NPASS Compound

Structure

CID153923 OpenBabel06191715522D 34 40 0 0 1 0 0 0 0 0999 V2000 -6.6989 1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4543 2.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 -2.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5031 -2.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 -0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 0.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2662 -0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3778 0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1836 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -1.4011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6837 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -0.1784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8089 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 -1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7661 1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 -1.4011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2463 -0.9341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8089 -0.4670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6837 -1.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 -0.4670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 0.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 0.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 -2.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 1.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 24 1 0 0 0 0 10 22 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 34 1 0 0 0 0 16 23 1 0 0 0 0 16 26 1 1 0 0 0 17 27 1 0 0 0 0 18 25 1 6 0 0 0 18 26 1 0 0 0 0 18 30 1 0 0 0 0 19 28 2 0 0 0 0 19 31 1 0 0 0 0 20 25 1 0 0 0 0 20 27 2 0 0 0 0 20 32 1 0 0 0 0 21 29 1 0 0 0 0 21 33 2 0 0 0 0 22 34 1 0 0 0 0 23 25 1 0 0 0 0 24 19 1 6 0 0 0 24 29 1 0 0 0 0 25 14 1 1 0 0 0 26 21 1 1 0 0 0 26 28 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	463.21
Volume:	456.843
LogP:	3.13
LogD:	2.646
LogS:	-4.105
# Rotatable Bonds:	0
TPSA:	107.97
# H-Bond Aceptor:	8
# H-Bond Donor:	3
# Rings:	8
# Heavy Atoms:	8

MedChem Properties

QED Drug-Likeness Score:	0.543
Synthetic Accessibility Score:	6.695
Fsp3:	0.577
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
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:	-5.247
MDCK Permeability:	2.615960329421796e-05
Pgp-inhibitor:	0.985
Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.109
20% Bioavailability (F20%):	0.905
30% Bioavailability (F30%):	0.887

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.558
Plasma Protein Binding (PPB):	80.36058807373047%
Volume Distribution (VD):	0.908
Pgp-substrate:	17.4637508392334%

ADMET: Metabolism

CYP1A2-inhibitor:	0.01
CYP1A2-substrate:	0.326
CYP2C19-inhibitor:	0.078
CYP2C19-substrate:	0.884
CYP2C9-inhibitor:	0.387
CYP2C9-substrate:	0.097
CYP2D6-inhibitor:	0.042
CYP2D6-substrate:	0.128
CYP3A4-inhibitor:	0.876
CYP3A4-substrate:	0.904

ADMET: Excretion

Clearance (CL):	5.718
Half-life (T1/2):	0.31

ADMET: Toxicity

hERG Blockers:	0.012
Human Hepatotoxicity (H-HT):	0.831
Drug-inuced Liver Injury (DILI):	0.882
AMES Toxicity:	0.54
Rat Oral Acute Toxicity:	0.992
Maximum Recommended Daily Dose:	0.969
Skin Sensitization:	0.324
Carcinogencity:	0.963
Eye Corrosion:	0.003
Eye Irritation:	0.005
Respiratory Toxicity:	0.883

Download Data

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

Natural Product: NPC153923

Natural Product ID:	NPC153923
*Common Name:**	Sclerotiamide
IUPAC Name:	n.a.
Synonyms:	Sclerotiamide
Standard InCHIKey:	CFJMAERFDLWMJL-LQKPOZSPSA-N
Standard InCHI:	InChI=1S/C26H29N3O5/c1-22(2)10-8-13-15(34-22)7-6-14-17(13)27-20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)28-26)9-5-11-29(24)21(26)33/h6-8,10,16,18,30H,5,9,11-12H2,1-4H3,(H,27,32)(H,28,31)/t16-,18-,24-,25-,26+/m0/s1
SMILES:	CC1(C)C=Cc2c(ccc3c2N=C([C@]23[C@@H]([C@]34[C@@H](C[C@@]5(CCCN5C3=O)C(=N4)O)C2(C)C)O)O)O1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL511731
PubChem CID:	10647785
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0000123] Benzopyrans [CHEMONTID:0003410] 1-benzopyrans [CHEMONTID:0003522] 2,2-dimethyl-1-benzopyrans

