NPASS Compound

Natural Product: NPC470218

Natural Product ID	NPC470218
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Elatoside L
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2-carboxylic acid
Synonyms	Elatoside L
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1834950
PubChem CID	56662699
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 3D 202212 0 0 0 0 0 0 0 0999 V2000 -10.3141 6.1244 -1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8650 7.0064 -2.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4659 7.4661 -2.4686 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6434 6.3756 -2.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2779 6.1608 -1.1013 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2979 7.4956 -0.4220 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4489 8.1786 -1.1546 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1061 9.5131 -1.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6397 7.3003 0.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9870 5.6143 -1.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9834 4.4151 -0.3685 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9408 4.2700 0.6535 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0389 3.0286 1.3428 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6484 2.0666 0.3704 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7658 1.9808 -0.5813 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8622 3.2628 -1.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0310 3.2449 -2.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 0.8163 -1.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0942 0.2054 -1.1285 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9111 -1.0349 -0.4434 O 0 0 0 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15.4306 1.6003 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6902 2.8394 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 -0.1035 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6058 -0.3108 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6733 1.4054 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5038 3.7341 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4166 -0.8953 -2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1366 -3.2926 -4.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5603 -4.3517 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2761 -4.4797 -2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9770 -1.8233 -4.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9502 -1.6441 -4.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -4.0096 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -3.9798 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -3.6161 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 -3.2996 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 -2.6441 2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 -2.1910 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8891 7.4921 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 6 9 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 29 34 1 0 21 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 35 40 1 0 14 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 46 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 1 6 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 64 67 1 0 67 68 1 0 61 69 1 1 69 70 2 0 69 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 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 79 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 83 86 1 0 82 87 1 0 74 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 89 92 1 0 88 93 1 0 52 94 1 1 45 95 1 1 12 96 1 0 96 97 2 0 96 98 1 0 7 3 1 0 16 11 1 0 37 19 1 0 47 42 1 0 57 52 1 0 68 61 1 0 90 72 1 0 31 24 1 0 53 45 1 0 62 56 1 0 84 77 1 0 1 99 1 0 2100 1 0 2101 1 0 3102 1 6 5103 1 1 6104 1 1 7105 1 1 8106 1 0 9107 1 0 11108 1 1 12109 1 6 14110 1 6 15111 1 1 16112 1 6 17113 1 0 19114 1 1 21115 1 1 22116 1 0 22117 1 0 24118 1 1 26119 1 1 27120 1 0 27121 1 0 28122 1 0 29123 1 6 30124 1 1 31125 1 1 32126 1 0 33127 1 0 34128 1 0 35129 1 1 36130 1 6 37131 1 6 38132 1 0 39133 1 0 40134 1 0 42135 1 6 43136 1 0 43137 1 0 44138 1 0 44139 1 0 46140 1 6 48141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 53151 1 6 54152 1 0 54153 1 0 55154 1 0 58155 1 0 58156 1 0 58157 1 0 59158 1 0 59159 1 0 60160 1 0 60161 1 0 62162 1 1 63163 1 0 63164 1 0 65165 1 0 65166 1 0 65167 1 0 66168 1 0 66169 1 0 66170 1 0 67171 1 0 67172 1 0 68173 1 0 68174 1 0 72175 1 1 74176 1 6 75177 1 0 75178 1 0 77179 1 6 79180 1 1 80181 1 0 80182 1 0 81183 1 0 82184 1 6 83185 1 1 84186 1 1 85187 1 0 86188 1 0 87189 1 0 88190 1 1 89191 1 6 90192 1 1 91193 1 0 92194 1 0 93195 1 0 94196 1 0 94197 1 0 94198 1 0 95199 1 0 95200 1 0 95201 1 0 98202 1 0 M END

