NPASS Compound

Structure

CID141782 OpenBabel06191715502D 21 23 0 0 1 0 0 0 0 0999 V2000 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 1 0 0 0 20 5 1 1 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	286.23
Volume:	329.688
LogP:	6.277
LogD:	4.689
LogS:	-6.066
# Rotatable Bonds:	1
TPSA:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	1

MedChem Properties

QED Drug-Likeness Score:	0.718
Synthetic Accessibility Score:	3.436
Fsp3:	0.7
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.922
MDCK Permeability:	1.4209266737452708e-05
Pgp-inhibitor:	0.903
Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.028
20% Bioavailability (F20%):	0.995
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.196
Plasma Protein Binding (PPB):	98.2059326171875%
Volume Distribution (VD):	3.307
Pgp-substrate:	1.8295172452926636%

ADMET: Metabolism

CYP1A2-inhibitor:	0.247
CYP1A2-substrate:	0.863
CYP2C19-inhibitor:	0.435
CYP2C19-substrate:	0.938
CYP2C9-inhibitor:	0.227
CYP2C9-substrate:	0.918
CYP2D6-inhibitor:	0.601
CYP2D6-substrate:	0.891
CYP3A4-inhibitor:	0.381
CYP3A4-substrate:	0.55

ADMET: Excretion

Clearance (CL):	6.275
Half-life (T1/2):	0.071

ADMET: Toxicity

hERG Blockers:	0.032
Human Hepatotoxicity (H-HT):	0.071
Drug-inuced Liver Injury (DILI):	0.097
AMES Toxicity:	0.04
Rat Oral Acute Toxicity:	0.367
Maximum Recommended Daily Dose:	0.765
Skin Sensitization:	0.802
Carcinogencity:	0.107
Eye Corrosion:	0.04
Eye Irritation:	0.909
Respiratory Toxicity:	0.935

Download Data

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

Natural Product: NPC141782

Natural Product ID:	NPC141782
*Common Name:**	Totarol
IUPAC Name:	(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
Synonyms:	(+)-Totarol; Totarol
Standard InCHIKey:	ZRVDANDJSTYELM-FXAWDEMLSA-N
Standard InCHI:	InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1
SMILES:	CC(C)c1c2CC[C@H]3C(C)(C)CCC[C@]3(C)c2ccc1O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL487602
PubChem CID:	92783
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001551] Diterpenoids

*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
NPO9389	Swertia bimaculata	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1002/cbdv.200490123]
NPO9389	Swertia bimaculata	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(00)98635-7]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10869194]
NPO6506	Cupaniopsis macropetala	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18163587]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	leaves	n.a.	n.a.	PMID[18588343]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19331340]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19481938]
NPO28430	Biota orientalis	n.a.	n.a.	n.a.	n.a.	twig	n.a.	PMID[21793559]
NPO28430	Biota orientalis	n.a.	n.a.	n.a.	n.a.	leaf	n.a.	PMID[21793559]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27700077]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28225280]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28294615]
NPO9921	Peyronellaea glomerata	Species	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29738260]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31291099]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31789520]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31804070]
NPO1849	Pleiospermium alatum	Species	Rutaceae	Eukaryota	n.a.	root	n.a.	Database[Article]
NPO1849	Pleiospermium alatum	Species	Rutaceae	Eukaryota	n.a.	stem	n.a.	Database[Article]
NPO1849	Pleiospermium alatum	Species	Rutaceae	Eukaryota	n.a.	leaf	n.a.	Database[Article]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28711	Artabotrys hexapetalus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28430	Biota orientalis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28711	Artabotrys hexapetalus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15008	Smilax bockii	Species	Staphylinidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28430	Biota orientalis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO15989	Rabdosia yuennanensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28711	Artabotrys hexapetalus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28430	Biota orientalis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12205	Eucalyptus apodophylla	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6289	Ceropegia dichotoma	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9389	Swertia bimaculata	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5456	Juniperus drupacea	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1815	Breonia chinensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11576	Glycosmis macrophylla	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4452	Erythrina falcata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9704	Sonneratia caseolaris	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10605	Tristania conferta	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22	Osmitopsis asteriscoides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14606	Leucanthemella serotina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23384	Rhodiola semenovii	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2771	Teucrium ramosissimum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1257	Distephanus angulifolius	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22691	Mentha cardiaca	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14755	Ornithogalum montanum	Species	Hyacinthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10638	Plectranthus myrianthus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3873	Crotalaria candicans	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14112	Uncaria rhynchophylla	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9319	Pterocaulon virgatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11843	Stephania zippeliana	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21720	Talaromyces variabilis	Species	Trichocomaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14265	Stokesia laevis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12565	Hypericum polyanthemum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1849	Pleiospermium alatum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7822.1	Eucalyptus globulus subsp. bicostata	Subspecies	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11190	Veronica polita	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4298	Mycobacterium liflandii	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO25110	Neomirandea angularis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12091	Martensia denticulata	Species	Delesseriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10922	Pentaclethra macrophylla	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15179	Cocculus hirsutus	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7473	Spermatochnus paradoxus	Species	Chordariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5043	Eria japonica	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15008	Smilax bockii	Species	Staphylinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15989	Rabdosia yuennanensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO526	Salvia sessei	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8934	Gypsophila perfoliata	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO930	Psalliota campestris	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO9921	Peyronellaea glomerata	Species	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6506	Cupaniopsis macropetala	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9532	Vernonia cistifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28711	Artabotrys hexapetalus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28430	Biota orientalis	n.a.	n.a.	n.a.	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
AC50	2
EC50	1
IC50	9
Kd	1
MIC	19
Others	22
Potency	17

