NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	248.14
Volume:	272.628
LogP:	3.609
LogD:	2.608
LogS:	-2.712
# Rotatable Bonds:	3
TPSA:	60.69
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	3

MedChem Properties

QED Drug-Likeness Score:	0.434
Synthetic Accessibility Score:	3.657
Fsp3:	0.333
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	1
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.743
MDCK Permeability:	2.3739657990518026e-05
Pgp-inhibitor:	0.008
Pgp-substrate:	0.277
Human Intestinal Absorption (HIA):	0.005
20% Bioavailability (F20%):	0.351
30% Bioavailability (F30%):	0.404

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.052
Plasma Protein Binding (PPB):	98.93704986572266%
Volume Distribution (VD):	2.565
Pgp-substrate:	1.6967686414718628%

ADMET: Metabolism

CYP1A2-inhibitor:	0.319
CYP1A2-substrate:	0.938
CYP2C19-inhibitor:	0.058
CYP2C19-substrate:	0.574
CYP2C9-inhibitor:	0.165
CYP2C9-substrate:	0.823
CYP2D6-inhibitor:	0.519
CYP2D6-substrate:	0.837
CYP3A4-inhibitor:	0.046
CYP3A4-substrate:	0.466

ADMET: Excretion

Clearance (CL):	8.758
Half-life (T1/2):	0.816

ADMET: Toxicity

hERG Blockers:	0.03
Human Hepatotoxicity (H-HT):	0.304
Drug-inuced Liver Injury (DILI):	0.031
AMES Toxicity:	0.066
Rat Oral Acute Toxicity:	0.408
Maximum Recommended Daily Dose:	0.938
Skin Sensitization:	0.955
Carcinogencity:	0.166
Eye Corrosion:	0.003
Eye Irritation:	0.879
Respiratory Toxicity:	0.92

Download Data

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

Natural Product: NPC150162

Natural Product ID:	NPC150162
*Common Name:**	Rigidone
IUPAC Name:	n.a.
Synonyms:	Rigidone
Standard InCHIKey:	FVXKLVZJMMKIKS-JTQLQIEISA-N
Standard InCHI:	InChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)13-12(16)8-11(4)14(17)15(13)18/h6,8,10,16H,5,7H2,1-4H3/t10-/m0/s1
SMILES:	CC(=CCC[C@H](C)C1=C(C=C(C)C(=O)C1=O)O)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL454185
PubChem CID:	n.a.
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001550] Sesquiterpenoids

*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
NPO20674	Pseudopterogorgia rigida	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[9090873]
NPO20674	Pseudopterogorgia rigida	Species	Gorgoniidae	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	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
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6397	Individual Protein	Macrophage scavenger receptor types I and II	Homo sapiens	IC50	=	5600.0	nM	PMID[469651]

