NPASS Compound

Natural Product: NPC44682

Natural Product ID	NPC44682
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Albinoside Iii
IUPAC Name	n.a.
Synonyms	Albinoside III
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2146620
PubChem CID	71451029
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 2D 173178 0 0 0 0 0 0 0 0999 V2000 -13.0046 0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8467 0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6888 -0.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5309 -1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3731 -2.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2152 -3.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1326 -5.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5681 -6.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5830 -7.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -8.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 -8.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -8.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -6.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -5.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 -4.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -3.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -2.5769 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 0.0000 0.0000 C 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 2.1595 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 2.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 3.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 4.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 6.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 7.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 5.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6277 5.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1382 2.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3882 4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3882 1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8882 1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6382 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 1.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 0.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7977 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 -0.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4677 0.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 2.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 2.6196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 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 -2.1595 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7181 -5.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 -5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 -7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -4.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2181 -5.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7286 -2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 -0.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 2.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 -0.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 0.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9087 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2824 1.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4910 0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1560 2.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3260 -0.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9523 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8070 -2.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4504 3.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 1.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0510 2.1354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9582 -0.1803 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64 66 1 0 66 67 2 0 67 68 1 0 66 69 1 0 51 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 74 76 1 0 76 77 1 0 77 78 1 0 73 79 1 0 72 80 1 0 20 81 1 0 78 6 1 0 52 19 1 0 60 54 1 0 77 71 1 0 30 24 1 0 46 40 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 0 2 86 1 0 3 87 1 0 3 88 1 0 4 89 1 0 4 90 1 0 5 91 1 0 5 92 1 0 6 93 1 1 7 94 1 0 7 95 1 0 8 96 1 0 8 97 1 0 9 98 1 0 9 99 1 0 10100 1 0 10101 1 0 11102 1 0 11103 1 0 12104 1 0 12105 1 0 13106 1 0 13107 1 0 14108 1 0 14109 1 0 15110 1 0 15111 1 0 19112 1 1 20113 1 6 21114 1 1 22115 1 0 22116 1 0 24117 1 1 25118 1 6 26119 1 1 27120 1 6 28121 1 1 29122 1 0 29123 1 0 29124 1 0 31125 1 0 36126 1 0 37127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 38132 1 0 40133 1 6 41134 1 1 42135 1 1 43136 1 6 44137 1 1 45138 1 0 45139 1 0 45140 1 0 47141 1 0 48142 1 0 49143 1 0 51144 1 1 52145 1 6 54146 1 1 55147 1 6 56148 1 6 57149 1 1 58150 1 6 59151 1 0 59152 1 0 59153 1 0 61154 1 0 62155 1 0 67156 1 0 68157 1 0 68158 1 0 68159 1 0 69160 1 0 69161 1 0 69162 1 0 71163 1 6 72164 1 1 73165 1 6 74166 1 1 75167 1 0 75168 1 0 75169 1 0 77170 1 1 79171 1 0 80172 1 0 81173 1 0 M END

Standard InCHIKey	HUCKMCHVBAWQIA-DGBHNKMOSA-N
Standard InCHI	InChI=1S/C56H92O25/c1-10-13-19-22-32-23-20-17-15-14-16-18-21-24-34(57)76-45-39(62)33(25-69-53-48(80-52-43(66)40(63)35(58)28(6)70-52)44(38(61)31(9)71-53)77-50(67)26(4)11-2)75-56(79-47-42(65)37(60)29(7)72-54(47)74-32)49(45)81-55-46(78-51(68)27(5)12-3)41(64)36(59)30(8)73-55/h11-12,28-33,35-49,52-56,58-66H,10,13-25H2,1-9H3/b26-11+,27-12+/t28-,29+,30-,31+,32-,33+,35-,36-,37+,38+,39+,40+,41+,42-,43+,44-,45-,46+,47+,48+,49+,52-,53+,54-,55-,56-/m0/s1
SMILES	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C)O3)O)OC(=O)/C(=C/C)/C)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O[C@H]([C@@H]2O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)OC(=O)/C(=C/C)/C)O[C@@H]2[C@H]([C@@H]([C@@H](C)O[C@H]2O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1164.59	Volume:	1132.366 ? Van der Waals volume.
Dense:	1.028	LogP:	2.688 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.977 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.518 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	51.0
TPSA:	353.27 ? Topological Polar Surface Area.	H-Bond Acceptor:	25.0
H-Bond Donor:	9.0	Rings:	6.0
Heavy Atoms:	25.0

MedChem Properties

QED Drug-Likeness Score:	0.048	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.87	Fsp³:	0.875
MCE-18:	130.667 ? 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:	0.972	Fluc inhibitor:	0.359 ? 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:	0.003 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.518	Promiscuous compounds:	0.098

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.913	MDCK Permeability:	-4.958
Pgp-inhibitor:	0.0	Pgp-substrate:	0.95
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):	0.021
20% Bioavailability (F20%):	0.007	30% Bioavailability (F30%):	0.814
50% Bioavailability (F50%):	0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.919
Plasma Protein Binding (PPB):	77.159%	Volume Distribution (VD):	-0.367
Fu:	13.611% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.001

