NPASS Compound

Natural Product: NPC250247

Natural Product ID	NPC250247
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	3-O-Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Rhamnopyranosyl-(1->2)-[Beta-D-Glucopyranosyl-(1->4)]-Alpha-L-Arabinopyranosyl Oleanolic Acid 28-O-Alpha-L-Rhamnopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranosyl Ester
IUPAC Name	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2430034
PubChem CID	72189539
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

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21125 1 1 22126 1 6 23127 1 1 24128 1 6 25129 1 1 31130 1 0 31131 1 0 32132 1 0 32133 1 0 34134 1 0 34135 1 0 34136 1 0 35137 1 0 35138 1 0 35139 1 0 36140 1 0 36141 1 0 37142 1 1 39143 1 0 40144 1 0 40145 1 0 41146 1 6 43147 1 0 43148 1 0 43149 1 0 44150 1 0 44151 1 0 45152 1 0 45153 1 0 46154 1 6 48155 1 0 48156 1 0 48157 1 0 49158 1 0 49159 1 0 49160 1 0 50161 1 6 51162 1 0 51163 1 0 52164 1 0 52165 1 0 54166 1 0 54167 1 0 54168 1 0 56169 1 0 56170 1 0 56171 1 0 57172 1 0 57173 1 0 58174 1 0 58175 1 0 60176 1 6 61177 1 1 62178 1 6 63179 1 6 64180 1 0 64181 1 0 67182 1 6 68183 1 1 69184 1 6 70185 1 1 71186 1 6 72187 1 0 72188 1 0 73189 1 0 75190 1 0 76191 1 0 77192 1 0 78193 1 0 80194 1 6 81195 1 1 82196 1 1 83197 1 6 84198 1 1 85199 1 0 85200 1 0 85201 1 0 87202 1 0 89203 1 6 90204 1 1 91205 1 6 92206 1 1 93207 1 0 93208 1 0 95209 1 0 96210 1 0 97211 1 0 98212 1 0 99213 1 0 100214 1 0 101215 1 0 102216 1 0 103217 1 0 104218 1 0 M END

Standard InCHIKey	ZPSFHHIZWMURAT-GSDJGKHLSA-N
Standard InCHI	InChI=1S/C70H114O34/c1-26-38(74)44(80)49(85)59(94-26)101-54-32(22-72)97-57(52(88)47(54)83)92-24-33-42(78)46(82)51(87)61(98-33)104-64(90)70-18-16-65(3,4)20-29(70)28-10-11-36-67(7)14-13-37(66(5,6)35(67)12-15-69(36,9)68(28,8)17-19-70)100-63-56(43(79)34(25-93-63)99-60-50(86)45(81)41(77)31(21-71)96-60)103-62-53(89)55(39(75)27(2)95-62)102-58-48(84)40(76)30(73)23-91-58/h10,26-27,29-63,71-89H,11-25H2,1-9H3/t26-,27-,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-,67-,68+,69+,70-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1498.72	Volume:	1410.193 ? Van der Waals volume.
Dense:	1.063	LogP:	0.339 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.013 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.047 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	18.0	Rigid Bonds:	69.0
TPSA:	530.66 ? Topological Polar Surface Area.	H-Bond Acceptor:	34.0
H-Bond Donor:	19.0	Rings:	12.0
Heavy Atoms:	34.0

MedChem Properties

QED Drug-Likeness Score:	0.037	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.76	Fsp³:	0.957
MCE-18:	260.672 ? 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:	0.734	Fluc inhibitor:	0.019 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.005 ? 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:	0.439	Promiscuous compounds:	0.069

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.297	MDCK Permeability:	-5.029
Pgp-inhibitor:	0.0	Pgp-substrate:	0.965
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%):	0.888	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.0
Plasma Protein Binding (PPB):	53.929%	Volume Distribution (VD):	-0.25
Fu:	22.182% ? 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:	0.294
HLM stability:	0.104 ? 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):

-1.705

Half-life (T1/2):

5.362

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.72	Drug-induced Liver Injury (DILI):	0.996
AMES Toxicity:	0.995	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:	0.635	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.064	RPMI-8226 Immunitoxicity:	0.628
A549 Cytotoxicity:	0.97	Hek293 Cytotoxicity:	0.286
BCF:	1.276 ? 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:	3.539 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.013 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.026 ? 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
NPO32682	anemone taipaiensis	Species	Ranunculaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[23992864]
NPO32682	anemone taipaiensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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

Activity Type	# Activity
Cell line	4
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
NPT165	Cell line	HeLa	Homo sapiens	IC50	>	80000.0	nM	PMID[11430018]
NPT81	Cell line	A549	Homo sapiens	IC50	>	80000.0	nM	DrugMatrix in vivo data: Pathology
NPT116	Cell line	HL-60	Homo sapiens	IC50	>	80000.0	nM	PMID[26063305]
NPT65	Cell line	HepG2	Homo sapiens	IC50	>	80000.0	nM	DOI[10.6019/CHEMBL1201861]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	17350.0	nM	PMID[23992864]