Standard InCHIKey	HRATWECYMQTNMX-USHHFQQESA-N
Standard InCHI	InChI=1S/C65H104O33/c1-60(2)14-16-65(59(86)98-57-47(82)42(77)38(73)30(93-57)23-88-54-45(80)40(75)35(70)27(20-67)90-54)17-15-63(6)24(25(65)18-60)8-9-32-62(5)12-11-33(61(3,4)31(62)10-13-64(32,63)7)94-58-50(48(83)49(51(97-58)52(84)85)95-55-43(78)36(71)28(21-68)91-55)96-56-46(81)41(76)37(72)29(92-56)22-87-53-44(79)39(74)34(69)26(19-66)89-53/h8,25-51,53-58,66-83H,9-23H2,1-7H3,(H,84,85)/t25-,26+,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-,53+,54+,55-,56-,57-,58+,62-,63+,64+,65-/m0/s1
SMILES	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1412.65	Volume:	1320.843 ? Van der Waals volume.
Dense:	1.07	LogP:	-1.013 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.602 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.282 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	19.0	Rigid Bonds:	63.0
TPSA:	529.27 ? Topological Polar Surface Area.	H-Bond Acceptor:	33.0
H-Bond Donor:	19.0	Rings:	11.0
Heavy Atoms:	33.0

MedChem Properties

QED Drug-Likeness Score:	0.035	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.671	Fsp³:	0.938
MCE-18:	241.667 ? 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:	0.718	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.005 ? 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:	0.407	Promiscuous compounds:	0.154

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.342	MDCK Permeability:	-4.791
Pgp-inhibitor:	0.0	Pgp-substrate:	0.081
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%):	0.443	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.055
Plasma Protein Binding (PPB):	51.784%	Volume Distribution (VD):	-0.337
Fu:	28.703% ? 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:	0.021
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):

-1.388

Half-life (T1/2):

5.191

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.618	Drug-induced Liver Injury (DILI):	0.98
AMES Toxicity:	0.994	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.002	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.468	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.277	RPMI-8226 Immunitoxicity:	0.307
A549 Cytotoxicity:	0.801	Hek293 Cytotoxicity:	0.094
BCF:	0.6 ? 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:	3.335 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.875 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.647 ? 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
NPO29279	Aralia elata	Species	Araliaceae	Eukaryota	bark	n.a.	n.a.	PMID[21889336]
NPO29279	Aralia elata	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39204353]
NPO29279	Aralia elata	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29279	Aralia elata	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29279	Aralia elata	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29279	Aralia elata	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29279	Aralia elata	Species	Araliaceae	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
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.	IC50	=	4100.0	nM	PubChem BioAssay data set