*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
NPO21005	Baphia nitida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/0031-9422(92)80059-N]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	xylem	n.a.	DOI[10.1016/S0040-4039(00)86970-1]
NPO4343	Guanomyces polythrix	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	PMID[10869195]
NPO7803	Aspergillus sclerotiorum	Species	Aspergillaceae	Eukaryota	sclerotia	n.a.	n.a.	PMID[10924188]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	rhizosphere	Sonoran desert	n.a.	PMID[15620238]
NPO17256	Kobresia nepalensis	Species	Cyperaceae	Eukaryota	n.a.	stem	n.a.	PMID[16508191]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17340534]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17542490]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17564467]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19053517]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21366228]
NPO19192	Sinocalamus affinis	Species	n.a.	n.a.	skin-removed stems	Pingle Town, Sichuang Province, China	2008-AUG	PMID[21469695]
NPO19192	Sinocalamus affinis	Species	n.a.	n.a.	n.a.	stem	n.a.	PMID[21469695]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21718031]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21854017]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	healthy leaf of Ginkgo biloba	campus of Nanjing University, Nanjing, China	2008-OCT	PMID[22196792]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	isolated from the sponge Xestospongia testudinaria	n.a.	n.a.	PMID[22225637]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	Isolated from a sandy-loam soil sample	50 m inland from Waikiki Beach, Honolulu, Hawaii	2010-JUL	PMID[22400916]
NPO19192	Sinocalamus affinis	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[22690646]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22703109]
NPO19901	Emilia sonchifolia	Species	Asteraceae	Eukaryota	n.a.	aerial part	n.a.	PMID[23397723]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23527875]
NPO32643	aspergillus westerdijkiae dffscs013	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23701598]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24050204]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25001296]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25581396]
NPO20739	Jungermannia hyalina	Species	Jungermanniaceae	Eukaryota	n.a.	Guangxi Zhuang Autonomous Region, China	n.a.	PMID[25856683]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26273902]
NPO21618	Ircinia oros	Species	Irciniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[28840725]
NPO41365	Aspergillus sulphureus + Isaria felina	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[29884864]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31012585]
NPO21679	Nuphar lutea	Species	Nymphaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31182315]
NPO20212	Callistemon viminalis	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31276403]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33305943]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[3760884]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6736970]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6875576]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6875577]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	xylem	n.a.	PMID[6875577]
NPO20671	Selliguea feei	Species	Polypodiaceae	Eukaryota	Rhizomes	n.a.	n.a.	PMID[8254348]
NPO7803	Aspergillus sclerotiorum	Species	Aspergillaceae	Eukaryota	Sclerotia	n.a.	n.a.	PMID[8946752]
NPO21679	Nuphar lutea	Species	Nymphaeaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19488	Trifolium subterraneum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19017	Prangos pabularia	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19901	Emilia sonchifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8650.1	Perilla frutescens var. arguta	Varieties	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8678	Trillium camschatcense	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19488	Trifolium subterraneum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19901	Emilia sonchifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17256	Kobresia nepalensis	Species	Cyperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8650.1	Perilla frutescens var. arguta	Varieties	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19017	Prangos pabularia	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11966	Euphorbia kamerunica	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21679	Nuphar lutea	Species	Nymphaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19017	Prangos pabularia	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19901	Emilia sonchifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20739	Jungermannia hyalina	Species	Jungermanniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17256	Kobresia nepalensis	Species	Cyperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20340	Pausinystalia mayumbensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20408	Ajuga spectabilis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14466	Penicillium olsonii	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20872	Melampodium heterophyllum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21231	Astragalus tragacantha	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21426	Alstroemeria revoluta	Species	Alstroemeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21486	Marrubium alysson	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18096	Excoecaria oppositifolia	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19622	Euphorbia marginata	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26840	Litsea aciculata	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19901	Emilia sonchifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21088	Litsea pulchella	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19192	Sinocalamus affinis	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO20671	Selliguea feei	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22510	Eupatorium havanense	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20813	Myrmica sabuleti	Species	Formicidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2854	Gymnosporia senegalensis	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21365	Ligularia muliensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21679	Nuphar lutea	Species	Nymphaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17515	Pronephrium triphyllum	Species	Thelypteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3777	Stevia chamaedrys	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20546	Cissus pallidiflorus	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11622.1	Shuteria involucrata var. vestita	Varieties	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19986	Crataegus davisii	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21289	Teucrium oxylepis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16907	Pentzia incana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19017	Prangos pabularia	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21618	Ircinia oros	Species	Irciniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8650.1	Perilla frutescens var. arguta	Varieties	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14136	Acherontia atropus	Species	Sphingidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3237	Mytilus edulis	Species	Mytilidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4343	Guanomyces polythrix	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20051	Gardenia collinsae	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18620	Grindelia acutifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20612	Ursinia abrotanifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15216	Encephalartos altensteinii	Species	Zamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16454	Crinum erubescens	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19488	Trifolium subterraneum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14330	Agave aurea	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16044	Cupressus lawsoniana	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13260	Eria foetida	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11966	Euphorbia kamerunica	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20212	Callistemon viminalis	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21005	Baphia nitida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19773	Xenorhabdus bovienii	Species	Morganellaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO8678	Trillium camschatcense	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21550	Achillea macrophylla	Species	Asteraceae	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
EC50	2
GI50	1
IC50	5
MIC	1
Others	5

