NPASS Compound

Natural Product: NPC478727

Natural Product ID	NPC478727
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	WAPREBXTBAPUQK-QGOWITJASA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44583810
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates [CHEMONTID:0000198] Oligosaccharides

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

Chemical Representations

RDKit 2D 208213 0 0 0 0 0 0 0 0999 V2000 21.7981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 -1.7565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5481 -4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -6.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -4.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 -2.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9681 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8672 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1277 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8672 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9681 6.5167 0.0000 C 0 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89 1 0 87 90 1 0 86 91 1 0 85 92 1 0 84 93 1 0 16 94 1 0 21 15 1 0 29 23 1 0 56 50 1 0 67 61 1 0 90 83 1 0 59 27 1 0 1 95 1 0 1 96 1 0 1 97 1 0 2 98 1 0 2 99 1 0 3100 1 0 3101 1 0 4102 1 0 4103 1 0 5104 1 0 5105 1 0 6106 1 0 6107 1 0 7108 1 0 7109 1 0 8110 1 0 8111 1 0 9112 1 0 9113 1 0 10114 1 0 10115 1 0 11116 1 0 11117 1 0 15118 1 1 16119 1 1 17120 1 6 18121 1 1 19122 1 0 19123 1 0 19124 1 0 21125 1 6 23126 1 1 24127 1 6 25128 1 0 25129 1 0 25130 1 0 27131 1 6 28132 1 6 29133 1 6 30134 1 0 34135 1 0 34136 1 0 35137 1 0 35138 1 0 36139 1 0 36140 1 0 37141 1 0 37142 1 0 38143 1 0 38144 1 0 39145 1 0 39146 1 0 40147 1 0 40148 1 0 41149 1 0 41150 1 0 42151 1 0 42152 1 0 43153 1 0 44154 1 0 44155 1 0 45156 1 0 45157 1 0 46158 1 0 46159 1 0 47160 1 0 47161 1 0 48162 1 0 48163 1 0 48164 1 0 50165 1 1 51166 1 6 52167 1 1 53168 1 6 54169 1 1 55170 1 0 55171 1 0 55172 1 0 57173 1 0 58174 1 0 61175 1 6 62176 1 1 63177 1 1 64178 1 6 65179 1 1 66180 1 0 66181 1 0 66182 1 0 71183 1 0 72184 1 0 73185 1 0 73186 1 0 73187 1 0 77188 1 0 78189 1 0 78190 1 0 78191 1 0 79192 1 0 80193 1 0 80194 1 0 80195 1 0 81196 1 0 83197 1 1 84198 1 1 85199 1 6 86200 1 1 87201 1 6 88202 1 0 88203 1 0 89204 1 0 91205 1 0 92206 1 0 93207 1 0 94208 1 0 M END

Standard InCHIKey	WAPREBXTBAPUQK-QGOWITJASA-N
Standard InCHI	InChI=1S/C67H114O27/c1-10-13-15-16-17-18-21-24-28-33-45(71)88-58-53(79)55(92-67-61(94-63-51(77)49(75)48(74)43(35-68)86-63)60(90-62(80)36(4)37(5)69)56(41(9)84-67)87-44(70)30-12-3)40(8)82-65(58)91-54-39(7)83-66-59(52(54)78)89-46(72)34-29-25-22-19-20-23-27-32-42(31-26-14-11-2)85-64-57(93-66)50(76)47(73)38(6)81-64/h12,30,36-43,47-61,63-69,73-79H,10-11,13-29,31-35H2,1-9H3/b30-12+/t36?,37?,38-,39+,40+,41+,42?,43-,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,63-,64+,65+,66-,67+/m1/s1
SMILES	CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@H](C)O[C@H]1O[C@H]1[C@H](C)O[C@H]2[C@@H]([C@@H]1O)OC(=O)CCCCCCCCCC(CCCCC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O)O)O2)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)/C=C/C)OC(=O)C(C)C(C)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1350.75	Volume:	1340.203 ? Van der Waals volume.
Dense:	1.008	LogP:	5.894 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	5.301 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.695 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	30.0	Rigid Bonds:	51.0
TPSA:	379.57 ? Topological Polar Surface Area.	H-Bond Acceptor:	27.0
H-Bond Donor:	9.0	Rings:	6.0
Heavy Atoms:	27.0