Activity Type	# Activity
Cell Line	3
Individual Protein	23
Organism	29
Others	16

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2794	Individual Protein	Quinolone resistance protein norA	Staphylococcus aureus	FC	=	4.0	n.a.	PMID[467949]
NPT2794	Individual Protein	Quinolone resistance protein norA	Staphylococcus aureus	IC50	=	15000.0	nM	PMID[467949]
NPT2794	Individual Protein	Quinolone resistance protein norA	Staphylococcus aureus	FC	=	8.0	n.a.	PMID[467949]
NPT2794	Individual Protein	Quinolone resistance protein norA	Staphylococcus aureus	FC	=	50.0	n.a.	PMID[467949]
NPT532	Individual Protein	Lysine-specific demethylase 4A	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[467950]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	32642.7	nM	PMID[467950]
NPT65	Cell Line	HepG2	Homo sapiens	Potency	n.a.	22387.2	nM	PMID[467950]
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[467950]
NPT1161	Cell Line	CHO	Cricetulus griseus	IC50	=	170460.0	nM	PMID[467951]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	9200.0	nM	PMID[467950]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[467950]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	10000.0	nM	PMID[467950]
NPT4251	Individual Protein	Cell division protein ftsZ	Bacillus subtilis (strain 168)	IC50	=	24000.0	nM	PMID[467953]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	29092.9	nM	PMID[467950]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	12995.3	nM	PMID[467950]
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[467950]
NPT161	Individual Protein	Rap guanine nucleotide exchange factor 4	Homo sapiens	Potency	n.a.	56234.1	nM	PMID[467950]
NPT3164	Individual Protein	Cell division protein ftsZ	Staphylococcus aureus	MIC	=	4.0	ug.mL-1	PMID[467956]
NPT4634	Individual Protein	Cell division protein FtsZ	Mycobacterium tuberculosis	Kd	=	11000.0	nM	PMID[467956]
NPT616	Cell Line	MDCK	Canis lupus familiaris	CC50	=	21000.0	nM	PMID[467957]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	1.56	ug.mL-1	PMID[467947]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MBC	=	1.56	ug ml-1	PMID[467947]
NPT2539	Organism	Corynebacterium ammoniagenes	Corynebacterium ammoniagenes	MIC	=	0.78	ug.mL-1	PMID[467947]
NPT2539	Organism	Corynebacterium ammoniagenes	Corynebacterium ammoniagenes	MBC	=	6.25	ug ml-1	PMID[467947]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug.mL-1	PMID[467947]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	1.56	ug ml-1	PMID[467947]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.78	ug.mL-1	PMID[467947]
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	0.78	ug.mL-1	PMID[467947]
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MBC	=	0.78	ug ml-1	PMID[467947]
NPT167	Organism	Propionibacterium acnes	Propionibacterium acnes	MIC	=	0.39	ug.mL-1	PMID[467947]
NPT167	Organism	Propionibacterium acnes	Propionibacterium acnes	MBC	=	0.78	ug ml-1	PMID[467947]
