NPASS Compound

Natural Product: NPC143806

Natural Product ID	NPC143806
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	LWNOQGJUMIQVMX-JQSXGEHKSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11968366
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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5.2500 8.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 8.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 8.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 7.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 6.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5481 6.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5586 9.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0481 6.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 5.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 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 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101234 1 0 101235 1 0 104236 1 6 105237 1 1 106238 1 6 107239 1 1 108240 1 6 109241 1 0 109242 1 0 110243 1 0 112244 1 0 113245 1 0 114246 1 0 115247 1 0 116248 1 0 117249 1 0 118250 1 0 119251 1 0 120252 1 0 121253 1 0 122254 1 0 123255 1 0 124256 1 0 M END

Standard InCHIKey	LWNOQGJUMIQVMX-JQSXGEHKSA-N
Standard InCHI	InChI=1S/C81H132O43/c1-28-42(87)48(93)55(100)69(111-28)120-63-36(23-84)115-71(60(105)53(63)98)121-62-35(22-83)114-66(58(103)52(62)97)109-26-37-46(91)50(95)57(102)72(117-37)124-75(106)81-18-16-76(3,4)20-31(81)30-10-11-40-78(7)14-13-41(77(5,6)39(78)12-15-80(40,9)79(30,8)17-19-81)118-68-59(104)51(96)61(29(2)112-68)119-73-65(44(89)33(86)24-107-73)123-74-64(43(88)32(85)25-108-74)122-67-54(99)47(92)38(27-110-67)116-70-56(101)49(94)45(90)34(21-82)113-70/h10,28-29,31-74,82-105H,11-27H2,1-9H3/t28-,29+,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-,66+,67+,68+,69-,70+,71-,72+,73+,74+,78?,79?,80?,81?/m1/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)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)C12CCC(C)(C)CC2C2=CCC3C4(C)CC[C@@H](C(C)(C)C4CCC3(C)C2(C)CC1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)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)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1792.81	Volume:	1662.448 ? Van der Waals volume.
Dense:	1.078	LogP:	-0.122 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.585 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.784 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	23.0	Rigid Bonds:	81.0
TPSA:	668.73 ? Topological Polar Surface Area.	H-Bond Acceptor:	43.0
H-Bond Donor:	24.0	Rings:	14.0
Heavy Atoms:	43.0

MedChem Properties

QED Drug-Likeness Score:	0.027	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.907	Fsp³:	0.963
MCE-18:	304.302 ? 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:	0.69	Fluc inhibitor:	0.333 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.016 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.445	Promiscuous compounds:	0.018

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.681	MDCK Permeability:	-4.982
Pgp-inhibitor:	0.0	Pgp-substrate:	0.998
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%):	0.774	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.792
Plasma Protein Binding (PPB):	44.096%	Volume Distribution (VD):	-0.189
Fu:	21.63% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.998
OATP1B3 inhibitor:	0.998	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:	0.335
HLM stability:	0.204 ? 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):

-1.96

Half-life (T1/2):

