NPASS Compound

Natural Product: NPC606917

Natural Product ID	NPC606917
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	BIFRDWYFLXYEGO-CJJSJBDISA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL4163274
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 123125 0 0 0 0 0 0 0 0999 V2000 -0.8615 7.1123 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 6.3240 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 5.0508 0.2089 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1447 5.2533 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0596 3.9536 -0.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0400 3.6334 0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 4.1805 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 5.0789 -0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 3.8431 1.1516 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0137 4.1027 2.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 2.4784 1.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 2.1173 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 3.0462 2.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 0.8014 1.5440 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3397 0.8150 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 1.4845 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2826 2.8062 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8341 3.4011 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0323 2.6878 -2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6659 1.3569 -2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 0.7677 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2715 -0.0482 0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 -1.1770 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 -1.4097 2.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 -2.1062 -0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9277 -2.6958 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 -3.6521 -2.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -2.9095 -2.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -4.0921 -2.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -3.0414 0.5712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 -2.8635 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 -1.8609 -0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 -3.5973 1.3377 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1956 -3.5116 2.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 -4.1024 3.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 -2.1292 3.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 -2.9637 1.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 -3.4685 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -4.5435 1.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 -2.7526 0.9203 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2152 -3.6945 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 -4.4916 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3612 -5.7347 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 -6.4933 -1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 -5.9956 -3.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9142 -4.7434 -3.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 -4.0095 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -1.6493 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 -0.3808 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 -0.2749 1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3131 0.7535 -0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7119 1.5206 -0.4964 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0466 1.9792 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 0.6567 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1000 1.3167 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 1.8025 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 2.8713 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 2.8175 -1.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 6.4282 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 7.9727 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 7.5169 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9525 6.9837 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 6.2957 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 4.6180 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 4.4918 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 6.2556 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0296 5.0951 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 4.4347 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 2.9411 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 4.5920 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 3.9932 3.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 3.4987 2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 5.1670 2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 1.7351 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 0.3306 2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7296 1.2318 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6971 -0.2530 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1685 3.4356 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 4.4483 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4517 3.0899 -2.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8151 0.7759 -2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8514 -0.2583 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 0.1541 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2289 -1.4747 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 -3.1750 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 -1.8709 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 -4.5318 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -3.4766 -3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -1.9220 -3.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -2.8666 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4287 -4.2960 -2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -4.9625 -3.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 -3.2778 -3.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -3.8355 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 -4.6845 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 -4.1421 3.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -5.0192 2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 -4.4424 4.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -3.3984 3.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6894 -2.2404 4.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 -1.6127 2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 -1.5287 3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6414 -2.0828 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 -2.3340 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5115 -4.3853 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1901 -3.1360 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1163 -6.2285 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 -7.4674 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 -6.5559 -3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1173 -4.3875 -4.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6447 -3.0345 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 -1.7675 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 0.4414 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5166 2.3848 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 1.2064 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7526 2.8297 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1228 2.4023 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4764 0.3261 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8105 -0.2867 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8467 0.4935 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3705 1.9153 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1604 1.9933 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 1.8360 0.9216 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 14 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 25 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 33 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 40 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 51 56 1 0 56 57 1 0 57 58 2 0 57 5 1 0 21 16 1 0 47 42 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 1 4 65 1 0 4 66 1 0 4 67 1 0 5 68 1 6 6 69 1 0 9 70 1 6 10 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 14 75 1 1 15 76 1 0 15 77 1 0 17 78 1 0 18 79 1 0 19 80 1 0 20 81 1 0 21 82 1 0 22 83 1 0 25 84 1 6 26 85 1 0 26 86 1 0 27 87 1 0 28 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 33 95 1 6 34 96 1 0 35 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 36102 1 0 37103 1 0 40104 1 1 41105 1 0 41106 1 0 43107 1 0 44108 1 0 45109 1 0 46110 1 0 47111 1 0 48112 1 0 51113 1 6 52114 1 6 53115 1 0 53116 1 0 53117 1 0 54118 1 0 54119 1 0 55120 1 0 55121 1 0 55122 1 0 56123 1 0 M END