NPT167	Organism	Propionibacterium acnes	Propionibacterium acnes	MIC	=	0.39	ug.mL-1	PMID[467948]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.5	ug.mL-1	PMID[467949]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.25	ug.mL-1	PMID[467949]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16.0	ug.mL-1	PMID[467949]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	2.0	ug.mL-1	PMID[467949]
NPT2	Others	Unspecified		FC	=	4.0	n.a.	PMID[467949]
NPT2	Others	Unspecified		FC	=	8.0	n.a.	PMID[467949]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	4290.0	nM	PMID[467949]
NPT2	Others	Unspecified		Ratio	=	40.0	n.a.	PMID[467949]
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	AC50	=	3791.0	nM	PMID[467950]
NPT919	Individual Protein	HSP90	Plasmodium falciparum 3D7	AC50	=	2863.0	nM	PMID[467950]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	11780.0	nM	PMID[467951]
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	=	11690.0	nM	PMID[467951]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Ratio IC50	=	0.99	n.a.	PMID[467951]
NPT2	Others	Unspecified		Ratio IC50	=	14.5	n.a.	PMID[467951]
NPT2	Others	Unspecified		Ratio IC50	=	14.6	n.a.	PMID[467951]
NPT2	Others	Unspecified		IC50	n.a.	16500.0	nM	PMID[467950]
NPT2	Others	Unspecified		Potency	n.a.	1995.3	nM	PMID[467950]
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[467950]
NPT2	Others	Unspecified		IC50	n.a.	70300.0	nM	PMID[467950]
NPT2	Others	Unspecified		Imax	=	-10.6	%	PMID[467952]
NPT2	Others	Unspecified		Imax	=	-15.1	%	PMID[467952]
NPT2709	Organism	Bacillus subtilis subsp. subtilis str. 168	Bacillus subtilis subsp. subtilis str. 168	MIC	=	2500.0	nM	PMID[467953]
NPT2	Others	Unspecified		Potency	n.a.	18356.4	nM	PMID[467950]
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	29092.9	nM	PMID[467950]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	159.41	%	PMID[467954]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	131.27	%	PMID[467954]
NPT2	Others	Unspecified		Potency	n.a.	15848.9	nM	PMID[467950]
NPT35	Others	n.a.		Kp	=	18000.0	n.a.	PMID[467955]
NPT2709	Organism	Bacillus subtilis subsp. subtilis str. 168	Bacillus subtilis subsp. subtilis str. 168	MIC	=	2500.0	nM	PMID[467955]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	0.6	ug.mL-1	PMID[467956]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	400.2	ug.mL-1	PMID[467956]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.5	ug.mL-1	PMID[467956]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	16.0	ug.mL-1	PMID[467956]
NPT2	Others	Unspecified		IC50	=	40800.0	nM	PMID[467956]
NPT2	Others	Unspecified		Potency	n.a.	39810.7	nM	PMID[467950]
NPT742	Organism	Influenza A virus	Influenza A virus	Activity	<	50.0	%	PMID[467957]
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	EC50	=	3500.0	nM	PMID[467957]
NPT2	Others	Unspecified		Inhibition	=	73.0	%	PMID[467958]

