3784
0.1-0.2	5181
0.2-0.3	154
0.3-0.4	24
0.4-0.5	7
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