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 NPC470218 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	21740
0.1-0.2	23765
0.2-0.3	3079
0.3-0.4	644
0.4-0.5	369
0.5-0.6	115
0.6-0.7	71
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
0.7925	Intermediate Similarity	NPC251768
0.7863	Intermediate Similarity	NPC258617
0.7757	Intermediate Similarity	NPC40775
0.7736	Intermediate Similarity	NPC192791
0.7685	Intermediate Similarity	NPC63159
0.767	Intermediate Similarity	NPC48499
0.7568	Intermediate Similarity	NPC301449
0.7568	Intermediate Similarity	NPC601290
0.7179	Intermediate Similarity	NPC79643
0.7059	Intermediate Similarity	NPC135904
0.7054	Intermediate Similarity	NPC475591
0.7054	Intermediate Similarity	NPC236870
0.7018	Intermediate Similarity	NPC281148
0.6983	Remote Similarity	NPC187290
0.6935	Remote Similarity	NPC43550
0.6917	Remote Similarity	NPC123199
0.6909	Remote Similarity	NPC157868
0.6855	Remote Similarity	NPC41061
0.6855	Remote Similarity	NPC227551
0.6847	Remote Similarity	NPC469946
0.6814	Remote Similarity	NPC159309
0.6814	Remote Similarity	NPC86222
0.6807	Remote Similarity	NPC60557
0.6807	Remote Similarity	NPC67857
0.6786	Remote Similarity	NPC112352
0.6746	Remote Similarity	NPC305981
0.6696	Remote Similarity	NPC222580
0.6693	Remote Similarity	NPC261506
0.6693	Remote Similarity	NPC4328
0.6667	Remote Similarity	NPC250247
0.6667	Remote Similarity	NPC481079
0.6638	Remote Similarity	NPC64715
0.6607	Remote Similarity	NPC295371
0.6606	Remote Similarity	NPC29069
0.6581	Remote Similarity	NPC114484
0.6552	Remote Similarity	NPC297263
0.6484	Remote Similarity	NPC481081
0.648	Remote Similarity	NPC481080
0.6471	Remote Similarity	NPC295823
0.6471	Remote Similarity	NPC174720
0.6471	Remote Similarity	NPC475467
0.6452	Remote Similarity	NPC475160
0.6452	Remote Similarity	NPC473714
0.6435	Remote Similarity	NPC30735
0.6429	Remote Similarity	NPC235405
0.6417	Remote Similarity	NPC31838
0.6417	Remote Similarity	NPC481078
0.6406	Remote Similarity	NPC65105
0.6372	Remote Similarity	NPC249848
0.6372	Remote Similarity	NPC107966
0.6364	Remote Similarity	NPC214484
0.6357	Remote Similarity	NPC236638
0.6357	Remote Similarity	NPC294453
0.6325	Remote Similarity	NPC235438
0.6316	Remote Similarity	NPC473884
0.6316	Remote Similarity	NPC39211
0.6299	Remote Similarity	NPC476068
0.6293	Remote Similarity	NPC309714
0.6283	Remote Similarity	NPC475516
0.626	Remote Similarity	NPC76972
0.626	Remote Similarity	NPC469782
0.626	Remote Similarity	NPC204414
0.6239	Remote Similarity	NPC10607
0.6239	Remote Similarity	NPC46665
0.6228	Remote Similarity	NPC473373
0.6207	Remote Similarity	NPC223301
0.6207	Remote Similarity	NPC242840
0.6207	Remote Similarity	NPC171544
0.6198	Remote Similarity	NPC80986
0.619	Remote Similarity	NPC100639
0.6183	Remote Similarity	NPC298034
0.6183	Remote Similarity	NPC71065
0.6167	Remote Similarity	NPC104372
0.6102	Remote Similarity	NPC473459
0.6102	Remote Similarity	NPC480475
0.6066	Remote Similarity	NPC480473
0.6066	Remote Similarity	NPC480474
0.6063	Remote Similarity	NPC283417
0.6063	Remote Similarity	NPC200049
0.6047	Remote Similarity	NPC57484
0.6036	Remote Similarity	NPC209894
0.6031	Remote Similarity	NPC293330
0.6016	Remote Similarity	NPC488560
0.6	Remote Similarity	NPC609763
0.5938	Remote Similarity	NPC191827
0.5935	Remote Similarity	NPC241909
0.5929	Remote Similarity	NPC90856
0.5917	Remote Similarity	NPC148417
0.5906	Remote Similarity	NPC165204
0.5896	Remote Similarity	NPC70809
0.5882	Remote Similarity	NPC104071
0.5873	Remote Similarity	NPC475287
0.5865	Remote Similarity	NPC202828
0.5865	Remote Similarity	NPC119592
0.5859	Remote Similarity	NPC155410
0.5847	Remote Similarity	NPC473343
0.584	Remote Similarity	NPC75287
0.5833	Remote Similarity	NPC102439
