NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	814.36
Volume:	806.516
LogP:	4.937
LogD:	3.691
LogS:	-3.824
# Rotatable Bonds:	5
TPSA:	193.97
# H-Bond Aceptor:	13
# H-Bond Donor:	5
# Rings:	12
# Heavy Atoms:	13

MedChem Properties

QED Drug-Likeness Score:	0.223
Synthetic Accessibility Score:	7.801
Fsp3:	0.609
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:	-5.429
MDCK Permeability:	7.88E-05
Pgp-inhibitor:	0.999
Pgp-substrate:	0.984
Human Intestinal Absorption (HIA):	0.114
20% Bioavailability (F20%):	0.949
30% Bioavailability (F30%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.145
Plasma Protein Binding (PPB):	96.00%
Volume Distribution (VD):	1.369
Pgp-substrate:	2.00%

ADMET: Metabolism

CYP1A2-inhibitor:	0.024
CYP1A2-substrate:	0.148
CYP2C19-inhibitor:	0.029
CYP2C19-substrate:	0.263
CYP2C9-inhibitor:	0.816
CYP2C9-substrate:	0.005
CYP2D6-inhibitor:	0.002
CYP2D6-substrate:	0.068
CYP3A4-inhibitor:	0.798
CYP3A4-substrate:	0.575

ADMET: Excretion

Clearance (CL):	3.671
Half-life (T1/2):	0.378

ADMET: Toxicity

hERG Blockers:	0.413
Human Hepatotoxicity (H-HT):	0.968
Drug-inuced Liver Injury (DILI):	0.975
AMES Toxicity:	0.287
Rat Oral Acute Toxicity:	0.892
Maximum Recommended Daily Dose:	0.985
Skin Sensitization:	0.224
Carcinogencity:	0.404
Eye Corrosion:	0.003
Eye Irritation:	0.009
Respiratory Toxicity:	0.987

Download Data

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

Natural Product: NPC478124

Natural Product ID:	NPC478124
*Common Name:**	Rediocide C
IUPAC Name:	[(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16E,18S,19S,22R,24R,25S,26R,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate
Synonyms:	Rediocide C
Standard InCHIKey:	ZDIWBBJUVBDSOV-TVWFODCBSA-N
Standard InCHI:	InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11+,18-12+/t24-,25-,26+,28+,30-,31-,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46?/m0/s1
SMILES:	C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C/[C@@H]([C@H]8CC[C@@H]([C@@H]8C)C[C@@]6(C)O)OC(=O)C9=CC=CC=C9)O)O)CO)OC(O5)(O4)C1=CC=CC=C1)O)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	44575542
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
NPO17790	Trigonostemon reidioides	Species	Euphorbiaceae	Eukaryota	roots	Rat Buri Province, Thailand	1988-DEC	PMID[14987064]
NPO17790	Trigonostemon reidioides	Species	Euphorbiaceae	Eukaryota	n.a.	root	n.a.	PMID[16204992]
NPO17790	Trigonostemon reidioides	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17790	Trigonostemon reidioides	Species	Euphorbiaceae	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	3
Others	1

Activity Type	# Activity
Cell Line	3
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	PMID[21192108]
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	PMID[21192108]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	PMID[21192108]
NPT2523	Organism	Ctenocephalides felis	Ctenocephalides felis	LD90	=	0.5	ppm	PMID[14987064]

☑ 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 NPC478124 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	380
0.1-0.2	1360
0.2-0.3	2865
0.3-0.4	6210
0.4-0.5	11013
0.5-0.6	14949
0.6-0.7	4895
0.7-0.8	803
0.8-0.85	159
0.85-0.9	30
0.9-0.95	20
0.95-1	13

