NPASS Compound

Natural Product: NPC169345

Natural Product ID	NPC169345
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Pescaprein Xxx
IUPAC Name	n.a.
Synonyms	Pescaprein XXX
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1773746
PubChem CID	52952634
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 191196 0 0 0 0 0 0 0 0999 V2000 -13.0849 -0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6754 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2658 -1.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8563 -2.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4468 -2.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0372 -3.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6277 -3.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -4.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -4.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 -4.7665 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 4.7181 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -3.2893 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 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C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 8.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 9.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 10.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 11.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 12.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 3.7404 0.0000 O 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 4.9786 -6.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -7.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6382 -8.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -9.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8882 -9.8060 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0 60 74 1 0 14 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 80 82 1 0 79 83 1 0 78 84 1 0 77 85 1 0 19 13 1 0 27 21 1 0 54 48 1 0 65 59 1 0 82 76 1 0 57 25 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 0 2 90 1 0 3 91 1 0 3 92 1 0 4 93 1 0 4 94 1 0 5 95 1 0 5 96 1 0 6 97 1 0 6 98 1 0 7 99 1 0 7100 1 0 8101 1 0 8102 1 0 9103 1 0 9104 1 0 13105 1 6 14106 1 6 15107 1 1 16108 1 6 17109 1 0 17110 1 0 17111 1 0 19112 1 1 21113 1 1 22114 1 6 23115 1 0 23116 1 0 23117 1 0 25118 1 1 26119 1 6 27120 1 6 28121 1 0 32122 1 0 32123 1 0 33124 1 0 33125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 37132 1 0 37133 1 0 38134 1 0 38135 1 0 39136 1 0 39137 1 0 40138 1 0 40139 1 0 41140 1 1 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 46149 1 0 46150 1 0 46151 1 0 48152 1 1 49153 1 6 50154 1 1 51155 1 1 52156 1 1 53157 1 0 53158 1 0 53159 1 0 55160 1 0 56161 1 0 59162 1 1 60163 1 6 61164 1 6 62165 1 1 63166 1 6 64167 1 0 64168 1 0 64169 1 0 66170 1 0 70171 1 1 71172 1 0 71173 1 0 71174 1 0 72175 1 0 72176 1 0 73177 1 0 73178 1 0 73179 1 0 74180 1 0 76181 1 1 77182 1 6 78183 1 6 79184 1 1 80185 1 6 81186 1 0 81187 1 0 81188 1 0 83189 1 0 84190 1 0 85191 1 0 M END

Standard InCHIKey	FOEGAVYCKSBQPD-MRVDFAPOSA-N
Standard InCHI	InChI=1S/C61H106O24/c1-10-13-15-16-18-22-27-31-40(63)80-55-54(85-57-46(69)44(67)41(64)33(5)73-57)50(83-58-48(71)51(43(66)35(7)74-58)81-56(72)32(4)12-3)37(9)77-61(55)82-49-36(8)76-60-53(47(49)70)79-39(62)30-26-23-20-17-19-21-25-29-38(28-24-14-11-2)78-59-52(84-60)45(68)42(65)34(6)75-59/h32-38,41-55,57-61,64-71H,10-31H2,1-9H3/t32-,33-,34+,35-,36-,37-,38-,41-,42-,43-,44+,45-,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,57-,58-,59-,60-,61-/m0/s1
SMILES	CCCCCCCCCC(=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)CCCCCCCCC[C@H](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)O)OC(=O)[C@@H](C)CC)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1222.71	Volume:	1215.329 ? Van der Waals volume.
Dense:	1.006	LogP:	4.459 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.264 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.229 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	24.0	Rigid Bonds:	49.0
TPSA:	333.04 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	8.0	Rings:	6.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.042	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.328	Fsp³:	0.951
MCE-18:	124.235 ? 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:	0.333 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.554	Promiscuous compounds:	0.062

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.603	MDCK Permeability:	-5.048
Pgp-inhibitor:	0.0	Pgp-substrate:	0.993
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):	0.001
20% Bioavailability (F20%):	0.006	30% Bioavailability (F30%):	0.097
50% Bioavailability (F50%):	0.931

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.997
Plasma Protein Binding (PPB):	92.348%	Volume Distribution (VD):	-0.013
Fu:	5.287% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.868
OATP1B3 inhibitor:	0.998	BCRP inhibitor:	0.0
BSEP inhibitor:	0.235

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:	0.002
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.984 ? 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):

0.523

Half-life (T1/2):

3.073

ADMET: Toxicity

hERG Blockers:	0.04	hERG Blockers (10um):	0.29
Human Hepatotoxicity (H-HT):	0.332	Drug-induced Liver Injury (DILI):	0.974
AMES Toxicity:	0.555	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.001	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.615	Drug-induced Nephrotoxicity:	0.942
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.666
A549 Cytotoxicity:	0.998	Hek293 Cytotoxicity:	0.428
BCF:	0.805 ? 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:	4.369 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.938 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.788 ? 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
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15730248]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	Leaves	Khon Kaen, Thailand	2002-APR	PMID[15921434]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19061389]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	ground entire plants	Hainan Province, China	2004-APR	PMID[19061389]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[21338052]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31017778]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23352	Ipomoea pes-caprae	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
Ratio IC50	1

Activity Type	# Activity
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
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.3	n.a.	PMID[21338052]