0.5798	Remote Similarity	NPC75417
0.578	Remote Similarity	NPC237503
0.5763	Remote Similarity	NPC470512
0.5763	Remote Similarity	NPC472949
0.5748	Remote Similarity	NPC252657
0.5748	Remote Similarity	NPC88311
0.5746	Remote Similarity	NPC136768
0.5741	Remote Similarity	NPC167383
0.5738	Remote Similarity	NPC257468
0.5735	Remote Similarity	NPC220160
0.5725	Remote Similarity	NPC4749
0.5703	Remote Similarity	NPC192600
0.5682	Remote Similarity	NPC21691
0.568	Remote Similarity	NPC488564
0.5678	Remote Similarity	NPC150400
0.5669	Remote Similarity	NPC472267
0.5669	Remote Similarity	NPC107536
0.5669	Remote Similarity	NPC115656
0.5669	Remote Similarity	NPC280029
0.5669	Remote Similarity	NPC9470
0.562	Remote Similarity	NPC160415
0.5615	Remote Similarity	NPC219180
0.561	Remote Similarity	NPC475504
0.5591	Remote Similarity	NPC11242
0.5588	Remote Similarity	NPC302543
0.5574	Remote Similarity	NPC173859
0.5574	Remote Similarity	NPC11551
0.5574	Remote Similarity	NPC148603
0.5573	Remote Similarity	NPC269484
0.5573	Remote Similarity	NPC97918
0.5565	Remote Similarity	NPC302887
0.5556	Remote Similarity	NPC160452
0.553	Remote Similarity	NPC252289
0.553	Remote Similarity	NPC305793
0.5526	Remote Similarity	NPC128925
0.5522	Remote Similarity	NPC110633
0.5515	Remote Similarity	NPC135849
0.5507	Remote Similarity	NPC224381
0.5492	Remote Similarity	NPC109588
0.5484	Remote Similarity	NPC470514
0.5484	Remote Similarity	NPC31193
0.5455	Remote Similarity	NPC213674
0.5449	Remote Similarity	NPC469778
0.5447	Remote Similarity	NPC44716
0.5433	Remote Similarity	NPC187618
0.5417	Remote Similarity	NPC127056
0.5403	Remote Similarity	NPC118440
0.539	Remote Similarity	NPC469776
0.5385	Remote Similarity	NPC204458
0.5385	Remote Similarity	NPC32723
0.5379	Remote Similarity	NPC166422
0.5378	Remote Similarity	NPC136877
0.5368	Remote Similarity	NPC475514
0.536	Remote Similarity	NPC470513
0.5352	Remote Similarity	NPC480422
0.535	Remote Similarity	NPC481323
0.5339	Remote Similarity	NPC164194
0.5339	Remote Similarity	NPC1046
0.5339	Remote Similarity	NPC78046
0.5338	Remote Similarity	NPC475140
0.5328	Remote Similarity	NPC263756
0.5328	Remote Similarity	NPC161674
0.5323	Remote Similarity	NPC164389
0.5323	Remote Similarity	NPC488526
0.5323	Remote Similarity	NPC305267
0.5317	Remote Similarity	NPC119794
0.531	Remote Similarity	NPC475368
0.5309	Remote Similarity	NPC295941
0.5308	Remote Similarity	NPC185466
0.5299	Remote Similarity	NPC25663
0.5299	Remote Similarity	NPC54636
0.5294	Remote Similarity	NPC480418
0.5289	Remote Similarity	NPC173583
0.5283	Remote Similarity	NPC135334
0.528	Remote Similarity	NPC139044
0.528	Remote Similarity	NPC470515
0.5276	Remote Similarity	NPC114692
0.5276	Remote Similarity	NPC247315
0.5276	Remote Similarity	NPC482728
0.5271	Remote Similarity	NPC104137
0.5271	Remote Similarity	NPC26626
0.5263	Remote Similarity	NPC480419
0.525	Remote Similarity	NPC481324
0.5238	Remote Similarity	NPC131469
0.5234	Remote Similarity	NPC323359
0.5231	Remote Similarity	NPC470915
0.5221	Remote Similarity	NPC484061
0.5221	Remote Similarity	NPC484062
0.5203	Remote Similarity	NPC80843
0.5203	Remote Similarity	NPC475171
0.52	Remote Similarity	NPC104400
0.52	Remote Similarity	NPC10320
0.5197	Remote Similarity	NPC95437
0.5194	Remote Similarity	NPC120116
0.5194	Remote Similarity	NPC481030
0.5191	Remote Similarity	NPC288205
0.5191	Remote Similarity	NPC51465
0.5188	Remote Similarity	NPC471384
0.5188	Remote Similarity	NPC470911
0.5182	Remote Similarity	NPC265841
0.5175	Remote Similarity	NPC306746

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470218 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6706
0.1-0.2	2382
0.2-0.3	56
0.3-0.4	5
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