NPASS Compound

Natural Product: NPC488202

Natural Product ID	NPC488202
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	COIGEIDFLZDTRZ-DFJBPJKKSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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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-0.8169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 0.8169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 -3.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -2.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -4.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 -3.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 -0.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -2.3251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 1.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 -2.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 -3.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2869 -2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1007 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1308 -2.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 0.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0268 -0.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4681 -3.9186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -0.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 0.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 3.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 4.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 3.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3263 4.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 4.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 6.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 5.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 6.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6084 8.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9642 7.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5118 3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 5.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5619 4.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3164 9.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 9.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9883 -0.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 3.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3017 5.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3397 4.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7772 1.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2890 5.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7414 2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3358 4.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7667 6.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0733 5.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 0.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1573 -1.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 -25.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 17 22 1 0 23 22 1 6 23 24 1 0 23 25 1 0 25 26 2 0 23 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 1 40 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 6 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 6 50 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 1 0 70 74 1 0 69 75 1 0 68 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 80 83 1 0 79 84 1 0 78 85 1 0 64 86 1 0 63 87 1 0 62 88 1 0 61 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 94 97 1 0 93 98 1 0 92 99 1 0 91100 1 0 42101 1 0 101102 1 0 102103 1 0 103104 1 0 103105 1 0 37106 1 6 106107 2 0 106108 1 0 108109 1 0 109110 1 0 110111 1 0 111112 1 0 112113 1 0 113114 1 0 114115 1 0 113116 1 0 112117 1 0 111118 1 0 110119 1 0 119120 1 0 120121 1 0 121122 1 0 122123 1 0 123124 1 0 124125 1 0 124126 1 0 123127 1 0 127128 1 0 128129 1 0 129130 1 0 130131 1 0 131132 1 0 132133 1 0 131134 1 0 130135 1 0 129136 1 0 122137 1 0 137138 1 0 138139 1 0 139140 1 0 140141 1 0 141142 1 0 142143 1 0 143144 1 0 142145 1 0 141146 1 0 140147 1 0 139148 1 0 121149 1 0 3150 1 6 19 13 1 0 103 35 1 0 116109 1 0 126120 1 0 134128 1 0 145138 1 0 101 37 1 0 57 40 1 0 86 60 1 0 97 90 1 0 57 45 1 0 73 67 1 0 82 77 1 0 54 46 1 0 1151 1 0 1152 1 0 2153 1 0 4154 1 0 4155 1 0 4156 1 0 5157 1 0 5158 1 0 6159 1 0 6160 1 0 7161 1 0 9162 1 0 9163 1 0 9164 1 0 13165 1 1 14166 1 6 15167 1 0 15168 1 0 15169 1 0 17170 1 6 18171 1 1 19172 1 6 20173 1 0 21174 1 0 24175 1 0 24176 1 0 24177 1 0 25178 1 0 26179 1 0 26180 1 0 27181 1 0 27182 1 0 28183 1 0 28184 1 0 29185 1 0 29186 1 0 30187 1 0 31188 1 0 31189 1 0 31190 1 0 35191 1 1 36192 1 0 36193 1 0 38194 1 0 38195 1 0 39196 1 0 39197 1 0 41198 1 0 41199 1 0 41200 1 0 43201 1 0 44202 1 0 44203 1 0 45204 1 1 47205 1 0 47206 1 0 47207 1 0 48208 1 0 48209 1 0 49210 1 0 49211 1 0 50212 1 1 52213 1 0 52214 1 0 52215 1 0 53216 1 0 53217 1 0 53218 1 0 54219 1 1 55220 1 0 55221 1 0 56222 1 0 56223 1 0 58224 1 0 58225 1 0 58226 1 0 60227 1 6 61228 1 1 62229 1 6 63230 1 1 64231 1 6 65232 1 0 65233 1 0 67234 1 6 68235 1 1 69236 1 6 70237 1 6 71238 1 6 72239 1 0 72240 1 0 72241 1 0 74242 1 0 75243 1 0 77244 1 1 78245 1 6 79246 1 1 80247 1 6 81248 1 0 81249 1 0 83250 1 0 84251 1 0 85252 1 0 87253 1 0 88254 1 0 90255 1 1 91256 1 6 92257 1 1 93258 1 6 94259 1 1 95260 1 0 95261 1 0 96262 1 0 98263 1 0 99264 1 0 100265 1 0 101266 1 6 102267 1 0 102268 1 0 104269 1 0 104270 1 0 104271 1 0 105272 1 0 105273 1 0 105274 1 0 109275 1 1 110276 1 6 111277 1 1 112278 1 6 113279 1 1 114280 1 0 114281 1 0 115282 1 0 117283 1 0 118284 1 0 120285 1 1 121286 1 6 122287 1 6 123288 1 1 124289 1 6 125290 1 0 125291 1 0 125292 1 0 128293 1 6 129294 1 1 130295 1 6 131296 1 1 132297 1 0 132298 1 0 133299 1 0 135300 1 0 136301 1 0 138302 1 6 139303 1 1 140304 1 6 141305 1 1 142306 1 6 143307 1 0 143308 1 0 144309 1 0 146310 1 0 147311 1 0 148312 1 0 149313 1 0 150314 1 0 M END

