NPASS Compound

Natural Product: NPC115219

Natural Product ID	NPC115219
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	NWWQLXKEDLLKBI-JXJHENQESA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	10866203
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

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 223234 0 0 0 0 0 0 0 0999 V2000 2.0788 2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 -3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 -4.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 -3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 -4.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 -5.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -7.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -8.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 -7.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 -9.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -10.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -9.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -9.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 -11.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 -12.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -8.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 -7.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 -6.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 -5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -4.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 -11.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -12.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 -13.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 -14.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 -15.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 -15.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -13.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 -16.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 -16.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 -18.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -19.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5967 -18.6509 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0 -8.5107 1.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3539 0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8502 0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6890 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0315 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5351 -2.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1648 -3.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 -3.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6963 -1.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8747 -3.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0882 -4.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0092 -5.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3721 -7.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8140 -7.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8930 -6.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2633 -5.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5301 -5.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0275 -8.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2153 -8.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6389 -6.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9025 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4 1 0 104 76 1 0 72 7 1 0 90 83 1 0 98 92 1 0 28 10 1 0 36 31 1 0 45 38 1 0 54 47 1 0 68 62 1 0 28 15 1 0 25 16 1 0 1108 1 0 1109 1 0 3110 1 0 3111 1 0 3112 1 0 4113 1 6 5114 1 0 5115 1 0 6116 1 0 6117 1 0 8118 1 0 8119 1 0 9120 1 0 9121 1 0 11122 1 0 11123 1 0 11124 1 0 12125 1 6 13126 1 0 13127 1 0 14128 1 0 14129 1 0 15130 1 1 17131 1 0 17132 1 0 17133 1 0 18134 1 0 18135 1 0 19136 1 0 19137 1 0 20138 1 1 22139 1 0 22140 1 0 22141 1 0 23142 1 0 23143 1 0 24144 1 0 25145 1 1 26146 1 0 26147 1 0 27148 1 0 27149 1 0 29150 1 0 29151 1 0 29152 1 0 31153 1 1 32154 1 6 33155 1 1 34156 1 1 35157 1 0 35158 1 0 38159 1 1 39160 1 6 40161 1 1 41162 1 6 42163 1 1 43164 1 0 43165 1 0 44166 1 0 47167 1 1 48168 1 6 49169 1 1 50170 1 6 51171 1 1 52172 1 0 52173 1 0 53174 1 0 55175 1 0 56176 1 0 57177 1 0 58178 1 0 59179 1 0 60180 1 0 62181 1 1 63182 1 6 64183 1 6 65184 1 1 66185 1 6 67186 1 0 67187 1 0 67188 1 0 69189 1 0 70190 1 0 71191 1 0 72192 1 1 76193 1 1 77194 1 6 78195 1 1 79196 1 6 80197 1 1 81198 1 0 81199 1 0 83200 1 1 84201 1 6 85202 1 1 86203 1 6 87204 1 1 88205 1 0 88206 1 0 89207 1 0 92208 1 6 93209 1 1 94210 1 1 95211 1 6 96212 1 1 97213 1 0 97214 1 0 97215 1 0 99216 1 0 100217 1 0 101218 1 0 102219 1 0 103220 1 0 105221 1 0 106222 1 0 107223 1 0 M END

Standard InCHIKey	NWWQLXKEDLLKBI-JXJHENQESA-N
Standard InCHI	InChI=1S/C71H116O36/c1-25(2)28-11-16-71(66(93)107-64-53(90)47(84)42(79)33(101-64)22-94-59-54(91)48(85)56(31(20-73)99-59)104-60-50(87)44(81)39(76)26(3)96-60)18-17-69(7)29(38(28)71)9-10-36-67(5)14-13-37(68(6,24-75)35(67)12-15-70(36,69)8)103-65-58(106-61-51(88)45(82)40(77)27(4)97-61)43(80)34(23-95-65)102-62-55(92)49(86)57(32(21-74)100-62)105-63-52(89)46(83)41(78)30(19-72)98-63/h26-65,72-92H,1,9-24H2,2-8H3/t26-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,42+,43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,67-,68-,69+,70+,71-/m0/s1
SMILES	C=C(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H]([C@@](C)(CO)[C@@H]5CC[C@@]34C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)[C@@H]12)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O)O)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1544.72	Volume:	1445.069 ? Van der Waals volume.
Dense:	1.069	LogP:	-1.09 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-0.117 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.009 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	21.0	Rigid Bonds:	69.0
TPSA:	571.12 ? Topological Polar Surface Area.	H-Bond Acceptor:	36.0
H-Bond Donor:	21.0	Rings:	12.0
Heavy Atoms:	36.0

