NPASS Compound

Natural Product: NPC484942

Natural Product ID	NPC484942
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	PKRLARFUAPVOTA-OAANSGSRSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44566337
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 2D 203213 0 0 0 0 0 0 0 0999 V2000 7.8086 -0.8479 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 6.7981 1.9284 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 4.2395 1.4772 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 5.9095 -0.5130 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 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 -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 -0.4895 2.7762 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 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.5981 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 -2.3405 -9.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -11.0407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 -8.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -10.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 -11.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -12.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -13.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 -14.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -13.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2181 -13.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6277 -12.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 -12.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -15.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -15.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -13.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 -8.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 3.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 5.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 6.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 7.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 5.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 6.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3086 6.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0481 7.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1972 8.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6067 8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8672 6.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 5.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1067 8.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9472 10.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4472 10.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1867 11.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3358 12.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7453 12.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0058 10.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7558 9.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5058 7.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8567 9.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2453 12.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0858 13.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4367 12.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 9.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 3.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 3.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 5.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 7.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 7.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 7.4809 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 4.2395 6.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 9.2929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 8.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 5.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 1.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5586 -2.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1076 -0.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5096 -1.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4681 0.9642 0.0000 H 0 0 0 0 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10.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5746 14.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0228 14.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8842 10.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3402 4.7031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5389 1.2744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 4.5512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5708 4.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5584 7.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 8.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0614 8.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 8.9809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.9809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 8.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 10.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2640 8.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4639 6.4964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3402 3.0073 0.0000 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 6 8 1 0 8 9 1 0 9 10 2 0 11 9 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 1 33 35 1 0 35 36 1 0 36 37 1 0 35 38 1 6 38 39 1 0 28 40 1 0 40 41 2 0 40 42 1 0 27 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 48 51 1 0 47 52 1 0 46 53 1 0 45 54 1 0 26 55 1 0 5 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 60 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 68 71 1 0 67 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 77 80 1 0 76 81 1 0 75 82 1 0 74 83 1 0 66 84 1 0 59 85 1 0 58 86 1 0 4 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 92 95 1 0 91 96 1 0 90 97 1 0 89 98 1 0 3 99 1 0 7 2 1 0 37 11 1 0 51 44 1 0 63 57 1 0 70 65 1 0 80 73 1 0 95 88 1 0 18 11 1 0 35 19 1 0 33 22 1 0 30 23 1 0 1100 1 0 1101 1 0 1102 1 0 2103 1 6 3104 1 6 4105 1 6 5106 1 1 6107 1 6 12108 1 0 12109 1 0 13110 1 0 13111 1 0 15112 1 0 15113 1 0 15114 1 0 16115 1 0 16116 1 0 16117 1 0 17118 1 0 17119 1 0 18120 1 1 20121 1 0 21122 1 0 21123 1 0 22124 1 6 24125 1 0 24126 1 0 24127 1 0 25128 1 0 25129 1 0 26130 1 6 27131 1 0 29132 1 0 29133 1 0 29134 1 0 30135 1 6 31136 1 0 31137 1 0 32138 1 0 32139 1 0 34140 1 0 34141 1 0 34142 1 0 36143 1 0 36144 1 0 37145 1 0 37146 1 0 38147 1 0 38148 1 0 39149 1 0 42150 1 0 44151 1 6 45152 1 1 46153 1 6 47154 1 1 48155 1 6 49156 1 0 49157 1 0 50158 1 0 52159 1 0 53160 1 0 54161 1 0 55162 1 0 57163 1 1 58164 1 6 59165 1 6 60166 1 1 61167 1 1 62168 1 0 62169 1 0 62170 1 0 65171 1 6 66172 1 1 67173 1 6 68174 1 1 69175 1 0 69176 1 0 71177 1 0 73178 1 6 74179 1 1 75180 1 6 76181 1 6 77182 1 6 78183 1 0 78184 1 0 79185 1 0 81186 1 0 82187 1 0 83188 1 0 84189 1 0 85190 1 0 86191 1 0 88192 1 1 89193 1 6 90194 1 1 91195 1 6 92196 1 1 93197 1 0 93198 1 0 94199 1 0 96200 1 0 97201 1 0 98202 1 0 99203 1 0 M END

Standard InCHIKey	PKRLARFUAPVOTA-OAANSGSRSA-N
Standard InCHI	InChI=1S/C65H104O34/c1-23-34(72)49(96-55-43(81)39(77)36(74)30(19-67)92-55)50(97-53-45(83)41(79)47(24(2)90-53)94-52-46(84)48(28(71)21-88-52)95-54-42(80)38(76)35(73)29(18-66)91-54)57(89-23)99-59(87)64-13-12-60(3,4)16-26(64)25-8-9-32-61(5)17-27(70)51(98-56-44(82)40(78)37(75)31(20-68)93-56)63(7,58(85)86)33(61)10-11-62(32,6)65(25,22-69)15-14-64/h8,23-24,26-57,66-84H,9-22H2,1-7H3,(H,85,86)/t23-,24-,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?,52+,53+,54+,55+,56+,57+,61-,62-,63+,64+,65+/m1/s1
SMILES	C[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)C[C@@H](C([C@](C)([C@@H]4CC[C@@]3(C)[C@@]2(CC1)CO)C(=O)O)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[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)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
NPO13775	Polygala amarella	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10395523]
NPO13775	Polygala amarella	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13775	Polygala amarella	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13775	Polygala amarella	Species	Polygalaceae	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
Activity	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.	Activity	=	60.0	%	PMID[10395523]

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 NPC484942 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	23455
0.1-0.2	22568
0.2-0.3	2937
0.3-0.4	663
0.4-0.5	202
0.5-0.6	25
0.6-0.7	4
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8264	Intermediate Similarity	NPC478825
0.7244	Intermediate Similarity	NPC478823
0.6977	Remote Similarity	NPC478824
0.6496	Remote Similarity	NPC478822
0.6231	Remote Similarity	NPC487505
0.6061	Remote Similarity	NPC484943
0.5764	Remote Similarity	NPC475368
0.553	Remote Similarity	NPC300419
0.55	Remote Similarity	NPC37860
0.5474	Remote Similarity	NPC237191
0.5455	Remote Similarity	NPC293031
0.539	Remote Similarity	NPC144644
0.539	Remote Similarity	NPC170407
0.5378	Remote Similarity	NPC209894
0.5366	Remote Similarity	NPC475516
0.5352	Remote Similarity	NPC70809
0.5347	Remote Similarity	NPC68767
0.529	Remote Similarity	NPC85154
0.5282	Remote Similarity	NPC33068
0.5271	Remote Similarity	NPC609763
0.5255	Remote Similarity	NPC191827
0.5227	Remote Similarity	NPC96641
0.5227	Remote Similarity	NPC163183
0.5149	Remote Similarity	NPC75287
0.5145	Remote Similarity	NPC475160
0.5145	Remote Similarity	NPC473714
0.5143	Remote Similarity	NPC476068
0.5105	Remote Similarity	NPC481081
0.5103	Remote Similarity	NPC224381
0.5042	Remote Similarity	NPC604133
0.5031	Remote Similarity	NPC485563

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC484942 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7020
0.1-0.2	2066
0.2-0.3	63
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