MedChem Properties

QED Drug-Likeness Score:	0.024	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.724	Fsp³:	0.91
MCE-18:	127.344 ? 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:	0.998	Fluc inhibitor:	0.004 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.037 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.051 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.49	Promiscuous compounds:	0.043

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.541	MDCK Permeability:	-4.956
Pgp-inhibitor:	0.0	Pgp-substrate:	0.451
PAMPA:	0.949 ? 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):	0.009
20% Bioavailability (F20%):	0.0	30% Bioavailability (F30%):	0.789
50% Bioavailability (F50%):	0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.996
Plasma Protein Binding (PPB):	95.035%	Volume Distribution (VD):	-0.265
Fu:	4.243% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.985

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:	0.341
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.98 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

0.418

Half-life (T1/2):

4.011

ADMET: Toxicity

hERG Blockers:	0.035	hERG Blockers (10um):	0.138
Human Hepatotoxicity (H-HT):	0.367	Drug-induced Liver Injury (DILI):	0.984
AMES Toxicity:	0.109	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.153	Drug-induced Nephrotoxicity:	0.938
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.503
A549 Cytotoxicity:	0.989	Hek293 Cytotoxicity:	0.374
BCF:	0.131 ? 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:	4.242 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.247 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.472 ? 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
NPO496	Ipomoea arborescens	Species	Convolvulaceae	Eukaryota	Roots	n.a.	n.a.	PMID[16792407]
NPO496	Ipomoea arborescens	Species	Convolvulaceae	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
ED50	3

Activity Type	# Activity
Cell line	2
Non-molecular	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
NPT148	Cell line	HCT-15	Homo sapiens	ED50	>	5.0	ug ml-1	PMID[16792407]
NPT382	Cell line	OVCAR-5	Homo sapiens	ED50	=	4.5	ug ml-1	PMID[16792407]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	>	5.0	ug ml-1	PMID[16792407]