Similarity Score	Similarity Level	Natural Product ID
0.9673	High Similarity	NPC478125
0.9669	High Similarity	NPC319404
0.9605	High Similarity	NPC471138
0.9605	High Similarity	NPC309991
0.9605	High Similarity	NPC326328
0.9605	High Similarity	NPC323356
0.9536	High Similarity	NPC290683
0.9536	High Similarity	NPC475548
0.9536	High Similarity	NPC475638
0.9474	High Similarity	NPC322048
0.9474	High Similarity	NPC318447
0.9408	High Similarity	NPC323001
0.9408	High Similarity	NPC326235
0.9404	High Similarity	NPC471135
0.94	High Similarity	NPC298072
0.94	High Similarity	NPC62792
0.9272	High Similarity	NPC478123
0.9062	High Similarity	NPC40138
0.9007	High Similarity	NPC312393
0.8954	High Similarity	NPC476173
0.8938	High Similarity	NPC475567
0.8938	High Similarity	NPC473468
0.8938	High Similarity	NPC477491
0.8938	High Similarity	NPC473557
0.8917	High Similarity	NPC476784
0.8889	High Similarity	NPC477488
0.8882	High Similarity	NPC475531
0.8882	High Similarity	NPC475175
0.8882	High Similarity	NPC475198
0.8874	High Similarity	NPC471139
0.8824	High Similarity	NPC327031
0.882	High Similarity	NPC61891
0.882	High Similarity	NPC324769
0.882	High Similarity	NPC325732
0.8766	High Similarity	NPC76103
0.875	High Similarity	NPC477190
0.875	High Similarity	NPC477188
0.875	High Similarity	NPC43304
0.8742	High Similarity	NPC477623
0.8696	High Similarity	NPC66193
0.8675	High Similarity	NPC325078
0.8654	High Similarity	NPC96308
0.8642	High Similarity	NPC471134
0.8636	High Similarity	NPC478263
0.8634	High Similarity	NPC275477
0.8608	High Similarity	NPC469422
0.858	High Similarity	NPC322420
0.8571	High Similarity	NPC478264
0.8562	High Similarity	NPC49297
0.8553	High Similarity	NPC154675
0.8544	High Similarity	NPC472658
0.8544	High Similarity	NPC472657
0.8516	High Similarity	NPC240115
0.8506	High Similarity	NPC34943
0.85	High Similarity	NPC181924
0.8491	Intermediate Similarity	NPC469398
0.8491	Intermediate Similarity	NPC34066
0.8462	Intermediate Similarity	NPC473760
0.8452	Intermediate Similarity	NPC184817
0.8452	Intermediate Similarity	NPC70403
0.8452	Intermediate Similarity	NPC96903
0.8452	Intermediate Similarity	NPC158663
0.8452	Intermediate Similarity	NPC470159
0.8452	Intermediate Similarity	NPC171525
0.8452	Intermediate Similarity	NPC476973
0.8452	Intermediate Similarity	NPC177940
0.8452	Intermediate Similarity	NPC469349
0.8452	Intermediate Similarity	NPC471104
0.8452	Intermediate Similarity	NPC29704
0.8452	Intermediate Similarity	NPC473088
0.8452	Intermediate Similarity	NPC174982
0.8452	Intermediate Similarity	NPC470157
0.8452	Intermediate Similarity	NPC472568
0.8452	Intermediate Similarity	NPC472571
0.8452	Intermediate Similarity	NPC200471
0.8452	Intermediate Similarity	NPC472572
0.8452	Intermediate Similarity	NPC472575
0.8418	Intermediate Similarity	NPC469415
0.8408	Intermediate Similarity	NPC301556
0.8408	Intermediate Similarity	NPC266265
0.8408	Intermediate Similarity	NPC471101
0.8408	Intermediate Similarity	NPC270590
0.8408	Intermediate Similarity	NPC92293
0.8397	Intermediate Similarity	NPC473602
0.8397	Intermediate Similarity	NPC209592
0.8397	Intermediate Similarity	NPC20255
0.8397	Intermediate Similarity	NPC48599
0.8387	Intermediate Similarity	NPC163719
0.8387	Intermediate Similarity	NPC95265
0.8387	Intermediate Similarity	NPC475759
0.8387	Intermediate Similarity	NPC241951
0.8387	Intermediate Similarity	NPC11685
0.8387	Intermediate Similarity	NPC70716
0.8387	Intermediate Similarity	NPC125106
0.8387	Intermediate Similarity	NPC25768
0.8387	Intermediate Similarity	NPC472570
0.8387	Intermediate Similarity	NPC476974
0.8387	Intermediate Similarity	NPC472573
0.8387	Intermediate Similarity	NPC470152
0.8387	Intermediate Similarity	NPC472569
0.8387	Intermediate Similarity	NPC95810
0.8387	Intermediate Similarity	NPC188865
0.8387	Intermediate Similarity	NPC475122
0.8387	Intermediate Similarity	NPC57628
0.8377	Intermediate Similarity	NPC192658