☑ 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 NPC141782 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	357
0.1-0.2	1850
0.2-0.3	4145
0.3-0.4	10897
0.4-0.5	8627
0.5-0.6	10378
0.6-0.7	5103
0.7-0.8	1053
0.8-0.85	184
0.85-0.9	60
0.9-0.95	35
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9712	High Similarity	NPC260323
0.9712	High Similarity	NPC176279
0.9623	High Similarity	NPC195922
0.9623	High Similarity	NPC268160
0.9619	High Similarity	NPC250323
0.9615	High Similarity	NPC13482
0.9533	High Similarity	NPC147179
0.9444	High Similarity	NPC219112
0.9444	High Similarity	NPC308828
0.9358	High Similarity	NPC16030
0.9352	High Similarity	NPC35797
0.9352	High Similarity	NPC192948
0.9346	High Similarity	NPC715
0.934	High Similarity	NPC95716
0.934	High Similarity	NPC322753
0.9327	High Similarity	NPC151477
0.9273	High Similarity	NPC469609
0.9266	High Similarity	NPC308311
0.9266	High Similarity	NPC477137
0.9266	High Similarity	NPC471668
0.9266	High Similarity	NPC38893
0.9252	High Similarity	NPC46940
0.9238	High Similarity	NPC11554
0.9182	High Similarity	NPC304510
0.9182	High Similarity	NPC477136
0.9182	High Similarity	NPC172219
0.9159	High Similarity	NPC77772
0.9151	High Similarity	NPC58865
0.9135	High Similarity	NPC117115
0.9107	High Similarity	NPC260832
0.9107	High Similarity	NPC135467
0.9099	High Similarity	NPC471671
0.9091	High Similarity	NPC469663
0.9091	High Similarity	NPC92
0.9083	High Similarity	NPC471534
0.9048	High Similarity	NPC21594
0.9048	High Similarity	NPC271274
0.9018	High Similarity	NPC126002
0.9018	High Similarity	NPC93071
0.9018	High Similarity	NPC469644
0.9	High Similarity	NPC469719
0.8981	High Similarity	NPC266937
0.8981	High Similarity	NPC470770
0.8972	High Similarity	NPC314187
0.8947	High Similarity	NPC253627
0.8932	High Similarity	NPC211885
0.8932	High Similarity	NPC225506
0.8919	High Similarity	NPC141001
0.8899	High Similarity	NPC228425
0.8899	High Similarity	NPC62867
0.8899	High Similarity	NPC177962
0.887	High Similarity	NPC471794
0.886	High Similarity	NPC32322
0.886	High Similarity	NPC259703
0.8835	High Similarity	NPC122005
0.8835	High Similarity	NPC252821
0.8818	High Similarity	NPC322239
0.8807	High Similarity	NPC151537
0.8793	High Similarity	NPC198014
0.8785	High Similarity	NPC320439
0.8783	High Similarity	NPC162935
0.8783	High Similarity	NPC249340
0.8761	High Similarity	NPC164649
0.8761	High Similarity	NPC154030
0.8761	High Similarity	NPC48342
0.8738	High Similarity	NPC77492
0.8716	High Similarity	NPC296683
0.8716	High Similarity	NPC132720
0.8707	High Similarity	NPC11250
0.8707	High Similarity	NPC176208
0.8696	High Similarity	NPC328504
0.8696	High Similarity	NPC241001
0.8684	High Similarity	NPC42657
0.8679	High Similarity	NPC238696
0.8673	High Similarity	NPC299180
0.8667	High Similarity	NPC252105
0.8667	High Similarity	NPC51015
0.8654	High Similarity	NPC299762
0.8654	High Similarity	NPC33675
0.8649	High Similarity	NPC317869
0.8644	High Similarity	NPC87985
0.8632	High Similarity	NPC471187
0.8621	High Similarity	NPC154696
0.8609	High Similarity	NPC318552
0.8609	High Similarity	NPC190501
0.8609	High Similarity	NPC99734
0.8598	High Similarity	NPC138942
0.8596	High Similarity	NPC206
0.8585	High Similarity	NPC168829
0.8584	High Similarity	NPC154511
0.8584	High Similarity	NPC257540
0.8584	High Similarity	NPC247858
0.8584	High Similarity	NPC474358
0.8584	High Similarity	NPC137496
0.8584	High Similarity	NPC474387
0.8571	High Similarity	NPC107240
0.8559	High Similarity	NPC471179
0.8559	High Similarity	NPC181334
0.8558	High Similarity	NPC225464
0.8558	High Similarity	NPC79241
0.8558	High Similarity	NPC6597
0.8547	High Similarity	NPC121168
0.8544	High Similarity	NPC8392
0.8544	High Similarity	NPC222146
0.8544	High Similarity	NPC144682
0.8522	High Similarity	NPC151197
0.8505	High Similarity	NPC288411