☑ 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 NPC150162 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	159
0.1-0.2	1543
0.2-0.3	8774
0.3-0.4	18474
0.4-0.5	8991
0.5-0.6	3691
0.6-0.7	908
0.7-0.8	153
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.8088	Intermediate Similarity	NPC474060
0.7857	Intermediate Similarity	NPC21944
0.7857	Intermediate Similarity	NPC288667
0.7808	Intermediate Similarity	NPC316324
0.7797	Intermediate Similarity	NPC32351
0.7794	Intermediate Similarity	NPC278895
0.7778	Intermediate Similarity	NPC476346
0.7746	Intermediate Similarity	NPC56747
0.7746	Intermediate Similarity	NPC109576
0.7746	Intermediate Similarity	NPC130016
0.7746	Intermediate Similarity	NPC180015
0.7742	Intermediate Similarity	NPC275472
0.7727	Intermediate Similarity	NPC190049
0.7727	Intermediate Similarity	NPC167256
0.7705	Intermediate Similarity	NPC45283
0.7705	Intermediate Similarity	NPC268564
0.7705	Intermediate Similarity	NPC474141
0.7671	Intermediate Similarity	NPC110725
0.7647	Intermediate Similarity	NPC142423
0.7647	Intermediate Similarity	NPC308294
0.7612	Intermediate Similarity	NPC212210
0.7606	Intermediate Similarity	NPC133253
0.7576	Intermediate Similarity	NPC64985
0.7571	Intermediate Similarity	NPC469914
0.7538	Intermediate Similarity	NPC143834
0.7538	Intermediate Similarity	NPC276764
0.7538	Intermediate Similarity	NPC472304
0.75	Intermediate Similarity	NPC176819
0.75	Intermediate Similarity	NPC58970
0.75	Intermediate Similarity	NPC193695
0.75	Intermediate Similarity	NPC163984
0.75	Intermediate Similarity	NPC251118
0.75	Intermediate Similarity	NPC153660
0.7467	Intermediate Similarity	NPC189485
0.7467	Intermediate Similarity	NPC169095
0.7467	Intermediate Similarity	NPC475994
0.7465	Intermediate Similarity	NPC203819
0.7463	Intermediate Similarity	NPC32285
0.7463	Intermediate Similarity	NPC288253
0.7463	Intermediate Similarity	NPC165695
0.7432	Intermediate Similarity	NPC151622
0.7432	Intermediate Similarity	NPC472305
0.7432	Intermediate Similarity	NPC7629
0.7429	Intermediate Similarity	NPC310992
0.7424	Intermediate Similarity	NPC127582
0.7419	Intermediate Similarity	NPC37644
0.7403	Intermediate Similarity	NPC275766
0.7397	Intermediate Similarity	NPC122244
0.7397	Intermediate Similarity	NPC213223
0.7391	Intermediate Similarity	NPC166791
0.7391	Intermediate Similarity	NPC322035
0.7391	Intermediate Similarity	NPC100719
0.7385	Intermediate Similarity	NPC27610
0.7385	Intermediate Similarity	NPC56905
0.7385	Intermediate Similarity	NPC311852
0.7368	Intermediate Similarity	NPC27817
0.7353	Intermediate Similarity	NPC4638
0.7344	Intermediate Similarity	NPC473733
0.7342	Intermediate Similarity	NPC87552
0.7333	Intermediate Similarity	NPC471061
0.7333	Intermediate Similarity	NPC34110
