NPASS Compound

Structure

CID97078 OpenBabel06191715432D 63 65 0 0 1 0 0 0 0 0999 V2000 12.0300 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6907 0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -3.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3983 -7.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -6.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3821 -0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0126 -5.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -7.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2587 -0.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0496 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8816 -0.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8816 -6.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7518 -2.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5887 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2864 -0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -4.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 -6.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0496 -6.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2460 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0023 0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7518 -3.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 -6.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5887 -0.8348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0887 -4.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0837 -6.7058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2177 -0.1277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0126 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 -6.9647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5106 -0.8348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5980 -1.4247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9239 -0.3827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0544 -1.3741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2611 -1.9829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6628 -1.6002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0837 0.3723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0887 -1.7009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6256 -1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3475 -3.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 -0.6088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8544 -2.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5427 -1.8916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8652 -1.8407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 -0.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 -7.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 -1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 -2.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -2.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3390 -3.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1384 -3.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 1.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -0.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8820 -2.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3475 -2.6668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2429 -0.2674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 32 1 0 0 0 0 11 49 1 0 0 0 0 12 58 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 30 2 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 32 2 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 21 29 1 0 0 0 0 22 29 2 0 0 0 0 22 33 1 0 0 0 0 23 28 2 0 0 0 0 23 36 1 0 0 0 0 24 51 1 0 0 0 0 25 35 2 0 0 0 0 25 63 1 0 0 0 0 30 43 1 0 0 0 0 31 7 1 6 0 0 0 31 44 1 0 0 0 0 32 46 1 0 0 0 0 33 9 1 1 0 0 0 33 36 1 0 0 0 0 34 10 1 6 0 0 0 34 37 1 0 0 0 0 34 43 1 0 0 0 0 35 50 1 0 0 0 0 36 52 1 1 0 0 0 37 59 1 1 0 0 0 38 20 1 6 0 0 0 38 45 1 0 0 0 0 38 61 1 0 0 0 0 39 24 1 1 0 0 0 39 40 1 0 0 0 0 39 60 1 0 0 0 0 40 41 1 0 0 0 0 40 53 1 6 0 0 0 41 42 1 0 0 0 0 41 54 1 1 0 0 0 42 47 1 0 0 0 0 42 55 1 6 0 0 0 43 58 1 6 0 0 0 44 35 1 1 0 0 0 44 62 1 0 0 0 0 45 50 2 0 0 0 0 45 63 1 0 0 0 0 46 56 2 0 0 0 0 46 62 1 0 0 0 0 47 59 1 1 0 0 0 47 60 1 0 0 0 0 48 49 2 3 0 0 0 48 57 1 0 0 0 0 48 61 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	900.48
Volume:	930.079
LogP:	4.544
LogD:	3.762
LogS:	-4.414
# Rotatable Bonds:	11
TPSA:	206.36
# H-Bond Aceptor:	14
# H-Bond Donor:	6
# Rings:	3
# Heavy Atoms:	15

MedChem Properties

QED Drug-Likeness Score:	0.14
Synthetic Accessibility Score:	6.673
Fsp3:	0.604
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.189
MDCK Permeability:	1.2920192602905445e-05
Pgp-inhibitor:	0.958
Pgp-substrate:	0.998
Human Intestinal Absorption (HIA):	0.186
20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.929

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004
Plasma Protein Binding (PPB):	99.94789123535156%
Volume Distribution (VD):	1.744
Pgp-substrate:	10.423234939575195%

ADMET: Metabolism

CYP1A2-inhibitor:	0.034
CYP1A2-substrate:	0.144
CYP2C19-inhibitor:	0.57
CYP2C19-substrate:	0.67
CYP2C9-inhibitor:	0.693
CYP2C9-substrate:	0.026
CYP2D6-inhibitor:	0.48
CYP2D6-substrate:	0.053
CYP3A4-inhibitor:	0.947
CYP3A4-substrate:	0.853

ADMET: Excretion

Clearance (CL):	1.35
Half-life (T1/2):	0.038

ADMET: Toxicity

hERG Blockers:	0.135
Human Hepatotoxicity (H-HT):	0.99
Drug-inuced Liver Injury (DILI):	0.923
AMES Toxicity:	0.369
Rat Oral Acute Toxicity:	0.071
Maximum Recommended Daily Dose:	0.345
Skin Sensitization:	0.181
Carcinogencity:	0.061
Eye Corrosion:	0.003
Eye Irritation:	0.006
Respiratory Toxicity:	0.429