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:	0.001
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.867
HLM stability:	0.93 ? 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):

0.405

Half-life (T1/2):

3.487

ADMET: Toxicity

hERG Blockers:	0.012	hERG Blockers (10um):	0.225
Human Hepatotoxicity (H-HT):	0.357	Drug-induced Liver Injury (DILI):	0.989
AMES Toxicity:	0.615	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.004	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.002	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.318	Drug-induced Nephrotoxicity:	0.96
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.6
A549 Cytotoxicity:	0.954	Hek293 Cytotoxicity:	0.303
BCF:	0.418 ? 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:	3.285 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.126 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.092 ? 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
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	seeds	n.a.	n.a.	PMID[22924480]
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[28006904]
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13214	Ipomoea alba	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
IC50	3
FC	3

Activity Type	# Activity
Cell line	3
Others	3

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
NPT83	Cell line	MCF7	Homo sapiens	IC50	>	20.0	ug.mL-1	PMID[22924480]
NPT2	Others	Unspecified	n.a.	FC	>	1687.5	n.a.	PMID[22924480]
NPT2	Others	Unspecified	n.a.	FC	>	2140.6	n.a.	PMID[22924480]
NPT2	Others	Unspecified	n.a.	FC	>	73.4	n.a.	PMID[22924480]

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 NPC44682 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	23628
0.1-0.2	22500
0.2-0.3	3411
0.3-0.4	193
0.4-0.5	51
0.5-0.6	63
0.6-0.7	7
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
0.6739	Remote Similarity	NPC269318
0.6667	Remote Similarity	NPC479056
0.6452	Remote Similarity	NPC163409
0.6333	Remote Similarity	NPC479061
0.6322	Remote Similarity	NPC477349
0.6264	Remote Similarity	NPC479060
0.6047	Remote Similarity	NPC475425
0.5978	Remote Similarity	NPC146992
0.5978	Remote Similarity	NPC85759
0.5914	Remote Similarity	NPC479058
0.5914	Remote Similarity	NPC173328
0.5895	Remote Similarity	NPC238056
0.5851	Remote Similarity	NPC294748
0.5833	Remote Similarity	NPC479057
0.5816	Remote Similarity	NPC475164
0.5773	Remote Similarity	NPC475525
0.5773	Remote Similarity	NPC475540
0.5761	Remote Similarity	NPC158302
0.5714	Remote Similarity	NPC476066
0.5684	Remote Similarity	NPC186992
0.5682	Remote Similarity	NPC146380
0.5657	Remote Similarity	NPC478728
0.5652	Remote Similarity	NPC89843
0.5638	Remote Similarity	NPC478722
0.5636	Remote Similarity	NPC472352
0.56	Remote Similarity	NPC473605
0.56	Remote Similarity	NPC475375
0.5591	Remote Similarity	NPC479059
0.5568	Remote Similarity	NPC477350
0.5464	Remote Similarity	NPC238264
0.5464	Remote Similarity	NPC477345
0.5435	Remote Similarity	NPC22742
0.5435	Remote Similarity	NPC113745
0.5435	Remote Similarity	NPC477346
0.5435	Remote Similarity	NPC477320
0.5435	Remote Similarity	NPC477323
0.5435	Remote Similarity	NPC477325
0.5435	Remote Similarity	NPC609436
0.5408	Remote Similarity	NPC169345
0.5408	Remote Similarity	NPC477317
0.5408	Remote Similarity	NPC477318
0.5385	Remote Similarity	NPC281563
0.5385	Remote Similarity	NPC477329
0.5376	Remote Similarity	NPC604005
0.5376	Remote Similarity	NPC605014
0.5361	Remote Similarity	NPC119583
0.5341	Remote Similarity	NPC478729
0.5306	Remote Similarity	NPC483170
0.5275	Remote Similarity	NPC477330
0.5258	Remote Similarity	NPC477319
0.5253	Remote Similarity	NPC115013
0.5208	Remote Similarity	NPC109887
0.5204	Remote Similarity	NPC143421
0.5204	Remote Similarity	NPC307400
0.5204	Remote Similarity	NPC472204
0.5204	Remote Similarity	NPC27289
0.5192	Remote Similarity	NPC475241
0.5169	Remote Similarity	NPC606819
0.5155	Remote Similarity	NPC267592
0.5155	Remote Similarity	NPC60849
0.5152	Remote Similarity	NPC476087
0.5152	Remote Similarity	NPC475667
0.5109	Remote Similarity	NPC477328
0.5104	Remote Similarity	NPC600446
0.5104	Remote Similarity	NPC605013
0.51	Remote Similarity	NPC290012
0.51	Remote Similarity	NPC478732
0.5051	Remote Similarity	NPC478730
0.505	Remote Similarity	NPC475270
0.505	Remote Similarity	NPC475327

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC44682 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7452
0.1-0.2	1623
0.2-0.3	74
0.3-0.4	1
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