NPASS Compound

Natural Product: NPC475425

Natural Product ID	NPC475425
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Tricolorin J
IUPAC Name	n.a.
Synonyms	Tricolorin J
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL505421
PubChem CID	44575283
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0003918] Saccharolipids

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

Chemical Representations

RDKit 3D 218224 0 0 0 0 0 0 0 0999 V2000 -10.7388 6.5347 -2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0082 6.1934 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0935 5.9793 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5650 5.6328 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7503 4.3964 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4163 3.1308 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6072 2.7614 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1503 1.3973 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4002 1.0524 1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9582 -0.2832 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9911 -1.3599 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4774 -2.7536 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4976 -3.7848 1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1157 -3.6427 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9833 -3.6941 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5489 -3.5257 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2574 -3.4534 -1.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5227 -3.4451 0.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1539 -3.2857 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6900 -4.5390 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5610 -5.7114 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3092 -5.2267 1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 -4.1019 1.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3284 -3.0124 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4834 -1.9136 1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0885 -0.7056 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6713 -0.1713 2.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9969 1.1842 2.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 1.1475 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 1.1420 0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0274 0.3007 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1884 1.0971 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0539 0.6646 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4226 0.7052 -2.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4496 1.0143 -3.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1940 2.2739 -2.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0877 2.6050 -1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2946 1.5212 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4851 2.1047 0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6644 2.1737 -3.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2963 -0.0749 -3.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4259 1.6591 -2.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 2.4610 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 2.4536 0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 1.5456 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 0.7155 0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 1.5838 -1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 0.9800 -1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 1.6148 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 1.7676 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 2.4523 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0192 1.6258 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 0.2864 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 -0.6088 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3053 -0.9061 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -1.8120 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 -3.1194 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 -4.1180 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0113 -5.3655 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 -6.4397 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3897 -5.8515 1.0812 C 0 0 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1 0 19129 1 0 20130 1 0 21131 1 0 22132 1 0 24133 1 0 26134 1 0 27135 1 0 28136 1 0 29137 1 0 31138 1 0 33139 1 0 34140 1 0 35141 1 0 36142 1 0 38143 1 0 40144 1 0 40145 1 0 40146 1 0 41147 1 0 42148 1 0 43149 1 0 43150 1 0 47151 1 0 47152 1 0 48153 1 0 48154 1 0 49155 1 0 49156 1 0 50157 1 0 50158 1 0 51159 1 0 51160 1 0 52161 1 0 52162 1 0 53163 1 0 53164 1 0 54165 1 0 54166 1 0 55167 1 0 55168 1 0 56169 1 0 57170 1 0 57171 1 0 58172 1 0 58173 1 0 59174 1 0 59175 1 0 60176 1 0 60177 1 0 61178 1 0 61179 1 0 61180 1 0 63181 1 0 64182 1 0 65183 1 0 66184 1 0 67185 1 0 69186 1 0 69187 1 0 69188 1 0 70189 1 0 71190 1 0 73191 1 0 74192 1 0 75193 1 0 76194 1 0 77195 1 0 79196 1 0 79197 1 0 80198 1 0 81199 1 0 82200 1 0 84201 1 0 85202 1 0 86203 1 0 87204 1 0 88205 1 0 90206 1 0 90207 1 0 90208 1 0 91209 1 0 92210 1 0 93211 1 0 94212 1 0 95213 1 0 96214 1 0 96215 1 0 96216 1 0 97217 1 0 98218 1 0 M END

