NPASS Compound

Natural Product: NPC198918

Natural Product ID	NPC198918
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Pescaprein Xxiv
IUPAC Name	n.a.
Synonyms	Pescaprein XXIV
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1773740
PubChem CID	52952311
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates [CHEMONTID:0000198] Oligosaccharides

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 207213 0 0 0 0 0 0 0 0999 V2000 18.7981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 -1.7565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5481 -4.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -4.2535 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 2.1595 -6.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -4.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.7762 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 2.6491 -0.9642 0.0000 C 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 -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 -1.4639 -2.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 -3.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 -4.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 -4.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4360 -4.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8901 -3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1459 -3.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0672 -1.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5543 -0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5543 0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0672 2.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1459 3.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8901 4.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 5.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3964 7.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 8.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9026 10.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6557 11.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4360 4.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 4.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 3.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 4.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 6.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 6.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 8.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 6.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 6.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 3.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 2.9793 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 1.4095 -7.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -7.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -9.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 -10.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 -9.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -8.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 -8.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -11.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 -11.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 -10.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 -13.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 -13.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 -14.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 -16.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -11.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 -8.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -9.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -9.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 -11.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 -12.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -13.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5058 -14.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 -16.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 -16.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 -15.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 -14.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -7.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 -7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 -8.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4472 -9.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8567 -8.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1172 -7.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5268 -7.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9681 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1172 -10.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 -10.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 -7.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7981 -1.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7981 -4.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2981 -2.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2981 -4.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2981 -1.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7981 -1.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7981 -4.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 89 93 1 0 88 94 1 0 87 95 1 0 19 13 1 0 27 21 1 0 53 47 1 0 65 59 1 0 84 79 1 0 92 86 1 0 56 25 1 0 1 96 1 0 1 97 1 0 1 98 1 0 2 99 1 0 2100 1 0 3101 1 0 3102 1 0 4103 1 0 4104 1 0 5105 1 0 5106 1 0 6107 1 0 6108 1 0 7109 1 0 7110 1 0 8111 1 0 8112 1 0 9113 1 0 9114 1 0 13115 1 1 14116 1 1 15117 1 6 16118 1 1 17119 1 0 17120 1 0 17121 1 0 19122 1 6 21123 1 1 22124 1 6 23125 1 0 23126 1 0 23127 1 0 25128 1 1 26129 1 6 27130 1 6 31131 1 0 31132 1 0 32133 1 0 32134 1 0 33135 1 0 33136 1 0 34137 1 0 34138 1 0 35139 1 0 35140 1 0 36141 1 0 36142 1 0 37143 1 0 37144 1 0 38145 1 0 38146 1 0 39147 1 0 39148 1 0 40149 1 1 41150 1 0 41151 1 0 42152 1 0 42153 1 0 43154 1 0 43155 1 0 44156 1 0 44157 1 0 45158 1 0 45159 1 0 45160 1 0 47161 1 1 48162 1 6 49163 1 1 50164 1 1 51165 1 1 52166 1 0 52167 1 0 52168 1 0 54169 1 0 55170 1 0 57171 1 0 59172 1 6 60173 1 1 61174 1 1 62175 1 6 63176 1 1 64177 1 0 64178 1 0 64179 1 0 69180 1 6 70181 1 0 70182 1 0 70183 1 0 71184 1 0 71185 1 0 72186 1 0 72187 1 0 72188 1 0 73189 1 0 77190 1 0 78191 1 0 80192 1 0 81193 1 0 82194 1 0 83195 1 0 84196 1 0 86197 1 1 87198 1 6 88199 1 6 89200 1 1 90201 1 6 91202 1 0 91203 1 0 91204 1 0 93205 1 0 94206 1 0 95207 1 0 M END

Standard InCHIKey	QXPDXWGBMMLGKK-VZNFXGFUSA-N
Standard InCHI	InChI=1S/C70H112O25/c1-10-13-15-16-18-22-30-36-48(72)90-64-63(95-66-54(78)52(76)50(74)40(5)82-66)59(93-69-62(89-49(73)38-37-45-31-26-24-27-32-45)55(79)57(42(7)85-69)91-65(81)39(4)12-3)44(9)86-70(64)92-58-43(8)84-67-56(80)60(58)88-47(71)35-29-23-20-17-19-21-28-34-46(33-25-14-11-2)87-68-61(94-67)53(77)51(75)41(6)83-68/h24,26-27,31-32,37-44,46,50-64,66-70,74-80H,10-23,25,28-30,33-36H2,1-9H3/b38-37+/t39-,40-,41+,42-,43-,44-,46-,50-,51-,52+,53-,54+,55+,56+,57-,58-,59-,60-,61+,62+,63+,64+,66-,67-,68-,69-,70-/m0/s1
SMILES	CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@H](C)O[C@H]1O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O)O)O2)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(=O)[C@@H](C)CC)O)OC(=O)/C=C/c1ccccc1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15730248]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	Leaves	Khon Kaen, Thailand	2002-APR	PMID[15921434]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19061389]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	ground entire plants	Hainan Province, China	2004-APR	PMID[19061389]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[21338052]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31017778]
NPO23352	Ipomoea pes-caprae	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23352	Ipomoea pes-caprae	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
Ratio 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.	Ratio IC50	=	1.8	n.a.	PMID[21338052]