0.8496	Intermediate Similarity	NPC84999
0.8496	Intermediate Similarity	NPC246760
0.8487	Intermediate Similarity	NPC137750
0.8482	Intermediate Similarity	NPC321589
0.8476	Intermediate Similarity	NPC92730
0.8462	Intermediate Similarity	NPC312132
0.8462	Intermediate Similarity	NPC142198
0.8462	Intermediate Similarity	NPC259512
0.8462	Intermediate Similarity	NPC77569
0.8447	Intermediate Similarity	NPC245187
0.8447	Intermediate Similarity	NPC27323
0.8447	Intermediate Similarity	NPC316301
0.8447	Intermediate Similarity	NPC152415
0.8447	Intermediate Similarity	NPC289769
0.8426	Intermediate Similarity	NPC219286
0.8426	Intermediate Similarity	NPC99557
0.8426	Intermediate Similarity	NPC243601
0.8426	Intermediate Similarity	NPC47284
0.8421	Intermediate Similarity	NPC312105
0.8421	Intermediate Similarity	NPC261973
0.8417	Intermediate Similarity	NPC43000
0.8417	Intermediate Similarity	NPC321822
0.8417	Intermediate Similarity	NPC100414
0.8417	Intermediate Similarity	NPC325294
0.8417	Intermediate Similarity	NPC71610
0.8411	Intermediate Similarity	NPC269212
0.8407	Intermediate Similarity	NPC249270
0.8396	Intermediate Similarity	NPC72729
0.839	Intermediate Similarity	NPC297057
0.839	Intermediate Similarity	NPC152946
0.839	Intermediate Similarity	NPC478058
0.8381	Intermediate Similarity	NPC156313
0.8381	Intermediate Similarity	NPC32674
0.8364	Intermediate Similarity	NPC64586
0.8362	Intermediate Similarity	NPC176893
0.8362	Intermediate Similarity	NPC323074
0.8361	Intermediate Similarity	NPC276238
0.835	Intermediate Similarity	NPC55903
0.8349	Intermediate Similarity	NPC54765
0.8349	Intermediate Similarity	NPC155072
0.8349	Intermediate Similarity	NPC53740
0.8347	Intermediate Similarity	NPC84672
0.8347	Intermediate Similarity	NPC108164
0.8347	Intermediate Similarity	NPC69424
0.8347	Intermediate Similarity	NPC78364
0.8347	Intermediate Similarity	NPC471077
0.8347	Intermediate Similarity	NPC176130
0.8333	Intermediate Similarity	NPC272029
0.8333	Intermediate Similarity	NPC4286
0.8333	Intermediate Similarity	NPC76119
0.8333	Intermediate Similarity	NPC124030
0.8319	Intermediate Similarity	NPC117846
0.8319	Intermediate Similarity	NPC263753
0.8304	Intermediate Similarity	NPC4493
0.8304	Intermediate Similarity	NPC476632
0.8304	Intermediate Similarity	NPC225679
0.8304	Intermediate Similarity	NPC469912
0.8304	Intermediate Similarity	NPC165770
0.8291	Intermediate Similarity	NPC68339
0.8291	Intermediate Similarity	NPC478121
0.8291	Intermediate Similarity	NPC477037
0.8291	Intermediate Similarity	NPC103916
0.8291	Intermediate Similarity	NPC318581
0.8291	Intermediate Similarity	NPC325544
0.8286	Intermediate Similarity	NPC132271
0.8286	Intermediate Similarity	NPC82664
0.8286	Intermediate Similarity	NPC216520
0.8286	Intermediate Similarity	NPC473388
0.8286	Intermediate Similarity	NPC292730
0.8273	Intermediate Similarity	NPC472979
0.8273	Intermediate Similarity	NPC27252
0.8269	Intermediate Similarity	NPC76938
0.8252	Intermediate Similarity	NPC304541
0.8252	Intermediate Similarity	NPC306074
0.8252	Intermediate Similarity	NPC155908
0.8252	Intermediate Similarity	NPC204210
0.8241	Intermediate Similarity	NPC108497
0.8235	Intermediate Similarity	NPC71094
0.8235	Intermediate Similarity	NPC321402
0.823	Intermediate Similarity	NPC43525
0.823	Intermediate Similarity	NPC302371
0.822	Intermediate Similarity	NPC129176
0.822	Intermediate Similarity	NPC164852
0.8214	Intermediate Similarity	NPC224870
0.8211	Intermediate Similarity	NPC303910
0.8205	Intermediate Similarity	NPC258366
0.8205	Intermediate Similarity	NPC473974
0.8205	Intermediate Similarity	NPC79933
0.8205	Intermediate Similarity	NPC31296
0.8198	Intermediate Similarity	NPC95344
0.8198	Intermediate Similarity	NPC149455
0.8198	Intermediate Similarity	NPC64642
0.8198	Intermediate Similarity	NPC472982