Standard InCHIKey	BIFRDWYFLXYEGO-CJJSJBDISA-N
Standard InCHI	InChI=1S/C44H65N7O7/c1-10-27(7)36-43(57)48-34(24-31-20-16-13-17-21-31)41(55)49-35(26(5)6)42(56)47-32(22-25(3)4)40(54)46-33(23-30-18-14-12-15-19-30)39(53)45-29(9)38(52)50-37(28(8)11-2)44(58)51-36/h12-21,25-29,32-37H,10-11,22-24H2,1-9H3,(H,45,53)(H,46,54)(H,47,56)(H,48,57)(H,49,55)(H,50,52)(H,51,58)/t27-,28-,29-,32-,33+,34+,35-,36-,37-/m1/s1
SMILES	CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC1=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
NPO49145	Mortierella sp.	Species	Mortierellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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	2
Activity	9
Ratio	1

Activity Type	# Activity
Cell line	3
Organism	7
Unchecked	2

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
NPT1160	Cell line	BJ	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[28921982]
NPT83	Cell line	MCF7	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[28921982]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1310.0	nM	PMID[36793432]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[28921982]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	940.0	nM	PMID[36793432]
NPT28438	Unchecked	Unchecked	n.a.	Ratio	=	0.7	n.a.	PMID[36793432]
NPT20	Organism	Candida albicans	Candida albicans	Activity	n.a.	n.a.	n.a.	PMID[28921982]
NPT5312	Organism	Staphylococcus warneri	Staphylococcus warneri	Activity	n.a.	n.a.	n.a.	PMID[28921982]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Activity	n.a.	n.a.	n.a.	PMID[28921982]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	n.a.	n.a.	n.a.	PMID[28921982]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	Activity	n.a.	n.a.	n.a.	PMID[28921982]
NPT29584	Cell line	Keratinocyte	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[28921982]

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 NPC606917 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	26909
0.1-0.2	21764
0.2-0.3	932
0.3-0.4	160
0.4-0.5	57
0.5-0.6	17
0.6-0.7	7
0.7-0.8	0
0.8-0.85	1
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8958	High Similarity	NPC605567
0.8542	High Similarity	NPC600079
0.8542	High Similarity	NPC602452
0.8542	High Similarity	NPC607209
0.8214	Intermediate Similarity	NPC609985
0.75	Intermediate Similarity	NPC473501
0.75	Intermediate Similarity	NPC606945
0.7321	Intermediate Similarity	NPC608836
0.6923	Remote Similarity	NPC601721
0.6875	Remote Similarity	NPC602289
0.6615	Remote Similarity	NPC600428
0.6607	Remote Similarity	NPC603846
0.6429	Remote Similarity	NPC601302
0.6269	Remote Similarity	NPC600414
0.6	Remote Similarity	NPC600760
0.597	Remote Similarity	NPC604706
0.5833	Remote Similarity	NPC610863
0.5738	Remote Similarity	NPC607773
0.5672	Remote Similarity	NPC604624
0.5522	Remote Similarity	NPC602991
0.5507	Remote Similarity	NPC607589
0.5469	Remote Similarity	NPC603608
0.5417	Remote Similarity	NPC608916
0.5373	Remote Similarity	NPC610520
0.5303	Remote Similarity	NPC610885
0.5286	Remote Similarity	NPC600670
0.5224	Remote Similarity	NPC611366
0.5217	Remote Similarity	NPC601542
0.5132	Remote Similarity	NPC476990
0.5088	Remote Similarity	NPC606499
0.507	Remote Similarity	NPC605681
0.5063	Remote Similarity	NPC603507

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC606917 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3533
0.1-0.2	5374
0.2-0.3	243
0.3-0.4	0
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