5.605

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.714	Drug-induced Liver Injury (DILI):	0.999
AMES Toxicity:	1.0	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.996	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.02	RPMI-8226 Immunitoxicity:	0.932
A549 Cytotoxicity:	1.0	Hek293 Cytotoxicity:	0.964
BCF:	1.414 ? 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:	3.975 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.472 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.219 ? 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
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	roots	n.a.	n.a.	PMID[15387651]
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	roots and rhizomes	Shaoguan, Guangdong Province, China	2007-Dec	PMID[20540535]
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21166	Kalopanax septemlobus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21166	Kalopanax septemlobus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21166	Kalopanax septemlobus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21166	Kalopanax septemlobus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21166	Kalopanax septemlobus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6583	Clematis 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 NPC143806 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	24626
0.1-0.2	21253
0.2-0.3	2587
0.3-0.4	792
0.4-0.5	337
0.5-0.6	77
0.6-0.7	72
0.7-0.8	0
0.8-0.85	13
0.85-0.9	5
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9259	High Similarity	NPC135904
0.8981	High Similarity	NPC60557
0.8981	High Similarity	NPC67857
0.8707	High Similarity	NPC261506
0.8707	High Similarity	NPC4328
0.8621	High Similarity	NPC305981
0.8448	Intermediate Similarity	NPC41061
0.8448	Intermediate Similarity	NPC227551
0.8304	Intermediate Similarity	NPC76972
0.8304	Intermediate Similarity	NPC469782
0.8304	Intermediate Similarity	NPC204414
0.8273	Intermediate Similarity	NPC295823
0.8273	Intermediate Similarity	NPC174720
0.8273	Intermediate Similarity	NPC475467
0.8151	Intermediate Similarity	NPC236638
0.8151	Intermediate Similarity	NPC294453
0.8148	Intermediate Similarity	NPC63159
0.8083	Intermediate Similarity	NPC298034
0.8083	Intermediate Similarity	NPC71065
0.7917	Intermediate Similarity	NPC43550
0.7886	Intermediate Similarity	NPC250247
0.7881	Intermediate Similarity	NPC481080
0.787	Intermediate Similarity	NPC112352
0.7863	Intermediate Similarity	NPC475160
0.7863	Intermediate Similarity	NPC473714
0.7845	Intermediate Similarity	NPC165204
0.7833	Intermediate Similarity	NPC258617
0.7815	Intermediate Similarity	NPC57484
0.7759	Intermediate Similarity	NPC79643
0.7647	Intermediate Similarity	NPC488560
0.7632	Intermediate Similarity	NPC241909
0.7563	Intermediate Similarity	NPC100639
0.7561	Intermediate Similarity	NPC202828
0.7561	Intermediate Similarity	NPC119592
0.7521	Intermediate Similarity	NPC476068
0.75	Intermediate Similarity	NPC148417
0.7479	Intermediate Similarity	NPC123199
0.7477	Intermediate Similarity	NPC48499
0.7391	Intermediate Similarity	NPC481079
0.7381	Intermediate Similarity	NPC224381
0.7381	Intermediate Similarity	NPC220160
0.7373	Intermediate Similarity	NPC475287
0.7339	Intermediate Similarity	NPC65105
0.7302	Intermediate Similarity	NPC70809
0.72	Intermediate Similarity	NPC293330
0.719	Intermediate Similarity	NPC155410
0.7177	Intermediate Similarity	NPC110633
0.7168	Intermediate Similarity	NPC104071
0.7143	Intermediate Similarity	NPC481081
0.7105	Intermediate Similarity	NPC102439
0.7025	Intermediate Similarity	NPC192600
0.6975	Remote Similarity	NPC481078
0.6957	Remote Similarity	NPC46665
0.6905	Remote Similarity	NPC286457
0.6875	Remote Similarity	NPC136768
0.6849	Remote Similarity	NPC469778
0.6806	Remote Similarity	NPC469776
0.6781	Remote Similarity	NPC32723
0.6754	Remote Similarity	NPC295371
0.6735	Remote Similarity	NPC481323
0.6696	Remote Similarity	NPC469946
0.6694	Remote Similarity	NPC104137
0.6694	Remote Similarity	NPC26626
0.6667	Remote Similarity	NPC480475
0.6645	Remote Similarity	NPC295941
0.6644	Remote Similarity	NPC135334
0.6642	Remote Similarity	NPC480422
0.66	Remote Similarity	NPC481324
0.6587	Remote Similarity	NPC470218
0.6581	Remote Similarity	NPC160415
0.6579	Remote Similarity	NPC235405
0.6522	Remote Similarity	NPC249848
0.6522	Remote Similarity	NPC107966
0.6471	Remote Similarity	NPC235438
0.6462	Remote Similarity	NPC475514
0.6417	Remote Similarity	NPC297263
0.6387	Remote Similarity	NPC164389