0.7333	Intermediate Similarity	NPC86917
0.7333	Intermediate Similarity	NPC97377
0.7324	Intermediate Similarity	NPC67608
0.7324	Intermediate Similarity	NPC136473
0.7313	Intermediate Similarity	NPC317025
0.7313	Intermediate Similarity	NPC317177
0.7313	Intermediate Similarity	NPC326645
0.7313	Intermediate Similarity	NPC213152
0.7313	Intermediate Similarity	NPC329416
0.7313	Intermediate Similarity	NPC97322
0.7308	Intermediate Similarity	NPC469805
0.7308	Intermediate Similarity	NPC469806
0.7308	Intermediate Similarity	NPC469804
0.7308	Intermediate Similarity	NPC469799
0.7302	Intermediate Similarity	NPC202850
0.7302	Intermediate Similarity	NPC63396
0.7286	Intermediate Similarity	NPC254886
0.7286	Intermediate Similarity	NPC475523
0.7273	Intermediate Similarity	NPC96551
0.7273	Intermediate Similarity	NPC285594
0.7273	Intermediate Similarity	NPC469798
0.7273	Intermediate Similarity	NPC259261
0.7273	Intermediate Similarity	NPC469797
0.726	Intermediate Similarity	NPC247586
0.726	Intermediate Similarity	NPC275098
0.7258	Intermediate Similarity	NPC471751
0.7246	Intermediate Similarity	NPC470329
0.7237	Intermediate Similarity	NPC62336
0.7231	Intermediate Similarity	NPC115385
0.7222	Intermediate Similarity	NPC316029
0.7215	Intermediate Similarity	NPC3856
0.7215	Intermediate Similarity	NPC279639
0.7213	Intermediate Similarity	NPC228776
0.7206	Intermediate Similarity	NPC477830
0.72	Intermediate Similarity	NPC19907
0.72	Intermediate Similarity	NPC263582
0.72	Intermediate Similarity	NPC1254
0.7188	Intermediate Similarity	NPC188789
0.7183	Intermediate Similarity	NPC188292
0.7183	Intermediate Similarity	NPC155198
0.7183	Intermediate Similarity	NPC260474
0.7183	Intermediate Similarity	NPC87141
0.7179	Intermediate Similarity	NPC470298
0.7167	Intermediate Similarity	NPC91962
0.7164	Intermediate Similarity	NPC25853
0.7143	Intermediate Similarity	NPC308038
0.7143	Intermediate Similarity	NPC295777
0.7143	Intermediate Similarity	NPC197089
0.7143	Intermediate Similarity	NPC255781
0.7143	Intermediate Similarity	NPC19900
0.7143	Intermediate Similarity	NPC296311
0.7143	Intermediate Similarity	NPC69898
0.7123	Intermediate Similarity	NPC106309
0.7123	Intermediate Similarity	NPC29328
0.7123	Intermediate Similarity	NPC181204
0.7123	Intermediate Similarity	NPC84790
0.7121	Intermediate Similarity	NPC94991
0.7121	Intermediate Similarity	NPC266295
0.7121	Intermediate Similarity	NPC30215
0.7119	Intermediate Similarity	NPC166788
0.7105	Intermediate Similarity	NPC266193
0.7105	Intermediate Similarity	NPC257666
0.7101	Intermediate Similarity	NPC285371
0.7101	Intermediate Similarity	NPC475124
0.7101	Intermediate Similarity	NPC6697
0.7097	Intermediate Similarity	NPC477458
0.7097	Intermediate Similarity	NPC64866