Standard InCHIKey	QWUWLJGWZIRUIL-XAQZKAGSSA-N
Standard InCHI	InChI=1S/C68H120O30/c1-7-9-21-27-39(90-64-59(53(80)47(74)36(4)87-64)97-67-61(55(82)49(76)41(33-69)92-67)95-63-57(84)51(78)45(72)35(3)86-63)29-23-17-13-11-15-19-25-31-43(70)85-34-42-50(77)56(83)62-68(93-42)98-60-54(81)48(75)37(5)88-65(60)91-40(28-22-10-8-2)30-24-18-14-12-16-20-26-32-44(71)94-58-52(79)46(73)38(6)89-66(58)96-62/h35-42,45-69,72-84H,7-34H2,1-6H3/t35-,36-,37-,38-,39-,40+,41-,42-,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+/m1/s1
SMILES	CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)COC(=O)CCCCCCCCCC(CCCCC)OC5C(C(C(C(O5)C)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)O)C)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1416.79	Volume:	1383.222 ? Van der Waals volume.
Dense:	1.024	LogP:	2.401 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.511 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.494 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	28.0	Rigid Bonds:	56.0
TPSA:	446.58 ? Topological Polar Surface Area.	H-Bond Acceptor:	30.0
H-Bond Donor:	14.0	Rings:	7.0
Heavy Atoms:	30.0

MedChem Properties

QED Drug-Likeness Score:	0.04	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.867	Fsp³:	0.971
MCE-18:	142.836 ? 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:	0.363	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.033 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.541	Promiscuous compounds:	0.001

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.913	MDCK Permeability:	-4.87
Pgp-inhibitor:	0.0	Pgp-substrate:	0.999
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%):	0.998	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	1.0
Plasma Protein Binding (PPB):	75.92%	Volume Distribution (VD):	-0.249
Fu:	9.729% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.006
BSEP inhibitor:	0.018

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:	0.06
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.768
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):

-0.039

Half-life (T1/2):

4.712

ADMET: Toxicity

hERG Blockers:	0.092	hERG Blockers (10um):	0.584
Human Hepatotoxicity (H-HT):	0.351	Drug-induced Liver Injury (DILI):	0.924
AMES Toxicity:	0.077	Rat Oral Acute Toxicity:	0.029
Maximum Recommended Daily Dose:	0.107	Skin Sensitization:	0.852
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.019	Ototoxicity:	1.0
Hematotoxicity:	0.002	Drug-induced Nephrotoxicity:	0.043
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.399
A549 Cytotoxicity:	0.377	Hek293 Cytotoxicity:	0.782
BCF:	0.381 ? 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:	4.599 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.391 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.924 ? 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
NPO24622	Ipomoea tricolor	Species	Convolvulaceae	Eukaryota	crude resin	Mexican	n.a.	DOI[10.1016/S0040-4020(97)00607-8]
NPO24622	Ipomoea tricolor	Species	Convolvulaceae	Eukaryota	crude resin	Mexican	n.a.	PMID[16562846]
NPO24622	Ipomoea tricolor	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8496705]
NPO24622	Ipomoea tricolor	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24622	Ipomoea tricolor	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24622	Ipomoea tricolor	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24622	Ipomoea tricolor	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
MIC	4

Activity Type	# Activity
Organism	4

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
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	256.0	ug.mL-1	PMID[21899267]

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 NPC475425 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	22380
0.1-0.2	22714
0.2-0.3	3911
0.3-0.4	683
0.4-0.5	73
0.5-0.6	73
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	0