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 NPC250247 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	26004
0.1-0.2	20121
0.2-0.3	2460
0.3-0.4	643
0.4-0.5	351
0.5-0.6	87
0.6-0.7	62
0.7-0.8	0
0.8-0.85	17
0.85-0.9	7
0.9-0.95	5
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9558	High Similarity	NPC43550
0.9138	High Similarity	NPC236638
0.9138	High Similarity	NPC294453
0.9138	High Similarity	NPC305981
0.906	High Similarity	NPC261506
0.906	High Similarity	NPC4328
0.8966	High Similarity	NPC41061
0.8966	High Similarity	NPC227551
0.8889	High Similarity	NPC65105
0.887	High Similarity	NPC481080
0.8814	High Similarity	NPC136768
0.85	High Similarity	NPC202828
0.85	High Similarity	NPC119592
0.8448	Intermediate Similarity	NPC135904
0.8448	Intermediate Similarity	NPC123199
0.843	Intermediate Similarity	NPC298034
0.843	Intermediate Similarity	NPC71065
0.8276	Intermediate Similarity	NPC79643
0.819	Intermediate Similarity	NPC60557
0.819	Intermediate Similarity	NPC67857
0.8158	Intermediate Similarity	NPC295823
0.8158	Intermediate Similarity	NPC174720
0.8158	Intermediate Similarity	NPC475467
0.8151	Intermediate Similarity	NPC488560
0.8099	Intermediate Similarity	NPC110633
0.8067	Intermediate Similarity	NPC475160
0.8067	Intermediate Similarity	NPC473714
0.8049	Intermediate Similarity	NPC481081
0.8017	Intermediate Similarity	NPC476068
0.8	Intermediate Similarity	NPC220160
0.7931	Intermediate Similarity	NPC481078
0.7881	Intermediate Similarity	NPC475287
0.768	Intermediate Similarity	NPC293330
0.76	Intermediate Similarity	NPC258617
0.7583	Intermediate Similarity	NPC76972
0.7583	Intermediate Similarity	NPC469782
0.7583	Intermediate Similarity	NPC204414
0.7542	Intermediate Similarity	NPC241909
0.7414	Intermediate Similarity	NPC63159
0.7311	Intermediate Similarity	NPC481079
0.7302	Intermediate Similarity	NPC57484
0.7177	Intermediate Similarity	NPC165204
0.7155	Intermediate Similarity	NPC112352
0.7143	Intermediate Similarity	NPC481323
0.7143	Intermediate Similarity	NPC469778
0.7103	Intermediate Similarity	NPC469776
0.7075	Intermediate Similarity	NPC32723
0.7063	Intermediate Similarity	NPC100639
0.7045	Intermediate Similarity	NPC224381
0.7039	Intermediate Similarity	NPC295941
0.697	Remote Similarity	NPC70809
0.6933	Remote Similarity	NPC135334
0.693	Remote Similarity	NPC48499
0.6923	Remote Similarity	NPC475514
0.6923	Remote Similarity	NPC469946
0.6887	Remote Similarity	NPC481324
0.685	Remote Similarity	NPC155410
0.6833	Remote Similarity	NPC148417
0.6825	Remote Similarity	NPC192600
0.6807	Remote Similarity	NPC104071
0.675	Remote Similarity	NPC102439
0.6744	Remote Similarity	NPC54636
0.6742	Remote Similarity	NPC471385
0.6695	Remote Similarity	NPC295371
0.6667	Remote Similarity	NPC470218
0.6644	Remote Similarity	NPC469775
0.6639	Remote Similarity	NPC475504
0.6639	Remote Similarity	NPC297263
0.6623	Remote Similarity	NPC469774
0.6623	Remote Similarity	NPC469777
0.6617	Remote Similarity	NPC161717
0.6603	Remote Similarity	NPC469772
0.6589	Remote Similarity	NPC166422
0.6538	Remote Similarity	NPC191827
0.6519	Remote Similarity	NPC469773
0.6508	Remote Similarity	NPC31838
0.6494	Remote Similarity	NPC100925
0.648	Remote Similarity	NPC301449
0.648	Remote Similarity	NPC601290
0.6475	Remote Similarity	NPC480422
0.6475	Remote Similarity	NPC46665
0.6387	Remote Similarity	NPC475516
0.6385	Remote Similarity	NPC471384
0.6378	Remote Similarity	NPC187290
0.6341	Remote Similarity	NPC473459
0.6311	Remote Similarity	NPC223301
0.6311	Remote Similarity	NPC171544
0.6296	Remote Similarity	NPC470876
0.627	Remote Similarity	NPC104372
0.626	Remote Similarity	NPC309714
0.6212	Remote Similarity	NPC251263
0.6159	Remote Similarity	NPC309223
0.6159	Remote Similarity	NPC302543
0.6142	Remote Similarity	NPC114484
0.6136	Remote Similarity	NPC323341