0.7097	Intermediate Similarity	NPC27438
0.7089	Intermediate Similarity	NPC472867
0.7089	Intermediate Similarity	NPC3511
0.7089	Intermediate Similarity	NPC142253
0.7089	Intermediate Similarity	NPC279186
0.7089	Intermediate Similarity	NPC472239
0.7083	Intermediate Similarity	NPC256846
0.7077	Intermediate Similarity	NPC20603
0.7067	Intermediate Similarity	NPC166018
0.7067	Intermediate Similarity	NPC169056
0.7067	Intermediate Similarity	NPC225665
0.7067	Intermediate Similarity	NPC472327
0.7059	Intermediate Similarity	NPC475795
0.7059	Intermediate Similarity	NPC269737
0.7051	Intermediate Similarity	NPC271104
0.7051	Intermediate Similarity	NPC45495
0.7051	Intermediate Similarity	NPC472301
0.7049	Intermediate Similarity	NPC145311
0.7042	Intermediate Similarity	NPC106613
0.7042	Intermediate Similarity	NPC269985
0.7037	Intermediate Similarity	NPC255174
0.7037	Intermediate Similarity	NPC15807
0.7031	Intermediate Similarity	NPC100809
0.7031	Intermediate Similarity	NPC209431
0.7027	Intermediate Similarity	NPC35656
0.7027	Intermediate Similarity	NPC276336
0.7027	Intermediate Similarity	NPC186042
0.7013	Intermediate Similarity	NPC471409
0.7013	Intermediate Similarity	NPC275494
0.7013	Intermediate Similarity	NPC231739
0.7013	Intermediate Similarity	NPC478122
0.7	Intermediate Similarity	NPC474304
0.7	Intermediate Similarity	NPC61473
0.7	Intermediate Similarity	NPC262558
0.7	Intermediate Similarity	NPC8610
0.7	Intermediate Similarity	NPC474329
0.7	Intermediate Similarity	NPC49019
0.7	Intermediate Similarity	NPC236355
0.7	Intermediate Similarity	NPC297398
0.7	Intermediate Similarity	NPC4079
0.7	Intermediate Similarity	NPC14917
0.6988	Remote Similarity	NPC72397
0.6986	Remote Similarity	NPC2634
0.6986	Remote Similarity	NPC265782
0.6986	Remote Similarity	NPC251929
0.6974	Remote Similarity	NPC76966
0.6974	Remote Similarity	NPC473223
0.6974	Remote Similarity	NPC186554
0.6974	Remote Similarity	NPC470525
0.697	Remote Similarity	NPC283502
0.697	Remote Similarity	NPC192427
0.6962	Remote Similarity	NPC6663
0.6962	Remote Similarity	NPC4166
0.6962	Remote Similarity	NPC225515
0.6957	Remote Similarity	NPC477707
0.6957	Remote Similarity	NPC53109
0.6957	Remote Similarity	NPC143168
0.6957	Remote Similarity	NPC322457
0.6951	Remote Similarity	NPC315395
0.6951	Remote Similarity	NPC234038
0.6951	Remote Similarity	NPC316426
0.6949	Remote Similarity	NPC25771
0.6944	Remote Similarity	NPC469688
0.6944	Remote Similarity	NPC313444
0.6944	Remote Similarity	NPC476614
0.6935	Remote Similarity	NPC116906
0.6933	Remote Similarity	NPC474796
0.6933	Remote Similarity	NPC474797
0.6933	Remote Similarity	NPC329866
0.6933	Remote Similarity	NPC215050
0.6933	Remote Similarity	NPC7382
0.6933	Remote Similarity	NPC20025