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 NPC141782 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	359
0.1-0.2	996
0.2-0.3	1219
0.3-0.4	2971
0.4-0.5	1972
0.5-0.6	1201
0.6-0.7	325
0.7-0.8	89
0.8-0.85	16
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8785	High Similarity	NPD2342	Discontinued
0.8761	High Similarity	NPD3091	Approved
0.8609	High Similarity	NPD3019	Approved
0.8609	High Similarity	NPD4059	Approved
0.8559	High Similarity	NPD7635	Approved
0.8544	High Similarity	NPD1809	Phase 2
0.8476	Intermediate Similarity	NPD3020	Approved
0.8462	Intermediate Similarity	NPD3092	Approved
0.8462	Intermediate Similarity	NPD288	Approved
0.8448	Intermediate Similarity	NPD2932	Approved
0.8447	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.8365	Intermediate Similarity	NPD844	Approved
0.835	Intermediate Similarity	NPD845	Approved
0.8291	Intermediate Similarity	NPD3095	Discontinued
0.8224	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.8205	Intermediate Similarity	NPD4093	Discontinued
0.819	Intermediate Similarity	NPD2859	Approved
0.819	Intermediate Similarity	NPD2860	Approved
0.8182	Intermediate Similarity	NPD3094	Phase 2
0.8136	Intermediate Similarity	NPD1751	Approved
0.8125	Intermediate Similarity	NPD3021	Approved
0.8125	Intermediate Similarity	NPD3022	Approved
0.8095	Intermediate Similarity	NPD2934	Approved
0.8095	Intermediate Similarity	NPD2933	Approved
0.8049	Intermediate Similarity	NPD5736	Approved
0.8017	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7984	Intermediate Similarity	NPD2605	Approved
0.7984	Intermediate Similarity	NPD2606	Approved
0.7983	Intermediate Similarity	NPD2286	Discontinued
0.7965	Intermediate Similarity	NPD4750	Phase 3
0.792	Intermediate Similarity	NPD5156	Approved
0.792	Intermediate Similarity	NPD5155	Approved
0.7917	Intermediate Similarity	NPD3026	Approved
0.7917	Intermediate Similarity	NPD3023	Approved
0.7903	Intermediate Similarity	NPD3635	Approved
0.7903	Intermediate Similarity	NPD3637	Approved
0.7903	Intermediate Similarity	NPD3636	Approved
0.7899	Intermediate Similarity	NPD3024	Approved
0.7899	Intermediate Similarity	NPD3025	Approved
0.7891	Intermediate Similarity	NPD4097	Suspended
0.784	Intermediate Similarity	NPD3595	Approved
0.784	Intermediate Similarity	NPD3594	Approved
0.7833	Intermediate Similarity	NPD4589	Approved
0.7823	Intermediate Similarity	NPD4624	Approved
0.7823	Intermediate Similarity	NPD2195	Approved
0.7823	Intermediate Similarity	NPD2194	Approved
0.7807	Intermediate Similarity	NPD1792	Phase 2
0.7795	Intermediate Similarity	NPD6663	Approved
0.7686	Intermediate Similarity	NPD4626	Approved
0.7672	Intermediate Similarity	NPD6124	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD5303	Approved
0.7667	Intermediate Similarity	NPD5304	Approved
0.7658	Intermediate Similarity	NPD940	Approved
0.7658	Intermediate Similarity	NPD846	Approved
0.7647	Intermediate Similarity	NPD7325	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD3620	Phase 2
0.7597	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7581	Intermediate Similarity	NPD5327	Phase 3
0.7573	Intermediate Similarity	NPD111	Approved
0.7561	Intermediate Similarity	NPD1201	Approved