0.6116	Remote Similarity	NPC235405
0.6111	Remote Similarity	NPC222580
0.6103	Remote Similarity	NPC286457
0.6099	Remote Similarity	NPC102505
0.6099	Remote Similarity	NPC488514
0.609	Remote Similarity	NPC219180
0.6081	Remote Similarity	NPC472268
0.608	Remote Similarity	NPC251768
0.6066	Remote Similarity	NPC249848
0.6066	Remote Similarity	NPC107966
0.6061	Remote Similarity	NPC123522
0.605	Remote Similarity	NPC90856
0.6032	Remote Similarity	NPC235438
0.6014	Remote Similarity	NPC297950
0.6	Remote Similarity	NPC30735
0.6	Remote Similarity	NPC160415
0.6	Remote Similarity	NPC29069
0.5972	Remote Similarity	NPC33012
0.597	Remote Similarity	NPC475209
0.5952	Remote Similarity	NPC10607
0.5952	Remote Similarity	NPC480475
0.5923	Remote Similarity	NPC80986
0.592	Remote Similarity	NPC192791
0.5909	Remote Similarity	NPC185466
0.5906	Remote Similarity	NPC475591
0.5906	Remote Similarity	NPC236870
0.5903	Remote Similarity	NPC8524
0.5897	Remote Similarity	NPC472269
0.5894	Remote Similarity	NPC45606
0.587	Remote Similarity	NPC13998
0.5865	Remote Similarity	NPC610204
0.585	Remote Similarity	NPC475368
0.584	Remote Similarity	NPC213674
0.5839	Remote Similarity	NPC85154
0.5833	Remote Similarity	NPC75287
0.5827	Remote Similarity	NPC159309
0.5827	Remote Similarity	NPC86222
0.5806	Remote Similarity	NPC150400
0.5798	Remote Similarity	NPC128925
0.5785	Remote Similarity	NPC214484
0.5778	Remote Similarity	NPC133818
0.5778	Remote Similarity	NPC470911
0.576	Remote Similarity	NPC39211
0.5758	Remote Similarity	NPC104137
0.5758	Remote Similarity	NPC26626
0.5758	Remote Similarity	NPC473826
0.5752	Remote Similarity	NPC220838
0.5736	Remote Similarity	NPC257468
0.5736	Remote Similarity	NPC609763
0.5714	Remote Similarity	NPC263756
0.5705	Remote Similarity	NPC478559
0.5705	Remote Similarity	NPC489208
0.5705	Remote Similarity	NPC478560
0.5703	Remote Similarity	NPC164389
0.5703	Remote Similarity	NPC101744
0.5703	Remote Similarity	NPC173859
0.5703	Remote Similarity	NPC148603
0.5693	Remote Similarity	NPC471550
0.5683	Remote Similarity	NPC21691
0.568	Remote Similarity	NPC473373
0.5655	Remote Similarity	NPC480417
0.5649	Remote Similarity	NPC281148
0.5646	Remote Similarity	NPC477464
0.5643	Remote Similarity	NPC473452
0.5643	Remote Similarity	NPC480418
0.5639	Remote Similarity	NPC207738
0.5639	Remote Similarity	NPC609281
0.562	Remote Similarity	NPC480419
0.5612	Remote Similarity	NPC4749
0.5606	Remote Similarity	NPC324875
0.5606	Remote Similarity	NPC292677
0.5591	Remote Similarity	NPC161674
0.5591	Remote Similarity	NPC76497
0.5581	Remote Similarity	NPC488526
0.558	Remote Similarity	NPC283417
0.558	Remote Similarity	NPC200049
0.5564	Remote Similarity	NPC488564
0.5564	Remote Similarity	NPC69811
0.5547	Remote Similarity	NPC475899
0.5535	Remote Similarity	NPC23020
0.5528	Remote Similarity	NPC204458
0.551	Remote Similarity	NPC489209
0.5496	Remote Similarity	NPC123796
0.5489	Remote Similarity	NPC606145
0.5484	Remote Similarity	NPC1046
0.5484	Remote Similarity	NPC78046
0.5468	Remote Similarity	NPC475140
0.5462	Remote Similarity	NPC40775
0.5455	Remote Similarity	NPC134835
0.5455	Remote Similarity	NPC488203
0.5448	Remote Similarity	NPC480473
0.5448	Remote Similarity	NPC480474
0.5433	Remote Similarity	NPC173583
0.542	Remote Similarity	NPC105800
0.542	Remote Similarity	NPC68175
0.5417	Remote Similarity	NPC135849
0.5407	Remote Similarity	NPC475486
0.5401	Remote Similarity	NPC607904
0.5401	Remote Similarity	NPC610461
0.5396	Remote Similarity	NPC603137
0.5391	Remote Similarity	NPC470512
0.5391	Remote Similarity	NPC157868
0.5385	Remote Similarity	NPC30289
0.5379	Remote Similarity	NPC481082

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC250247 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7925
0.1-0.2	1171
0.2-0.3	48
0.3-0.4	6
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