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC97078

Natural Product ID:	NPC97078
*Common Name:**	Archazolid E
IUPAC Name:	[(1S)-1-[4-[(2S,3S,4E,6E,8S,9S,10R,11E,13Z,15Z,17S,18S,19E,22E)-18-hydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate
Synonyms:	Archazolid E
Standard InCHIKey:	JOMXBNJRLRZHRP-OUEDXNQNSA-N
Standard InCHI:	InChI=1S/C48H72N2O12S/c1-26(2)20-38(61-48(57)49-11)45-50-35(25-63-45)44-31(7)15-13-14-30(6)43(58-12)34(10)37(59-47-42(55)41(54)40(53)39(24-51)60-47)19-17-27(3)21-29(5)22-33(9)36(52)23-28(4)16-18-32(8)46(56)62-44/h13-15,17-19,21-23,25-26,31,33-34,36-44,47,51-55H,16,20,24H2,1-12H3,(H,49,57)/b15-13+,19-17+,27-21-,28-23+,29-22-,30-14+,32-18+/t31-,33-,34-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1
SMILES:	CC(C)C[C@@H](c1nc(cs1)[C@@H]1[C@@H](C)/C=C/C=C(C)/[C@H]([C@@H](C)[C@@H](/C=C/C(=CC(=C/[C@H](C)[C@@H](/C=C(C)/C/C=C(C)/C(=O)O1)O)C)/C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)OC(=NC)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL1784268
PubChem CID:	53356514
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000147] Macrolides and analogues

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO32450	Archangium violaceum	Species	Archangiaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21513292]
NPO166	Archangium gephyra	Species	Archangiaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21513292]
NPO30504	Cystobacter violaceus	Species	Archangiaceae	Bacteria	n.a.	latex	n.a.	PMID[21513292]
NPO166	Archangium gephyra	Species	Archangiaceae	Bacteria	n.a.	latex	n.a.	PMID[21513292]
NPO166	Archangium gephyra	Species	Archangiaceae	Bacteria	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	NP ID	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
GI50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1460	Cell Line	L929	Mus musculus	GI50	=	510.0	nM	PMID[496449]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC97078 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	168
0.1-0.2	1045
0.2-0.3	5402
0.3-0.4	26019
0.4-0.5	9454
0.5-0.6	528
0.6-0.7	75
0.7-0.8	0
0.8-0.85	0
0.85-0.9	3
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC101980
1.0	High Similarity	NPC470146
0.9079	High Similarity	NPC119481
0.9013	High Similarity	NPC473398
0.8882	High Similarity	NPC319751
0.7069	Intermediate Similarity	NPC127775
0.7024	Intermediate Similarity	NPC190329
0.6919	Remote Similarity	NPC21449
0.6919	Remote Similarity	NPC474080
0.6919	Remote Similarity	NPC157194
0.6919	Remote Similarity	NPC474079
0.6919	Remote Similarity	NPC474102
0.6919	Remote Similarity	NPC475683
0.6897	Remote Similarity	NPC224609
0.6897	Remote Similarity	NPC268063
0.686	Remote Similarity	NPC474068
0.686	Remote Similarity	NPC82436
0.686	Remote Similarity	NPC474103
0.686	Remote Similarity	NPC474064
0.6839	Remote Similarity	NPC61667
0.6839	Remote Similarity	NPC45576
0.6839	Remote Similarity	NPC154873
0.6839	Remote Similarity	NPC252616
0.6839	Remote Similarity	NPC109498
0.6839	Remote Similarity	NPC163147
0.6839	Remote Similarity	NPC474090
0.6839	Remote Similarity	NPC32583
0.6836	Remote Similarity	NPC231110
0.6798	Remote Similarity	NPC312887
0.6782	Remote Similarity	NPC475737
0.6782	Remote Similarity	NPC185665
0.6782	Remote Similarity	NPC474094
0.6782	Remote Similarity	NPC474067
0.678	Remote Similarity	NPC52587
0.678	Remote Similarity	NPC474538
0.6743	Remote Similarity	NPC474515
0.6743	Remote Similarity	NPC206724
0.6714	Remote Similarity	NPC469858
0.6686	Remote Similarity	NPC474069
0.6667	Remote Similarity	NPC212214
0.6667	Remote Similarity	NPC202591
0.6667	Remote Similarity	NPC329961
0.6629	Remote Similarity	NPC21126
0.6608	Remote Similarity	NPC469801
0.6598	Remote Similarity	NPC165538
0.658	Remote Similarity	NPC122427
0.6578	Remote Similarity	NPC161242
0.6559	Remote Similarity	NPC473704
0.6519	Remote Similarity	NPC210424
0.6505	Remote Similarity	NPC134480
0.6489	Remote Similarity	NPC475534
0.6489	Remote Similarity	NPC476080
0.6486	Remote Similarity	NPC476103
0.6464	Remote Similarity	NPC216720
0.6437	Remote Similarity	NPC475390
0.6432	Remote Similarity	NPC24990
0.6429	Remote Similarity	NPC56058
0.6429	Remote Similarity	NPC522
0.6421	Remote Similarity	NPC229160
0.6421	Remote Similarity	NPC263485
0.6421	Remote Similarity	NPC25316
0.6409	Remote Similarity	NPC315252
0.6368	Remote Similarity	NPC475330
0.6353	Remote Similarity	NPC474070
0.6341	Remote Similarity	NPC475568
0.6335	Remote Similarity	NPC174652
0.6325	Remote Similarity	NPC475604
0.6324	Remote Similarity	NPC475554
0.6316	Remote Similarity	NPC132662
0.628	Remote Similarity	NPC475350
0.628	Remote Similarity	NPC145178
0.628	Remote Similarity	NPC14877
0.6223	Remote Similarity	NPC164006
0.619	Remote Similarity	NPC251036
0.6131	Remote Similarity	NPC89592
0.6084	Remote Similarity	NPC267605
0.6	Remote Similarity	NPC135558
0.5988	Remote Similarity	NPC74917
0.5954	Remote Similarity	NPC120917
0.5943	Remote Similarity	NPC313966
0.5943	Remote Similarity	NPC314254
0.5938	Remote Similarity	NPC475196
0.5916	Remote Similarity	NPC30527
0.5893	Remote Similarity	NPC51692
0.5879	Remote Similarity	NPC214375
0.5839	Remote Similarity	NPC279383
0.5839	Remote Similarity	NPC268327
0.5839	Remote Similarity	NPC273215
0.5839	Remote Similarity	NPC295444
0.5838	Remote Similarity	NPC14101
0.5837	Remote Similarity	NPC315126
0.5837	Remote Similarity	NPC314774
0.5802	Remote Similarity	NPC475988
0.58	Remote Similarity	NPC96016
0.5779	Remote Similarity	NPC161143
0.5743	Remote Similarity	NPC328798
0.5729	Remote Similarity	NPC473886
0.5728	Remote Similarity	NPC474905
0.5685	Remote Similarity	NPC475455
0.5683	Remote Similarity	NPC477556
0.5659	Remote Similarity	NPC127647
0.5652	Remote Similarity	NPC474891
0.5652	Remote Similarity	NPC239660
0.5652	Remote Similarity	NPC106235
0.5636	Remote Similarity	NPC477554
0.5636	Remote Similarity	NPC324815
0.5625	Remote Similarity	NPC300139
0.5625	Remote Similarity	NPC233431
0.5602	Remote Similarity	NPC477553