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 NPC169345 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	22745
0.1-0.2	23930
0.2-0.3	2901
0.3-0.4	153
0.4-0.5	11
0.5-0.6	31
0.6-0.7	64
0.7-0.8	0
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8846	High Similarity	NPC89843
0.8537	High Similarity	NPC119583
0.8434	Intermediate Similarity	NPC483170
0.8333	Intermediate Similarity	NPC115013
0.7816	Intermediate Similarity	NPC184915
0.7816	Intermediate Similarity	NPC224953
0.7701	Intermediate Similarity	NPC477317
0.7701	Intermediate Similarity	NPC477318
0.764	Intermediate Similarity	NPC44782
0.7528	Intermediate Similarity	NPC163409
0.7471	Intermediate Similarity	NPC307400
0.7471	Intermediate Similarity	NPC27289
0.7356	Intermediate Similarity	NPC477319
0.7326	Intermediate Similarity	NPC109887
0.7273	Intermediate Similarity	NPC143421
0.7262	Intermediate Similarity	NPC22742
0.7262	Intermediate Similarity	NPC477346
0.7245	Intermediate Similarity	NPC10883
0.7143	Intermediate Similarity	NPC123204
0.7111	Intermediate Similarity	NPC290012
0.7093	Intermediate Similarity	NPC477331
0.7045	Intermediate Similarity	NPC146992
0.7045	Intermediate Similarity	NPC85759
0.6957	Remote Similarity	NPC472200
0.6889	Remote Similarity	NPC472204
0.6889	Remote Similarity	NPC294748
0.686	Remote Similarity	NPC113745
0.686	Remote Similarity	NPC477320
0.686	Remote Similarity	NPC477323
0.686	Remote Similarity	NPC477325
0.686	Remote Similarity	NPC609436
0.6854	Remote Similarity	NPC267592
0.6848	Remote Similarity	NPC183888
0.6848	Remote Similarity	NPC259294
0.6824	Remote Similarity	NPC281563
0.6818	Remote Similarity	NPC477344
0.6786	Remote Similarity	NPC146380
0.6778	Remote Similarity	NPC173328
0.6739	Remote Similarity	NPC238056
0.6733	Remote Similarity	NPC290276
0.6705	Remote Similarity	NPC478734
0.6702	Remote Similarity	NPC269318
0.6667	Remote Similarity	NPC472352
0.6667	Remote Similarity	NPC126685
0.6667	Remote Similarity	NPC477350
0.663	Remote Similarity	NPC478726
0.6629	Remote Similarity	NPC158302
0.6627	Remote Similarity	NPC478729
0.6569	Remote Similarity	NPC10121
0.6569	Remote Similarity	NPC198918
0.6556	Remote Similarity	NPC478733
0.6522	Remote Similarity	NPC186992
0.6489	Remote Similarity	NPC479057
0.6444	Remote Similarity	NPC600446
0.6444	Remote Similarity	NPC605013
0.6437	Remote Similarity	NPC477329
0.6429	Remote Similarity	NPC606819
0.6413	Remote Similarity	NPC297768
0.6404	Remote Similarity	NPC604005
0.6404	Remote Similarity	NPC605014
0.6333	Remote Similarity	NPC477332
0.6322	Remote Similarity	NPC477328
0.6322	Remote Similarity	NPC477330
0.6304	Remote Similarity	NPC478722
0.6289	Remote Similarity	NPC478728
0.6277	Remote Similarity	NPC238264
0.6277	Remote Similarity	NPC476087
0.6277	Remote Similarity	NPC475667
0.6277	Remote Similarity	NPC477345
0.6275	Remote Similarity	NPC28069
0.6275	Remote Similarity	NPC77651
0.6264	Remote Similarity	NPC477326
0.625	Remote Similarity	NPC611287
0.6237	Remote Similarity	NPC478724
0.6224	Remote Similarity	NPC478727
0.6211	Remote Similarity	NPC478732
0.6176	Remote Similarity	NPC35338
0.6176	Remote Similarity	NPC204214
0.6176	Remote Similarity	NPC92283
0.6146	Remote Similarity	NPC475270
0.6146	Remote Similarity	NPC475327
0.6129	Remote Similarity	NPC478725
0.6111	Remote Similarity	NPC477349
0.61	Remote Similarity	NPC475241
0.6064	Remote Similarity	NPC478723
0.6019	Remote Similarity	NPC63404
0.6	Remote Similarity	NPC147032
0.596	Remote Similarity	NPC475164
0.5909	Remote Similarity	NPC471026
0.5895	Remote Similarity	NPC472205
0.5888	Remote Similarity	NPC600672
0.5876	Remote Similarity	NPC478731
0.5818	Remote Similarity	NPC600940
0.5804	Remote Similarity	NPC471024
0.5769	Remote Similarity	NPC124878
0.5769	Remote Similarity	NPC231888
0.5745	Remote Similarity	NPC479059
0.5743	Remote Similarity	NPC473605
0.5743	Remote Similarity	NPC475375
0.567	Remote Similarity	NPC478730
0.5625	Remote Similarity	NPC479061
0.5567	Remote Similarity	NPC479060
0.5464	Remote Similarity	NPC60849
0.5455	Remote Similarity	NPC610996
0.5446	Remote Similarity	NPC475525
0.5446	Remote Similarity	NPC475540
0.5408	Remote Similarity	NPC44682
0.5405	Remote Similarity	NPC471025
0.5392	Remote Similarity	NPC476066
0.5263	Remote Similarity	NPC87153
0.5263	Remote Similarity	NPC610997
0.5253	Remote Similarity	NPC479058
0.5248	Remote Similarity	NPC162925
0.5221	Remote Similarity	NPC600721
0.5221	Remote Similarity	NPC605872
0.5161	Remote Similarity	NPC475425
0.5096	Remote Similarity	NPC477347
0.5094	Remote Similarity	NPC477348

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC169345 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7341
0.1-0.2	1729
0.2-0.3	79
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