0.8375	Intermediate Similarity	NPC251139
0.8354	Intermediate Similarity	NPC475561
0.8354	Intermediate Similarity	NPC222102
0.8354	Intermediate Similarity	NPC303429
0.8354	Intermediate Similarity	NPC469448
0.8354	Intermediate Similarity	NPC475417
0.8354	Intermediate Similarity	NPC31829
0.8344	Intermediate Similarity	NPC281717
0.8333	Intermediate Similarity	NPC472556
0.8333	Intermediate Similarity	NPC311825
0.8333	Intermediate Similarity	NPC92867
0.8333	Intermediate Similarity	NPC125882
0.8323	Intermediate Similarity	NPC70344
0.8323	Intermediate Similarity	NPC131966
0.8323	Intermediate Similarity	NPC191387
0.8323	Intermediate Similarity	NPC163087
0.8313	Intermediate Similarity	NPC146310
0.8312	Intermediate Similarity	NPC97947
0.8312	Intermediate Similarity	NPC87448
0.8312	Intermediate Similarity	NPC16912
0.8312	Intermediate Similarity	NPC266374
0.8312	Intermediate Similarity	NPC472576
0.8312	Intermediate Similarity	NPC291599
0.8312	Intermediate Similarity	NPC118080
0.8312	Intermediate Similarity	NPC41481
0.8312	Intermediate Similarity	NPC27377
0.8291	Intermediate Similarity	NPC476975
0.828	Intermediate Similarity	NPC474935
0.8261	Intermediate Similarity	NPC469456
0.8261	Intermediate Similarity	NPC471176
0.8258	Intermediate Similarity	NPC34012
0.825	Intermediate Similarity	NPC472548
0.825	Intermediate Similarity	NPC477905
0.8247	Intermediate Similarity	NPC171207
0.8247	Intermediate Similarity	NPC162613
0.8247	Intermediate Similarity	NPC90614
0.8247	Intermediate Similarity	NPC87934
0.8247	Intermediate Similarity	NPC100913
0.8247	Intermediate Similarity	NPC275592
0.8247	Intermediate Similarity	NPC472547
0.8247	Intermediate Similarity	NPC97667
0.8239	Intermediate Similarity	NPC473214
0.8239	Intermediate Similarity	NPC470245
0.8221	Intermediate Similarity	NPC469399
0.8218	Intermediate Similarity	NPC186746
0.8205	Intermediate Similarity	NPC91703
0.8194	Intermediate Similarity	NPC224491
0.8187	Intermediate Similarity	NPC470153
0.8182	Intermediate Similarity	NPC473301
0.8182	Intermediate Similarity	NPC475536
0.8182	Intermediate Similarity	NPC165234
0.8182	Intermediate Similarity	NPC9905
0.8176	Intermediate Similarity	NPC474564
0.8176	Intermediate Similarity	NPC473215
0.816	Intermediate Similarity	NPC477735
0.8148	Intermediate Similarity	NPC473632
0.8148	Intermediate Similarity	NPC469730
0.8148	Intermediate Similarity	NPC473611
0.8148	Intermediate Similarity	NPC132599
0.8148	Intermediate Similarity	NPC472549
0.8137	Intermediate Similarity	NPC22571
0.8137	Intermediate Similarity	NPC233581
0.8137	Intermediate Similarity	NPC283875
0.8137	Intermediate Similarity	NPC469647
0.8137	Intermediate Similarity	NPC138641
0.8137	Intermediate Similarity	NPC469648
0.8137	Intermediate Similarity	NPC145649
0.8133	Intermediate Similarity	NPC475300
0.8133	Intermediate Similarity	NPC475464
0.8133	Intermediate Similarity	NPC473797
0.8133	Intermediate Similarity	NPC475437
0.8133	Intermediate Similarity	NPC475505
0.8133	Intermediate Similarity	NPC473641
0.8129	Intermediate Similarity	NPC200592
0.8129	Intermediate Similarity	NPC147880
0.8129	Intermediate Similarity	NPC211137
0.8129	Intermediate Similarity	NPC473613
0.8129	Intermediate Similarity	NPC473109
0.8129	Intermediate Similarity	NPC473081
0.8129	Intermediate Similarity	NPC184747
0.8129	Intermediate Similarity	NPC473085
0.8129	Intermediate Similarity	NPC473060
0.8129	Intermediate Similarity	NPC4341
0.8129	Intermediate Similarity	NPC43241
0.8129	Intermediate Similarity	NPC473758
0.8129	Intermediate Similarity	NPC48017
0.8129	Intermediate Similarity	NPC476094
0.8129	Intermediate Similarity	NPC473112
0.8125	Intermediate Similarity	NPC475447
0.8125	Intermediate Similarity	NPC70236
0.8125	Intermediate Similarity	NPC475218
0.8125	Intermediate Similarity	NPC476092
0.8121	Intermediate Similarity	NPC476077
0.8117	Intermediate Similarity	NPC39549
0.811	Intermediate Similarity	NPC477736