Activity Type	# Activity
Cell Line	4
Individual Protein	4
NON-MOLECULAR	1
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000.0	nM	PMID[458879]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	26000.0	nM	PMID[458879]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	45000.0	nM	PMID[458879]
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000.0	nM	PMID[458879]
NPT5883	Individual Protein	ATP-dependent Clp protease proteolytic subunit	Escherichia coli (strain K12)	Ratio EC50	=	2.2	n.a.	PMID[458880]
NPT5883	Individual Protein	ATP-dependent Clp protease proteolytic subunit	Escherichia coli (strain K12)	EC50	=	39600.0	nM	PMID[458880]
NPT5883	Individual Protein	ATP-dependent Clp protease proteolytic subunit	Escherichia coli (strain K12)	EC50	=	87500.0	nM	PMID[458880]
NPT5883	Individual Protein	ATP-dependent Clp protease proteolytic subunit	Escherichia coli (strain K12)	Activity	=	29909.0	RFU	PMID[458880]
NPT915	Organism	Helicoverpa zea	Helicoverpa zea	Activity	=	46.0	%	PMID[458877]
NPT915	Organism	Helicoverpa zea	Helicoverpa zea	Activity	=	98.0	%	PMID[458877]
NPT4733	Organism	Carpophilus	Carpophilus	GI50	>	25.0	ug.mL-1	PMID[458877]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	44.0	%	PMID[458877]
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	200000.0	nM	PMID[458878]
NPT20	Organism	Candida albicans	Candida albicans	IC50	=	93500.0	nM	PMID[458878]