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 NPC198918 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	15107
0.1-0.2	30981
0.2-0.3	3451
0.3-0.4	189
0.4-0.5	37
0.5-0.6	39
0.6-0.7	28
0.7-0.8	0
0.8-0.85	4
0.85-0.9	5
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC10121
0.8947	High Similarity	NPC35338
0.8947	High Similarity	NPC204214
0.8947	High Similarity	NPC92283
0.875	High Similarity	NPC63404
0.8586	High Similarity	NPC10883
0.8454	Intermediate Similarity	NPC124878
0.8454	Intermediate Similarity	NPC231888
0.8218	Intermediate Similarity	NPC290276
0.8091	Intermediate Similarity	NPC147032
0.7745	Intermediate Similarity	NPC28069
0.7604	Intermediate Similarity	NPC162925
0.7579	Intermediate Similarity	NPC307400
0.7579	Intermediate Similarity	NPC27289
0.7573	Intermediate Similarity	NPC77651
0.7396	Intermediate Similarity	NPC143421
0.7297	Intermediate Similarity	NPC471024
0.7292	Intermediate Similarity	NPC477319
0.7273	Intermediate Similarity	NPC123204
0.7245	Intermediate Similarity	NPC290012
0.7041	Intermediate Similarity	NPC472204
0.701	Intermediate Similarity	NPC267592
0.7	Intermediate Similarity	NPC183888
0.7	Intermediate Similarity	NPC259294
0.697	Remote Similarity	NPC483170
0.6957	Remote Similarity	NPC146380
0.6909	Remote Similarity	NPC471025
0.6842	Remote Similarity	NPC113745
0.6842	Remote Similarity	NPC477320
0.6842	Remote Similarity	NPC477323
0.6842	Remote Similarity	NPC477325
0.6842	Remote Similarity	NPC609436
0.6832	Remote Similarity	NPC126685
0.6701	Remote Similarity	NPC89843
0.67	Remote Similarity	NPC119583
0.6667	Remote Similarity	NPC87153
0.6598	Remote Similarity	NPC604005
0.6598	Remote Similarity	NPC605014
0.6569	Remote Similarity	NPC169345
0.6569	Remote Similarity	NPC115013
0.63	Remote Similarity	NPC477326
0.619	Remote Similarity	NPC184915
0.619	Remote Similarity	NPC224953
0.6122	Remote Similarity	NPC281563
0.6102	Remote Similarity	NPC471026
0.6095	Remote Similarity	NPC477317
0.6095	Remote Similarity	NPC477318
0.6075	Remote Similarity	NPC44782
0.6019	Remote Similarity	NPC146992
0.6019	Remote Similarity	NPC85759
0.6	Remote Similarity	NPC22742
0.6	Remote Similarity	NPC477346
0.5905	Remote Similarity	NPC294748
0.5882	Remote Similarity	NPC477331
0.5825	Remote Similarity	NPC477344
0.5825	Remote Similarity	NPC600446
0.5825	Remote Similarity	NPC605013
0.581	Remote Similarity	NPC472205
0.5794	Remote Similarity	NPC238056
0.5769	Remote Similarity	NPC109887
0.5728	Remote Similarity	NPC478734
0.566	Remote Similarity	NPC173328
0.5636	Remote Similarity	NPC269318
0.5619	Remote Similarity	NPC478733
0.5545	Remote Similarity	NPC472200
0.5524	Remote Similarity	NPC158302
0.5514	Remote Similarity	NPC297768
0.55	Remote Similarity	NPC477350
0.5463	Remote Similarity	NPC186992
0.5455	Remote Similarity	NPC606819
0.5439	Remote Similarity	NPC475241
0.5413	Remote Similarity	NPC238264
0.5413	Remote Similarity	NPC476087
0.5413	Remote Similarity	NPC475667
0.5413	Remote Similarity	NPC477345
0.5405	Remote Similarity	NPC163409
0.5385	Remote Similarity	NPC477349
0.5364	Remote Similarity	NPC478732
0.534	Remote Similarity	NPC477329
0.5323	Remote Similarity	NPC472352
0.5315	Remote Similarity	NPC475270
0.5315	Remote Similarity	NPC475327
0.5283	Remote Similarity	NPC477332
0.5243	Remote Similarity	NPC477330
0.5242	Remote Similarity	NPC600940
0.5175	Remote Similarity	NPC475164
0.5149	Remote Similarity	NPC478729
0.5135	Remote Similarity	NPC478726
0.513	Remote Similarity	NPC478727
0.5096	Remote Similarity	NPC477328
0.5043	Remote Similarity	NPC478728

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC198918 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5153
0.1-0.2	3942
0.2-0.3	54
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