Standard InCHIKey	COIGEIDFLZDTRZ-DFJBPJKKSA-N
Standard InCHI	InChI=1S/C102H164O48/c1-17-97(12,130)27-19-21-42(4)84(128)143-77-44(6)135-90(75(125)70(77)120)150-98(13,18-2)28-20-22-41(3)83(127)141-57-34-102(94(129)149-93-82(68(118)62(112)51(37-105)139-93)148-89-76(126)79(145-87-73(123)65(115)60(110)49(35-103)136-87)78(45(7)134-89)144-86-72(122)63(113)52(38-106)138-86)32-31-100(15)46(47(102)33-95(57,8)9)23-24-55-99(14)29-26-56(96(10,11)54(99)25-30-101(55,100)16)142-92-81(147-88-74(124)66(116)61(111)50(36-104)137-88)69(119)64(114)53(140-92)40-132-91-80(67(117)58(108)43(5)133-91)146-85-71(121)59(109)48(107)39-131-85/h17-18,21,23,41,43-45,47-82,85-93,103-126,130H,1-2,19-20,22,24-40H2,3-16H3/b42-21+/t41?,43-,44-,45+,47+,48-,49-,50-,51-,52+,53-,54+,55-,56+,57+,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-,85+,86+,87+,88+,89+,90+,91-,92+,93+,97-,98-,99+,100-,101-,102-/m1/s1
SMILES	C=C[C@](C)(CC/C=C(C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O[C@](C)(C=C)CCCC(C)C(=O)O[C@H]1C[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@H]([C@@H](C)O4)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]2CC1(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	2157.04	Volume:	2056.432 ? Van der Waals volume.
Dense:	1.049	LogP:	0.227 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.218 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.415 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	39.0	Rigid Bonds:	85.0
TPSA:	741.56 ? Topological Polar Surface Area.	H-Bond Acceptor:	48.0
H-Bond Donor:	25.0	Rings:	14.0
Heavy Atoms:	48.0

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:	8.794	Fsp³:	0.892
MCE-18:	319.585 ? 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:	0.843	Fluc inhibitor:	0.337 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.415	Promiscuous compounds:	0.309

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.608	MDCK Permeability:	-4.744
Pgp-inhibitor:	0.0	Pgp-substrate:	0.121
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):	0.999
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:	0.001
Plasma Protein Binding (PPB):	54.934%	Volume Distribution (VD):	-0.262
Fu:	22.052% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.999
HLM stability:	0.022 ? 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):

-2.414

Half-life (T1/2):

6.102

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.657	Drug-induced Liver Injury (DILI):	0.96
AMES Toxicity:	0.999	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.662	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.098	RPMI-8226 Immunitoxicity:	0.797
A549 Cytotoxicity:	0.998	Hek293 Cytotoxicity:	0.749
BCF:	0.242 ? 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:	3.724 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.118 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.677 ? 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
NPO284	Albizia procera	Species	Fabaceae	Eukaryota	Bark	n.a.	n.a.	PMID[30520635]
NPO284	Albizia procera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO284	Albizia procera	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
Ratio	2
Activity	4
Ratio IC50	1