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 NPC478727 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	22403
0.1-0.2	23306
0.2-0.3	3673
0.3-0.4	348
0.4-0.5	14
0.5-0.6	70
0.6-0.7	29
0.7-0.8	0
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8736	High Similarity	NPC478728
0.8452	Intermediate Similarity	NPC478725
0.8353	Intermediate Similarity	NPC478723
0.8353	Intermediate Similarity	NPC478724
0.8161	Intermediate Similarity	NPC478726
0.7674	Intermediate Similarity	NPC477332
0.7614	Intermediate Similarity	NPC478722
0.7229	Intermediate Similarity	NPC478729
0.7111	Intermediate Similarity	NPC109887
0.7021	Intermediate Similarity	NPC224953
0.6897	Remote Similarity	NPC477328
0.6897	Remote Similarity	NPC477330
0.6889	Remote Similarity	NPC477331
0.6818	Remote Similarity	NPC477329
0.6737	Remote Similarity	NPC238056
0.6703	Remote Similarity	NPC89843
0.6495	Remote Similarity	NPC184915
0.6429	Remote Similarity	NPC163409
0.6421	Remote Similarity	NPC297768
0.6415	Remote Similarity	NPC290276
0.6364	Remote Similarity	NPC44782
0.6354	Remote Similarity	NPC119583
0.6316	Remote Similarity	NPC146992
0.6316	Remote Similarity	NPC85759
0.6304	Remote Similarity	NPC22742
0.6304	Remote Similarity	NPC477349
0.6304	Remote Similarity	NPC477346
0.6292	Remote Similarity	NPC477350
0.6286	Remote Similarity	NPC28069
0.6286	Remote Similarity	NPC77651
0.6273	Remote Similarity	NPC600940
0.6224	Remote Similarity	NPC169345
0.6224	Remote Similarity	NPC115013
0.6186	Remote Similarity	NPC294748
0.6122	Remote Similarity	NPC483170
0.6105	Remote Similarity	NPC600446
0.6105	Remote Similarity	NPC605013
0.61	Remote Similarity	NPC472200
0.6	Remote Similarity	NPC478734
0.5962	Remote Similarity	NPC475241
0.596	Remote Similarity	NPC238264
0.596	Remote Similarity	NPC477345
0.5938	Remote Similarity	NPC477344
0.5938	Remote Similarity	NPC477326
0.5895	Remote Similarity	NPC604005
0.5895	Remote Similarity	NPC605014
0.5882	Remote Similarity	NPC269318
0.5876	Remote Similarity	NPC478733
0.5859	Remote Similarity	NPC472204
0.5859	Remote Similarity	NPC186992
0.5842	Remote Similarity	NPC183888
0.5842	Remote Similarity	NPC126685
0.5818	Remote Similarity	NPC10883
0.5816	Remote Similarity	NPC479061
0.5789	Remote Similarity	NPC471026
0.5773	Remote Similarity	NPC479059
0.5766	Remote Similarity	NPC610996
0.5758	Remote Similarity	NPC173328
0.5758	Remote Similarity	NPC479060
0.575	Remote Similarity	NPC147032
0.57	Remote Similarity	NPC478730
0.5686	Remote Similarity	NPC479057
0.5657	Remote Similarity	NPC60849
0.5588	Remote Similarity	NPC478732
0.5588	Remote Similarity	NPC478731
0.5588	Remote Similarity	NPC477317
0.5588	Remote Similarity	NPC477318
0.5579	Remote Similarity	NPC281563
0.5577	Remote Similarity	NPC476066
0.5565	Remote Similarity	NPC610997
0.5556	Remote Similarity	NPC471024
0.5543	Remote Similarity	NPC606819
0.5534	Remote Similarity	NPC475270
0.5534	Remote Similarity	NPC475327
0.5526	Remote Similarity	NPC600721
0.5526	Remote Similarity	NPC605872
0.549	Remote Similarity	NPC476087
0.549	Remote Similarity	NPC475667
0.5481	Remote Similarity	NPC475525
0.5481	Remote Similarity	NPC475540
0.5472	Remote Similarity	NPC473605
0.5472	Remote Similarity	NPC475375
0.5455	Remote Similarity	NPC158302
0.5446	Remote Similarity	NPC472205
0.5439	Remote Similarity	NPC471025
0.5385	Remote Similarity	NPC259294
0.5377	Remote Similarity	NPC475164
0.5368	Remote Similarity	NPC146380
0.5347	Remote Similarity	NPC267592
0.5306	Remote Similarity	NPC113745
0.5306	Remote Similarity	NPC477320
0.5306	Remote Similarity	NPC477323
0.5306	Remote Similarity	NPC477325
0.5306	Remote Similarity	NPC609436
0.5294	Remote Similarity	NPC477319
0.5283	Remote Similarity	NPC477347
0.5263	Remote Similarity	NPC611287
0.5243	Remote Similarity	NPC143421
0.5243	Remote Similarity	NPC307400
0.5243	Remote Similarity	NPC27289
0.5238	Remote Similarity	NPC206823
0.5208	Remote Similarity	NPC475425
0.5189	Remote Similarity	NPC123204
0.5152	Remote Similarity	NPC87153
0.5146	Remote Similarity	NPC479058
0.5143	Remote Similarity	NPC290012
0.513	Remote Similarity	NPC10121
0.513	Remote Similarity	NPC198918
0.5086	Remote Similarity	NPC600672

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC478727 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7366
0.1-0.2	1703
0.2-0.3	79
0.3-0.4	2
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