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC97078 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	122
0.1-0.2	411
0.2-0.3	1355
0.3-0.4	5209
0.4-0.5	1921
0.5-0.6	125
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	Drug ID	Developmental Stage
0.6782	Remote Similarity	NPD6907	Phase 2
0.6629	Remote Similarity	NPD6910	Phase 3
0.6522	Remote Similarity	NPD6916	Clinical (unspecified phase)
0.6444	Remote Similarity	NPD6911	Discontinued
0.6406	Remote Similarity	NPD7806	Phase 2
0.6389	Remote Similarity	NPD6915	Approved
0.6358	Remote Similarity	NPD9579	Approved
0.6198	Remote Similarity	NPD2957	Phase 2
0.6066	Remote Similarity	NPD5189	Clinical (unspecified phase)
0.6047	Remote Similarity	NPD1083	Clinical (unspecified phase)
0.6	Remote Similarity	NPD5634	Approved
0.5953	Remote Similarity	NPD7496	Phase 2
0.5939	Remote Similarity	NPD7977	Clinical (unspecified phase)
0.5877	Remote Similarity	NPD8071	Approved
0.5815	Remote Similarity	NPD3074	Discontinued
0.5793	Remote Similarity	NPD7505	Discontinued
0.5775	Remote Similarity	NPD8260	Approved
0.5742	Remote Similarity	NPD7896	Approved
0.5652	Remote Similarity	NPD8339	Clinical (unspecified phase)
0.5636	Remote Similarity	NPD3328	Phase 2
0.5622	Remote Similarity	NPD6270	Approved
0.5604	Remote Similarity	NPD6751	Clinical (unspecified phase)

Bioactivity similarity: Similar Natural Products in NPASS

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