0.7544	Intermediate Similarity	NPD1445	Approved
0.7544	Intermediate Similarity	NPD1444	Approved
0.7542	Intermediate Similarity	NPD7159	Clinical (unspecified phase)
0.7542	Intermediate Similarity	NPD2228	Approved
0.7542	Intermediate Similarity	NPD2229	Approved
0.7542	Intermediate Similarity	NPD2234	Approved
0.7521	Intermediate Similarity	NPD2226	Clinical (unspecified phase)
0.752	Intermediate Similarity	NPD6696	Suspended
0.75	Intermediate Similarity	NPD7742	Approved
0.75	Intermediate Similarity	NPD4625	Phase 3
0.75	Intermediate Similarity	NPD7743	Approved
0.7479	Intermediate Similarity	NPD497	Approved
0.7462	Intermediate Similarity	NPD4060	Phase 1
0.7462	Intermediate Similarity	NPD4140	Approved
0.746	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD5700	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD5350	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD5351	Clinical (unspecified phase)
0.7411	Intermediate Similarity	NPD1242	Phase 1
0.7405	Intermediate Similarity	NPD5735	Approved
0.7395	Intermediate Similarity	NPD498	Approved
0.7395	Intermediate Similarity	NPD495	Approved
0.7395	Intermediate Similarity	NPD496	Approved
0.7388	Intermediate Similarity	NPD4721	Approved
0.7388	Intermediate Similarity	NPD4725	Approved
0.7388	Intermediate Similarity	NPD4726	Approved
0.7355	Intermediate Similarity	NPD7340	Approved
0.7348	Intermediate Similarity	NPD6353	Approved
0.7323	Intermediate Similarity	NPD1470	Approved
0.7317	Intermediate Similarity	NPD5691	Approved
0.7308	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD3638	Discontinued
0.7273	Intermediate Similarity	NPD6671	Approved
0.7266	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD1398	Phase 1
0.725	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD1283	Approved
0.7239	Intermediate Similarity	NPD3299	Clinical (unspecified phase)
0.7236	Intermediate Similarity	NPD7330	Discontinued
0.7226	Intermediate Similarity	NPD7003	Approved
0.7209	Intermediate Similarity	NPD2861	Phase 2
0.719	Intermediate Similarity	NPD1793	Approved
0.719	Intermediate Similarity	NPD1791	Approved
0.7185	Intermediate Similarity	NPD5408	Approved
0.7185	Intermediate Similarity	NPD5404	Approved
0.7185	Intermediate Similarity	NPD5406	Approved
0.7185	Intermediate Similarity	NPD5405	Approved
0.7177	Intermediate Similarity	NPD4235	Clinical (unspecified phase)
0.7177	Intermediate Similarity	NPD1651	Approved
0.7177	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD7910	Clinical (unspecified phase)
0.7165	Intermediate Similarity	NPD4749	Approved
0.7164	Intermediate Similarity	NPD7718	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD4908	Phase 1
0.713	Intermediate Similarity	NPD9500	Approved
0.7121	Intermediate Similarity	NPD8032	Phase 2
0.7111	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD5283	Phase 1
0.7105	Intermediate Similarity	NPD3028	Approved
0.7101	Intermediate Similarity	NPD8166	Discontinued
0.7087	Intermediate Similarity	NPD2232	Approved
0.7087	Intermediate Similarity	NPD2233	Approved
0.7087	Intermediate Similarity	NPD2230	Approved
0.7071	Intermediate Similarity	NPD2420	Approved
0.7071	Intermediate Similarity	NPD2421	Approved
0.7071	Intermediate Similarity	NPD7041	Phase 2