0.6385	Remote Similarity	NPC473452
0.6378	Remote Similarity	NPC475209
0.6378	Remote Similarity	NPC480419
0.637	Remote Similarity	NPC102505
0.637	Remote Similarity	NPC488514
0.6351	Remote Similarity	NPC469775
0.634	Remote Similarity	NPC469777
0.6338	Remote Similarity	NPC472268
0.6336	Remote Similarity	NPC470876
0.6333	Remote Similarity	NPC469774
0.6316	Remote Similarity	NPC29069
0.6303	Remote Similarity	NPC30735
0.629	Remote Similarity	NPC31838
0.629	Remote Similarity	NPC187290
0.6288	Remote Similarity	NPC161717
0.6281	Remote Similarity	NPC222580
0.6268	Remote Similarity	NPC297950
0.626	Remote Similarity	NPC301449
0.626	Remote Similarity	NPC13998
0.626	Remote Similarity	NPC601290
0.625	Remote Similarity	NPC251768
0.625	Remote Similarity	NPC173859
0.625	Remote Similarity	NPC148603
0.6239	Remote Similarity	NPC473373
0.6231	Remote Similarity	NPC85154
0.6228	Remote Similarity	NPC214484
0.6218	Remote Similarity	NPC469772
0.6209	Remote Similarity	NPC100925
0.6198	Remote Similarity	NPC475591
0.6198	Remote Similarity	NPC236870
0.6194	Remote Similarity	NPC309223
0.6186	Remote Similarity	NPC39211
0.6154	Remote Similarity	NPC475516
0.6148	Remote Similarity	NPC475504
0.6139	Remote Similarity	NPC469773
0.6116	Remote Similarity	NPC10607
0.6116	Remote Similarity	NPC101744
0.6087	Remote Similarity	NPC90856
0.6083	Remote Similarity	NPC192791
0.608	Remote Similarity	NPC480473
0.608	Remote Similarity	NPC80986
0.608	Remote Similarity	NPC480474
0.6077	Remote Similarity	NPC471550
0.6048	Remote Similarity	NPC114484
0.6015	Remote Similarity	NPC480418
0.6	Remote Similarity	NPC161674
0.5969	Remote Similarity	NPC123522
0.595	Remote Similarity	NPC223301
0.595	Remote Similarity	NPC171544
0.5944	Remote Similarity	NPC489208
0.594	Remote Similarity	NPC21691
0.5921	Remote Similarity	NPC472269
0.592	Remote Similarity	NPC281148
0.592	Remote Similarity	NPC104372
0.5918	Remote Similarity	NPC45606
0.5917	Remote Similarity	NPC470512
0.5899	Remote Similarity	NPC480417
0.5887	Remote Similarity	NPC33012
0.5868	Remote Similarity	NPC76497
0.5854	Remote Similarity	NPC40775
0.5854	Remote Similarity	NPC488526
0.584	Remote Similarity	NPC134835
0.5826	Remote Similarity	NPC128925
0.5816	Remote Similarity	NPC8524
0.5806	Remote Similarity	NPC68175
0.5785	Remote Similarity	NPC157868
0.5781	Remote Similarity	NPC473826
0.5772	Remote Similarity	NPC309714
0.5764	Remote Similarity	NPC475368
0.5758	Remote Similarity	NPC219180
0.5758	Remote Similarity	NPC251263
0.5738	Remote Similarity	NPC263756
0.5738	Remote Similarity	NPC473343
0.5736	Remote Similarity	NPC815
0.5726	Remote Similarity	NPC159309
0.5726	Remote Similarity	NPC473459
0.5726	Remote Similarity	NPC86222
0.5714	Remote Similarity	NPC283417
0.5714	Remote Similarity	NPC200049
0.5682	Remote Similarity	NPC470911
0.5659	Remote Similarity	NPC36831
0.5634	Remote Similarity	NPC489209
0.563	Remote Similarity	NPC4749
0.5615	Remote Similarity	NPC470915
0.561	Remote Similarity	NPC213674
0.5591	Remote Similarity	NPC469821
0.5581	Remote Similarity	NPC488564
0.5581	Remote Similarity	NPC96641
0.5581	Remote Similarity	NPC163183
0.5564	Remote Similarity	NPC475899
0.5563	Remote Similarity	NPC220838
0.5547	Remote Similarity	NPC73318
0.5546	Remote Similarity	NPC204458
0.553	Remote Similarity	NPC300419
0.553	Remote Similarity	NPC268184
0.5526	Remote Similarity	NPC237503
0.5522	Remote Similarity	NPC309907
0.5512	Remote Similarity	NPC470513
0.55	Remote Similarity	NPC1046
0.55	Remote Similarity	NPC78046
0.5487	Remote Similarity	NPC167383
0.5481	Remote Similarity	NPC480423
0.5481	Remote Similarity	NPC191827
0.5469	Remote Similarity	NPC601659
0.5466	Remote Similarity	NPC488203
0.5449	Remote Similarity	NPC23020
0.5441	Remote Similarity	NPC47995
0.5441	Remote Similarity	NPC54636
0.5397	Remote Similarity	NPC109588
0.539	Remote Similarity	NPC302543
0.5364	Remote Similarity	NPC329893
0.5354	Remote Similarity	NPC232237
0.5344	Remote Similarity	NPC187618
0.5333	Remote Similarity	NPC133818
0.5323	Remote Similarity	NPC150400
0.5323	Remote Similarity	NPC127056
0.5321	Remote Similarity	NPC311178
0.5321	Remote Similarity	NPC485563
0.5312	Remote Similarity	NPC105800
0.5303	Remote Similarity	NPC207738
0.5298	Remote Similarity	NPC484831
0.5298	Remote Similarity	NPC484830
0.5294	Remote Similarity	NPC256798

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC143806 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7815
0.1-0.2	1280
0.2-0.3	46
0.3-0.4	9
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