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 NPC150162 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	148
0.1-0.2	1969
0.2-0.3	4210
0.3-0.4	2140
0.4-0.5	494
0.5-0.6	155
0.6-0.7	29
0.7-0.8	5
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
0.7391	Intermediate Similarity	NPD7331	Phase 2
0.7313	Intermediate Similarity	NPD4191	Approved
0.7313	Intermediate Similarity	NPD4192	Approved
0.7313	Intermediate Similarity	NPD4193	Approved
0.7313	Intermediate Similarity	NPD4194	Approved
0.7162	Intermediate Similarity	NPD4058	Approved
0.7123	Intermediate Similarity	NPD5276	Approved
0.7105	Intermediate Similarity	NPD4756	Discovery
0.7	Intermediate Similarity	NPD7341	Phase 2
0.6986	Remote Similarity	NPD4691	Approved
0.6957	Remote Similarity	NPD2664	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD4687	Approved
0.6933	Remote Similarity	NPD5733	Approved
0.6866	Remote Similarity	NPD287	Approved
0.6849	Remote Similarity	NPD4137	Phase 3
0.6835	Remote Similarity	NPD4695	Discontinued
0.6757	Remote Similarity	NPD4747	Approved
0.6667	Remote Similarity	NPD4627	Clinical (unspecified phase)
0.6567	Remote Similarity	NPD4219	Approved
0.6548	Remote Similarity	NPD4519	Discontinued
0.6548	Remote Similarity	NPD4623	Approved
0.6438	Remote Similarity	NPD6108	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD1696	Phase 3
0.642	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD3527	Clinical (unspecified phase)
0.6353	Remote Similarity	NPD4694	Approved
0.6353	Remote Similarity	NPD5280	Approved
0.6353	Remote Similarity	NPD5279	Phase 3
0.6267	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.6265	Remote Similarity	NPD4221	Approved
0.6265	Remote Similarity	NPD4223	Phase 3
0.625	Remote Similarity	NPD4220	Pre-registration
0.6235	Remote Similarity	NPD5363	Approved
0.6207	Remote Similarity	NPD4518	Approved
0.6203	Remote Similarity	NPD8039	Approved
0.6173	Remote Similarity	NPD3617	Approved
0.6173	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6163	Remote Similarity	NPD5690	Phase 2
0.6136	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6118	Remote Similarity	NPD3666	Approved
0.6118	Remote Similarity	NPD3133	Approved
0.6118	Remote Similarity	NPD4197	Approved
0.6118	Remote Similarity	NPD3665	Phase 1
0.6111	Remote Similarity	NPD368	Approved
0.6067	Remote Similarity	NPD4096	Approved
0.6047	Remote Similarity	NPD5329	Approved
0.6047	Remote Similarity	NPD1694	Approved
0.6029	Remote Similarity	NPD539	Approved
0.6	Remote Similarity	NPD6110	Phase 1
0.6	Remote Similarity	NPD3704	Approved
0.6	Remote Similarity	NPD7154	Phase 3
0.6	Remote Similarity	NPD5284	Approved
0.6	Remote Similarity	NPD5281	Approved
0.5977	Remote Similarity	NPD4688	Approved
0.5977	Remote Similarity	NPD3618	Phase 1
0.5977	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.5977	Remote Similarity	NPD4690	Approved
0.5977	Remote Similarity	NPD4689	Approved
0.5977	Remote Similarity	NPD4138	Approved
0.5977	Remote Similarity	NPD4693	Phase 3
0.5977	Remote Similarity	NPD5205	Approved
0.5952	Remote Similarity	NPD8028	Phase 2
0.5946	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.5942	Remote Similarity	NPD342	Phase 1
0.5934	Remote Similarity	NPD5779	Approved
0.5934	Remote Similarity	NPD5778	Approved
0.5921	Remote Similarity	NPD3709	Clinical (unspecified phase)
0.5895	Remote Similarity	NPD6404	Discontinued
0.5889	Remote Similarity	NPD5785	Approved
0.5882	Remote Similarity	NPD4269	Approved
0.5882	Remote Similarity	NPD5209	Approved
0.5882	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD3667	Approved
0.5882	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD4270	Approved
0.587	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD4252	Approved
0.5824	Remote Similarity	NPD6079	Approved
0.5814	Remote Similarity	NPD5362	Discontinued
0.5802	Remote Similarity	NPD8264	Approved
0.5778	Remote Similarity	NPD5328	Approved
0.5778	Remote Similarity	NPD4753	Phase 2
0.5761	Remote Similarity	NPD7631	Approved
0.5761	Remote Similarity	NPD5133	Approved
0.5753	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.5747	Remote Similarity	NPD4786	Approved
0.573	Remote Similarity	NPD3573	Approved
0.5714	Remote Similarity	NPD6698	Approved
0.5714	Remote Similarity	NPD5692	Phase 3
0.5714	Remote Similarity	NPD46	Approved
0.5714	Remote Similarity	NPD5207	Approved
0.5714	Remote Similarity	NPD4195	Approved
0.5658	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.5657	Remote Similarity	NPD5909	Discontinued
0.5652	Remote Similarity	NPD7609	Phase 3
0.5652	Remote Similarity	NPD7515	Phase 2
0.5652	Remote Similarity	NPD6050	Approved
0.5652	Remote Similarity	NPD5694	Approved
0.5652	Remote Similarity	NPD7983	Approved
0.5652	Remote Similarity	NPD3172	Approved
0.5638	Remote Similarity	NPD4629	Approved
0.5638	Remote Similarity	NPD5210	Approved
0.5631	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.5618	Remote Similarity	NPD5786	Approved
0.5618	Remote Similarity	NPD5330	Approved
0.5618	Remote Similarity	NPD6684	Approved
0.5618	Remote Similarity	NPD7521	Approved
0.5618	Remote Similarity	NPD7334	Approved
0.5618	Remote Similarity	NPD7146	Approved
0.5618	Remote Similarity	NPD6409	Approved
0.5612	Remote Similarity	NPD5211	Phase 2
0.5604	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.5604	Remote Similarity	NPD6101	Approved

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