0.7071	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD3109	Approved
0.7068	Intermediate Similarity	NPD3110	Approved
0.7063	Intermediate Similarity	NPD2688	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD3143	Discontinued
0.7049	Intermediate Similarity	NPD5951	Approved
0.7031	Intermediate Similarity	NPD1669	Approved
0.7021	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7008	Intermediate Similarity	NPD1281	Approved
0.7008	Intermediate Similarity	NPD1610	Phase 2
0.7	Intermediate Similarity	NPD6584	Phase 3
0.6992	Remote Similarity	NPD709	Approved
0.6984	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.697	Remote Similarity	NPD7095	Approved
0.6963	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD4256	Phase 2
0.6957	Remote Similarity	NPD4257	Approved
0.6957	Remote Similarity	NPD7037	Approved
0.6953	Remote Similarity	NPD3070	Discontinued
0.695	Remote Similarity	NPD7390	Discontinued
0.6942	Remote Similarity	NPD228	Approved
0.6935	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD7636	Approved
0.6934	Remote Similarity	NPD6099	Approved
0.6934	Remote Similarity	NPD6100	Approved
0.6923	Remote Similarity	NPD9610	Approved
0.6923	Remote Similarity	NPD9608	Approved
0.6917	Remote Similarity	NPD2028	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD5451	Approved
0.6917	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD1476	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD3645	Discontinued
0.6889	Remote Similarity	NPD3657	Discovery
0.6875	Remote Similarity	NPD1611	Approved
0.6855	Remote Similarity	NPD7157	Approved
0.685	Remote Similarity	NPD2668	Approved
0.685	Remote Similarity	NPD2667	Approved
0.6846	Remote Similarity	NPD8651	Approved
0.6838	Remote Similarity	NPD2157	Approved
0.6825	Remote Similarity	NPD7741	Discontinued
0.6818	Remote Similarity	NPD4208	Discontinued
0.6815	Remote Similarity	NPD6346	Approved
0.6809	Remote Similarity	NPD8131	Suspended
0.6797	Remote Similarity	NPD1983	Approved
0.6797	Remote Similarity	NPD1981	Approved
0.6797	Remote Similarity	NPD1980	Approved
0.6794	Remote Similarity	NPD1164	Approved
0.6786	Remote Similarity	NPD2209	Approved
0.6786	Remote Similarity	NPD2211	Approved
0.6769	Remote Similarity	NPD6583	Phase 3
0.6769	Remote Similarity	NPD1755	Approved
0.6769	Remote Similarity	NPD6582	Phase 2
0.6769	Remote Similarity	NPD4659	Approved
0.6763	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD9377	Approved
0.6748	Remote Similarity	NPD9379	Approved
0.6748	Remote Similarity	NPD5535	Approved
0.6739	Remote Similarity	NPD4108	Discontinued
0.6736	Remote Similarity	NPD6273	Approved
0.672	Remote Similarity	NPD6387	Discontinued
0.6719	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD2684	Approved
0.6693	Remote Similarity	NPD1548	Phase 1
0.6692	Remote Similarity	NPD4212	Discontinued
0.6691	Remote Similarity	NPD2935	Discontinued
0.6691	Remote Similarity	NPD2979	Phase 3
0.6691	Remote Similarity	NPD2238	Phase 2
0.6691	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.669	Remote Similarity	NPD5699	Approved
0.6667	Remote Similarity	NPD3055	Approved
0.6667	Remote Similarity	NPD6674	Discontinued

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