Activity Type	# Activity
Cell line	11
Others	1

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
NPT3851	Cell line	AZ-521 cell line	n.a.	IC50	=	600.0	nM	PMID[30520635]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	600.0	nM	PMID[30520635]
NPT169	Cell line	B16-F10	Mus musculus	Ratio	=	0.77	n.a.	PMID[30520635]
NPT169	Cell line	B16-F10	Mus musculus	Ratio	=	0.79	n.a.	PMID[30520635]
NPT169	Cell line	B16-F10	Mus musculus	Activity	=	103.8	%	PMID[30520635]
NPT169	Cell line	B16-F10	Mus musculus	Activity	=	109.8	%	PMID[30520635]
NPT169	Cell line	B16-F10	Mus musculus	Activity	=	79.6	%	PMID[30520635]
NPT169	Cell line	B16-F10	Mus musculus	Activity	=	86.5	%	PMID[30520635]
NPT134	Cell line	SK-BR-3	Homo sapiens	IC50	=	2600.0	nM	PMID[30520635]
NPT81	Cell line	A549	Homo sapiens	IC50	=	1800.0	nM	PMID[30520635]
NPT1374	Cell line	WI-38	Homo sapiens	IC50	=	4800.0	nM	PMID[30520635]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.7	n.a.	PMID[30520635]

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 NPC488202 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	25951
0.1-0.2	21194
0.2-0.3	1785
0.3-0.4	607
0.4-0.5	254
0.5-0.6	33
0.6-0.7	12
0.7-0.8	0
0.8-0.85	2
0.85-0.9	1
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9521	High Similarity	NPC488203
0.9456	High Similarity	NPC488200
0.8516	High Similarity	NPC488201
0.8311	Intermediate Similarity	NPC220838
0.8101	Intermediate Similarity	NPC488204
0.7881	Intermediate Similarity	NPC45606
0.7692	Intermediate Similarity	NPC222951
0.75	Intermediate Similarity	NPC187497
0.7436	Intermediate Similarity	NPC300655
0.7423	Intermediate Similarity	NPC319719
0.7312	Intermediate Similarity	NPC475444
0.7312	Intermediate Similarity	NPC473679
0.7296	Intermediate Similarity	NPC311178
0.7262	Intermediate Similarity	NPC174336
0.7197	Intermediate Similarity	NPC329878
0.7195	Intermediate Similarity	NPC322904
0.7169	Intermediate Similarity	NPC265699
0.7048	Intermediate Similarity	NPC324933
0.7044	Intermediate Similarity	NPC43589
0.7	Intermediate Similarity	NPC196874
0.6975	Remote Similarity	NPC478559
0.6975	Remote Similarity	NPC478560
0.6962	Remote Similarity	NPC329893
0.6792	Remote Similarity	NPC484830
0.6709	Remote Similarity	NPC475177
0.6626	Remote Similarity	NPC233223
0.6626	Remote Similarity	NPC183816
0.6564	Remote Similarity	NPC484829
0.6529	Remote Similarity	NPC100612
0.6509	Remote Similarity	NPC113620
0.619	Remote Similarity	NPC13989
0.6069	Remote Similarity	NPC482013
0.5988	Remote Similarity	NPC484831
0.5988	Remote Similarity	NPC297950
0.5765	Remote Similarity	NPC472268
0.5754	Remote Similarity	NPC488620
0.5618	Remote Similarity	NPC472269
0.5583	Remote Similarity	NPC70809
0.5556	Remote Similarity	NPC207738
0.5526	Remote Similarity	NPC481079
0.547	Remote Similarity	NPC472270
0.547	Remote Similarity	NPC112492
0.5404	Remote Similarity	NPC57484
0.5361	Remote Similarity	NPC224381
0.5344	Remote Similarity	NPC488513
0.5333	Remote Similarity	NPC488618
0.5329	Remote Similarity	NPC250247
0.5304	Remote Similarity	NPC23020
0.5304	Remote Similarity	NPC488619
0.5244	Remote Similarity	NPC470876
0.52	Remote Similarity	NPC469946
0.5155	Remote Similarity	NPC135904
0.5125	Remote Similarity	NPC123522
0.5091	Remote Similarity	NPC286457
0.509	Remote Similarity	NPC136768
0.509	Remote Similarity	NPC236638
0.509	Remote Similarity	NPC294453
0.509	Remote Similarity	NPC305981
0.506	Remote Similarity	NPC261506
0.506	Remote Similarity	NPC41061
0.506	Remote Similarity	NPC227551
0.506	Remote Similarity	NPC4328
0.5058	Remote Similarity	NPC480422
0.5031	Remote Similarity	NPC470915
0.503	Remote Similarity	NPC43550

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC488202 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8023
0.1-0.2	1103
0.2-0.3	23
0.3-0.4	1
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