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 NPC478124 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	316
0.1-0.2	834
0.2-0.3	1820
0.3-0.4	3270
0.4-0.5	2079
0.5-0.6	688
0.6-0.7	136
0.7-0.8	7
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
0.7953	Intermediate Similarity	NPD7799	Discontinued
0.767	Intermediate Similarity	NPD7685	Pre-registration
0.7654	Intermediate Similarity	NPD7236	Approved
0.76	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7598	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD7239	Suspended
0.7278	Intermediate Similarity	NPD8368	Discontinued
0.7253	Intermediate Similarity	NPD8407	Phase 2
0.7244	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD7228	Approved
0.7126	Intermediate Similarity	NPD7058	Phase 2
0.7126	Intermediate Similarity	NPD7057	Phase 3
0.7112	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD8313	Approved
0.7104	Intermediate Similarity	NPD8312	Approved
0.7098	Intermediate Similarity	NPD7497	Discontinued
0.7097	Intermediate Similarity	NPD8435	Approved
0.7097	Intermediate Similarity	NPD8360	Approved
0.7097	Intermediate Similarity	NPD8361	Approved
0.7081	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD5125	Phase 3
0.7013	Intermediate Similarity	NPD5126	Approved
0.7011	Intermediate Similarity	NPD8455	Phase 2
0.6995	Remote Similarity	NPD7240	Approved
0.6989	Remote Similarity	NPD8150	Discontinued
0.6989	Remote Similarity	NPD8434	Phase 2
0.6966	Remote Similarity	NPD8127	Discontinued
0.6943	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD4965	Approved
0.6932	Remote Similarity	NPD4967	Phase 2
0.6932	Remote Similarity	NPD4966	Approved
0.6928	Remote Similarity	NPD7266	Discontinued
0.6901	Remote Similarity	NPD6273	Approved
0.6888	Remote Similarity	NPD8320	Phase 1
0.6888	Remote Similarity	NPD8319	Approved
0.6885	Remote Similarity	NPD7074	Phase 3
0.6872	Remote Similarity	NPD7199	Phase 2
0.6857	Remote Similarity	NPD37	Approved
0.6854	Remote Similarity	NPD6234	Discontinued
0.6839	Remote Similarity	NPD7700	Phase 2
0.6839	Remote Similarity	NPD7699	Phase 2
0.6831	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD5844	Phase 1
0.6825	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD8485	Approved
0.6774	Remote Similarity	NPD7741	Discontinued
0.6752	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD7054	Approved
0.6731	Remote Similarity	NPD8380	Approved
0.6731	Remote Similarity	NPD8335	Approved
0.6731	Remote Similarity	NPD8378	Approved
0.6731	Remote Similarity	NPD8379	Approved
0.6731	Remote Similarity	NPD8296	Approved
0.6723	Remote Similarity	NPD7819	Suspended
0.672	Remote Similarity	NPD6559	Discontinued
0.6707	Remote Similarity	NPD7961	Discontinued
0.6706	Remote Similarity	NPD4628	Phase 3
0.6704	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD7472	Approved
0.6703	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD7458	Discontinued
0.6685	Remote Similarity	NPD3751	Discontinued
0.6684	Remote Similarity	NPD7808	Phase 3
0.6684	Remote Similarity	NPD6535	Approved
0.6684	Remote Similarity	NPD6534	Approved
0.6667	Remote Similarity	NPD7435	Discontinued
0.6667	Remote Similarity	NPD8377	Approved
0.6667	Remote Similarity	NPD8294	Approved
0.6667	Remote Similarity	NPD6190	Approved
0.6667	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD4380	Phase 2
0.6648	Remote Similarity	NPD7028	Phase 2
0.6648	Remote Similarity	NPD3787	Discontinued
0.6631	Remote Similarity	NPD6765	Approved
0.6631	Remote Similarity	NPD6764	Approved
0.6631	Remote Similarity	NPD7251	Discontinued
0.6629	Remote Similarity	NPD5760	Phase 2
0.6629	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD5761	Phase 2
0.6627	Remote Similarity	NPD5763	Approved
0.6627	Remote Similarity	NPD5762	Approved
0.6624	Remote Similarity	NPD8033	Approved
0.6611	Remote Similarity	NPD7075	Discontinued
0.6608	Remote Similarity	NPD8166	Discontinued
0.6606	Remote Similarity	NPD6663	Approved
0.6603	Remote Similarity	NPD7516	Approved
0.66	Remote Similarity	NPD7999	Approved
0.6591	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD7008	Discontinued
0.6583	Remote Similarity	NPD7696	Phase 3
0.6583	Remote Similarity	NPD7698	Approved
0.6583	Remote Similarity	NPD7697	Approved
0.6578	Remote Similarity	NPD6797	Phase 2