Similarity Score	Similarity Level	Natural Product ID
0.7188	Intermediate Similarity	NPC206823
0.6933	Remote Similarity	NPC477350
0.6892	Remote Similarity	NPC478729
0.6875	Remote Similarity	NPC158302
0.6667	Remote Similarity	NPC477329
0.6538	Remote Similarity	NPC477328
0.6538	Remote Similarity	NPC477330
0.65	Remote Similarity	NPC22742
0.65	Remote Similarity	NPC477349
0.65	Remote Similarity	NPC477346
0.6429	Remote Similarity	NPC173328
0.6353	Remote Similarity	NPC186992
0.622	Remote Similarity	NPC604005
0.622	Remote Similarity	NPC605014
0.6216	Remote Similarity	NPC479056
0.6145	Remote Similarity	NPC477331
0.6145	Remote Similarity	NPC477332
0.6071	Remote Similarity	NPC600446
0.6071	Remote Similarity	NPC605013
0.6056	Remote Similarity	NPC163812
0.6047	Remote Similarity	NPC44682
0.5915	Remote Similarity	NPC250619
0.5882	Remote Similarity	NPC216883
0.5862	Remote Similarity	NPC476781
0.5824	Remote Similarity	NPC269318
0.5814	Remote Similarity	NPC109887
0.5802	Remote Similarity	NPC146380
0.5795	Remote Similarity	NPC472204
0.5747	Remote Similarity	NPC146992
0.5747	Remote Similarity	NPC85759
0.5728	Remote Similarity	NPC472352
0.5698	Remote Similarity	NPC477326
0.5663	Remote Similarity	NPC281563
0.5652	Remote Similarity	NPC241265
0.5618	Remote Similarity	NPC294748
0.5604	Remote Similarity	NPC184915
0.5581	Remote Similarity	NPC89843
0.5568	Remote Similarity	NPC478722
0.5568	Remote Similarity	NPC60849
0.5529	Remote Similarity	NPC113745
0.5529	Remote Similarity	NPC477320
0.5529	Remote Similarity	NPC477323
0.5529	Remote Similarity	NPC477325
0.5529	Remote Similarity	NPC609436
0.5507	Remote Similarity	NPC76881
0.5495	Remote Similarity	NPC238056
0.5484	Remote Similarity	NPC44782
0.5444	Remote Similarity	NPC478730
0.5435	Remote Similarity	NPC224953
0.5435	Remote Similarity	NPC259294
0.5402	Remote Similarity	NPC478734
0.5385	Remote Similarity	NPC476087
0.5385	Remote Similarity	NPC475667
0.5341	Remote Similarity	NPC477344
0.5333	Remote Similarity	NPC479058
0.5333	Remote Similarity	NPC472205
0.5333	Remote Similarity	NPC478724
0.5326	Remote Similarity	NPC478732
0.5326	Remote Similarity	NPC478731
0.5281	Remote Similarity	NPC478733
0.5278	Remote Similarity	NPC488690
0.5275	Remote Similarity	NPC119583
0.5269	Remote Similarity	NPC183888
0.5269	Remote Similarity	NPC475270
0.5269	Remote Similarity	NPC126685
0.5269	Remote Similarity	NPC475327
0.5263	Remote Similarity	NPC478728
0.5263	Remote Similarity	NPC476783
0.5256	Remote Similarity	NPC609083
0.5222	Remote Similarity	NPC267592
0.5222	Remote Similarity	NPC478725
0.5217	Remote Similarity	NPC483170
0.5213	Remote Similarity	NPC475525
0.5213	Remote Similarity	NPC475540
0.5208	Remote Similarity	NPC478727
0.5165	Remote Similarity	NPC297768
0.5165	Remote Similarity	NPC478723
0.5165	Remote Similarity	NPC477319
0.5161	Remote Similarity	NPC169345
0.5161	Remote Similarity	NPC115013
0.5158	Remote Similarity	NPC476066
0.5139	Remote Similarity	NPC285003
0.5125	Remote Similarity	NPC156089
0.5109	Remote Similarity	NPC143421
0.5109	Remote Similarity	NPC307400
0.5109	Remote Similarity	NPC27289
0.5104	Remote Similarity	NPC475164
0.506	Remote Similarity	NPC606819
0.5054	Remote Similarity	NPC238264
0.5054	Remote Similarity	NPC478726
0.5054	Remote Similarity	NPC477345
0.5052	Remote Similarity	NPC473605
0.5052	Remote Similarity	NPC475375
0.5052	Remote Similarity	NPC476782

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475425 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7099
0.1-0.2	1947
0.2-0.3	95
0.3-0.4	8
0.4-0.5	1
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