MedChem Properties

QED Drug-Likeness Score:	0.031	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.415	Fsp³:	0.958
MCE-18:	260.935 ? 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:	0.705	Fluc inhibitor:	0.007 ? 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:	0.44	Promiscuous compounds:	0.079

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.436	MDCK Permeability:	-4.789
Pgp-inhibitor:	0.0	Pgp-substrate:	0.981
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):	0.987
20% Bioavailability (F20%):	0.128	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.025
Plasma Protein Binding (PPB):	56.043%	Volume Distribution (VD):	-0.197
Fu:	21.248% ? 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:	0.123
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):

-1.846

Half-life (T1/2):

5.535

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.598	Drug-induced Liver Injury (DILI):	0.984
AMES Toxicity:	0.998	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.001	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.65	Drug-induced Nephrotoxicity:	0.998
Genotoxicity:	0.014	RPMI-8226 Immunitoxicity:	0.442
A549 Cytotoxicity:	0.963	Hek293 Cytotoxicity:	0.329
BCF:	1.081 ? 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:	3.401 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.785 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.751 ? 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
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	roots	n.a.	n.a.	PMID[10514313]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[10514313]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	roots	n.a.	n.a.	PMID[11575962]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	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

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

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 NPC115219 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	24105
0.1-0.2	21782
0.2-0.3	2594
0.3-0.4	1143
0.4-0.5	165
0.5-0.6	51
0.6-0.7	17
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
0.6852	Remote Similarity	NPC287269
0.6667	Remote Similarity	NPC146563
0.6639	Remote Similarity	NPC65105
0.6607	Remote Similarity	NPC469821
0.6455	Remote Similarity	NPC240734
0.6422	Remote Similarity	NPC1876
0.6348	Remote Similarity	NPC469823
0.625	Remote Similarity	NPC137414
0.62	Remote Similarity	NPC473844
0.6111	Remote Similarity	NPC43550
0.6087	Remote Similarity	NPC470478
0.6083	Remote Similarity	NPC76972
0.6083	Remote Similarity	NPC469782
0.6083	Remote Similarity	NPC204414
0.6063	Remote Similarity	NPC136768
0.6016	Remote Similarity	NPC298034
0.6016	Remote Similarity	NPC71065
0.5965	Remote Similarity	NPC204392
0.5965	Remote Similarity	NPC54395
0.5948	Remote Similarity	NPC469822
0.5887	Remote Similarity	NPC100639
0.5878	Remote Similarity	NPC250247
0.5862	Remote Similarity	NPC469825
0.5856	Remote Similarity	NPC11035
0.5806	Remote Similarity	NPC135904
0.5763	Remote Similarity	NPC469826
0.5726	Remote Similarity	NPC148417
0.5692	Remote Similarity	NPC202828
0.5692	Remote Similarity	NPC119592
0.5667	Remote Similarity	NPC469827
0.562	Remote Similarity	NPC241909
0.56	Remote Similarity	NPC165204
0.5573	Remote Similarity	NPC305981
0.5565	Remote Similarity	NPC60557
0.5565	Remote Similarity	NPC67857
0.5556	Remote Similarity	NPC155410
0.5556	Remote Similarity	NPC309714
0.553	Remote Similarity	NPC261506
0.553	Remote Similarity	NPC4328
0.5496	Remote Similarity	NPC293330
0.5492	Remote Similarity	NPC469820
0.5462	Remote Similarity	NPC110633
0.5446	Remote Similarity	NPC51947
0.5424	Remote Similarity	NPC469824
0.542	Remote Similarity	NPC41061
0.542	Remote Similarity	NPC227551
0.542	Remote Similarity	NPC258617
0.5397	Remote Similarity	NPC192600
0.5378	Remote Similarity	NPC101744
0.5278	Remote Similarity	NPC94919
0.5224	Remote Similarity	NPC236638
0.5224	Remote Similarity	NPC294453
0.5175	Remote Similarity	NPC470543
0.5154	Remote Similarity	NPC475160
0.5154	Remote Similarity	NPC473714
0.5152	Remote Similarity	NPC476068
0.5149	Remote Similarity	NPC471385
0.514	Remote Similarity	NPC240125
0.5124	Remote Similarity	NPC102439
0.5122	Remote Similarity	NPC134835
0.512	Remote Similarity	NPC295823
0.512	Remote Similarity	NPC174720
0.512	Remote Similarity	NPC475467
0.5109	Remote Similarity	NPC220160
0.5082	Remote Similarity	NPC139044
0.5082	Remote Similarity	NPC91838
0.5079	Remote Similarity	NPC473826
0.5041	Remote Similarity	NPC104071

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC115219 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7500
0.1-0.2	1582
0.2-0.3	61
0.3-0.4	7
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