0.6569	Remote Similarity	NPD8462	Phase 1
0.6562	Remote Similarity	NPD7507	Approved
0.6552	Remote Similarity	NPD7874	Approved
0.6552	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD3764	Approved
0.6543	Remote Similarity	NPD7319	Approved
0.6538	Remote Similarity	NPD7328	Approved
0.6538	Remote Similarity	NPD5494	Approved
0.6538	Remote Similarity	NPD7327	Approved
0.6535	Remote Similarity	NPD7701	Phase 2
0.6533	Remote Similarity	NPD6823	Phase 2
0.6529	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD6002	Phase 3
0.6529	Remote Similarity	NPD6004	Phase 3
0.6529	Remote Similarity	NPD6005	Phase 3
0.6529	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.652	Remote Similarity	NPD7783	Phase 2
0.652	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD7503	Approved
0.6516	Remote Similarity	NPD2629	Approved
0.6515	Remote Similarity	NPD6777	Approved
0.6515	Remote Similarity	NPD6778	Approved
0.6515	Remote Similarity	NPD6779	Approved
0.6515	Remote Similarity	NPD6781	Approved
0.6515	Remote Similarity	NPD6780	Approved
0.6515	Remote Similarity	NPD6782	Approved
0.6515	Remote Similarity	NPD6776	Approved
0.6508	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD3818	Discontinued
0.6505	Remote Similarity	NPD7930	Approved
0.6502	Remote Similarity	NPD8151	Discontinued
0.65	Remote Similarity	NPD5402	Approved
0.65	Remote Similarity	NPD7680	Approved
0.6497	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6492	Remote Similarity	NPD6785	Approved
0.6492	Remote Similarity	NPD6784	Approved
0.6486	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD6166	Phase 2
0.6477	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD7871	Phase 2
0.6468	Remote Similarity	NPD7870	Phase 2
0.6465	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD7473	Discontinued
0.645	Remote Similarity	NPD7097	Phase 1
0.6439	Remote Similarity	NPD7801	Approved
0.6433	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6355	Discontinued
0.6424	Remote Similarity	NPD6685	Approved
0.6409	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD6801	Discontinued
0.6387	Remote Similarity	NPD6858	Approved
0.6387	Remote Similarity	NPD7094	Approved
0.6384	Remote Similarity	NPD5403	Approved
0.6378	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6378	Remote Similarity	NPD6213	Phase 3
0.6378	Remote Similarity	NPD6232	Discontinued
0.6378	Remote Similarity	NPD6212	Phase 3
0.6374	Remote Similarity	NPD7768	Phase 2
0.6369	Remote Similarity	NPD4198	Discontinued
0.6364	Remote Similarity	NPD5736	Approved
0.6364	Remote Similarity	NPD5401	Approved
0.6355	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD1465	Phase 2
0.634	Remote Similarity	NPD2182	Approved
0.6337	Remote Similarity	NPD2346	Discontinued
0.6333	Remote Similarity	NPD7411	Suspended
0.6331	Remote Similarity	NPD5735	Approved
0.6328	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD6959	Discontinued
0.6322	Remote Similarity	NPD7003	Approved
0.6322	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6322	Remote Similarity	NPD3750	Approved
0.6319	Remote Similarity	NPD3817	Phase 2
0.631	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6306	Remote Similarity	NPD5951	Approved
0.6303	Remote Similarity	NPD6085	Phase 2
0.6303	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6298	Remote Similarity	NPD1934	Approved
0.6294	Remote Similarity	NPD6653	Approved
0.6289	Remote Similarity	NPD7610	Discontinued
0.6286	Remote Similarity	NPD8404	Phase 2
0.6282	Remote Similarity	NPD8133	Approved
0.6279	Remote Similarity	NPD2935	Discontinued
0.6278	Remote Similarity	NPD6599	Discontinued
0.6264	Remote Similarity	NPD6674	Discontinued
0.6264	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6258	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6244	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6235	Remote Similarity	NPD230	Phase 1
0.6229	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6225	Remote Similarity	NPD5765	Approved
0.6223	Remote Similarity	NPD7997	Clinical (unspecified phase)
0.6222	Remote Similarity	NPD3226	Approved
0.6221	Remote Similarity	NPD2799	Discontinued
0.6221	Remote Similarity	NPD3748	Approved
0.6218	Remote Similarity	NPD6912	Phase 3
0.6216	Remote Similarity	NPD5537	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