☑ 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 NPC153923 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	355
0.1-0.2	1626
0.2-0.3	5268
0.3-0.4	12670
0.4-0.5	14734
0.5-0.6	7209
0.6-0.7	769
0.7-0.8	40
0.8-0.85	15
0.85-0.9	6
0.9-0.95	3
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9796	High Similarity	NPC37957
0.9485	High Similarity	NPC205926
0.8925	High Similarity	NPC49583
0.8447	Intermediate Similarity	NPC476651
0.8157	Intermediate Similarity	NPC266994
0.8082	Intermediate Similarity	NPC74216
0.8018	Intermediate Similarity	NPC250960
0.8018	Intermediate Similarity	NPC71539
0.7931	Intermediate Similarity	NPC204970
0.7907	Intermediate Similarity	NPC470001
0.7907	Intermediate Similarity	NPC470002
0.7883	Intermediate Similarity	NPC470821
0.7612	Intermediate Similarity	NPC39822
0.7585	Intermediate Similarity	NPC189079
0.7573	Intermediate Similarity	NPC174629
0.7542	Intermediate Similarity	NPC133609
0.7489	Intermediate Similarity	NPC131486
0.7477	Intermediate Similarity	NPC219397
0.7411	Intermediate Similarity	NPC46259
0.7281	Intermediate Similarity	NPC14339
0.7212	Intermediate Similarity	NPC473007
0.7207	Intermediate Similarity	NPC127996
0.7156	Intermediate Similarity	NPC473008
0.7123	Intermediate Similarity	NPC28510
0.7097	Intermediate Similarity	NPC67904
0.7093	Intermediate Similarity	NPC222046
0.7089	Intermediate Similarity	NPC473004
0.7075	Intermediate Similarity	NPC473569
0.7049	Intermediate Similarity	NPC244543
0.7009	Intermediate Similarity	NPC82541
0.6996	Remote Similarity	NPC477160
0.6955	Remote Similarity	NPC473005
0.6943	Remote Similarity	NPC288110
0.6937	Remote Similarity	NPC477161
0.6927	Remote Similarity	NPC100863
0.6923	Remote Similarity	NPC473460
0.6913	Remote Similarity	NPC318525
0.6913	Remote Similarity	NPC10653
0.6904	Remote Similarity	NPC151171
0.6894	Remote Similarity	NPC477397
0.6892	Remote Similarity	NPC87714
0.6889	Remote Similarity	NPC14390
0.6886	Remote Similarity	NPC234772
0.688	Remote Similarity	NPC470480
0.6867	Remote Similarity	NPC122886
0.6866	Remote Similarity	NPC243626
0.6866	Remote Similarity	NPC230313
0.6837	Remote Similarity	NPC474059
0.6837	Remote Similarity	NPC283207
0.6833	Remote Similarity	NPC474183
0.6833	Remote Similarity	NPC470784
0.683	Remote Similarity	NPC79130
0.6828	Remote Similarity	NPC159815
0.6826	Remote Similarity	NPC77777
0.6826	Remote Similarity	NPC303658
0.6809	Remote Similarity	NPC473458
0.6809	Remote Similarity	NPC471513
0.6794	Remote Similarity	NPC211713
0.6794	Remote Similarity	NPC88378
0.6787	Remote Similarity	NPC138830
0.678	Remote Similarity	NPC469479
0.678	Remote Similarity	NPC254700
0.6776	Remote Similarity	NPC262725
0.677	Remote Similarity	NPC471561
0.6763	Remote Similarity	NPC470785
0.6762	Remote Similarity	NPC477393
0.6758	Remote Similarity	NPC308709
0.6757	Remote Similarity	NPC232600
0.6754	Remote Similarity	NPC10732
0.6749	Remote Similarity	NPC469722
0.6749	Remote Similarity	NPC477395
0.6729	Remote Similarity	NPC315542
0.6726	Remote Similarity	NPC474077
0.6723	Remote Similarity	NPC115588
0.6722	Remote Similarity	NPC184680
0.6712	Remote Similarity	NPC127178
0.6707	Remote Similarity	NPC477396
0.6699	Remote Similarity	NPC21752
0.6699	Remote Similarity	NPC298851
0.6699	Remote Similarity	NPC181138
0.6699	Remote Similarity	NPC293255
0.6699	Remote Similarity	NPC276993
0.6699	Remote Similarity	NPC210415
0.6696	Remote Similarity	NPC293347
0.6683	Remote Similarity	NPC67080
0.6667	Remote Similarity	NPC329731
0.6667	Remote Similarity	NPC203972
0.6667	Remote Similarity	NPC473422
0.6667	Remote Similarity	NPC471825
0.6667	Remote Similarity	NPC4910
0.6667	Remote Similarity	NPC197125
0.6652	Remote Similarity	NPC108826
0.6652	Remote Similarity	NPC217903
0.6652	Remote Similarity	NPC311357
0.6652	Remote Similarity	NPC473006
0.6651	Remote Similarity	NPC206061
0.6651	Remote Similarity	NPC475421
0.6651	Remote Similarity	NPC22476
0.6639	Remote Similarity	NPC194740
0.6638	Remote Similarity	NPC126556
0.6636	Remote Similarity	NPC470112
0.6636	Remote Similarity	NPC470903
0.6636	Remote Similarity	NPC167763
0.6624	Remote Similarity	NPC128115
0.6624	Remote Similarity	NPC476436
0.6623	Remote Similarity	NPC314817
0.6623	Remote Similarity	NPC66191
0.6623	Remote Similarity	NPC316297
0.6618	Remote Similarity	NPC71205
0.6609	Remote Similarity	NPC116178
0.6609	Remote Similarity	NPC470482
0.6609	Remote Similarity	NPC470481
0.6608	Remote Similarity	NPC198160
0.6606	Remote Similarity	NPC303214
0.6585	Remote Similarity	NPC263709
0.6585	Remote Similarity	NPC63210
0.6585	Remote Similarity	NPC243673
0.6585	Remote Similarity	NPC97380
0.6585	Remote Similarity	NPC310403
0.6585	Remote Similarity	NPC148468
0.658	Remote Similarity	NPC321166
0.657	Remote Similarity	NPC293164
0.657	Remote Similarity	NPC471394
0.6568	Remote Similarity	NPC148124
0.6561	Remote Similarity	NPC184933
0.6561	Remote Similarity	NPC59827
0.656	Remote Similarity	NPC217294
0.6555	Remote Similarity	NPC469505
0.655	Remote Similarity	NPC475133
0.655	Remote Similarity	NPC168250
0.6543	Remote Similarity	NPC291173
0.6538	Remote Similarity	NPC470069
0.6538	Remote Similarity	NPC52059
0.6537	Remote Similarity	NPC264176
0.6527	Remote Similarity	NPC248903
0.6525	Remote Similarity	NPC99724
0.652	Remote Similarity	NPC470484
0.6516	Remote Similarity	NPC470485
0.6513	Remote Similarity	NPC477394
0.6509	Remote Similarity	NPC30749
0.6502	Remote Similarity	NPC161804
0.6502	Remote Similarity	NPC272706
0.65	Remote Similarity	NPC203628
0.6498	Remote Similarity	NPC299806
0.6495	Remote Similarity	NPC126515
0.6495	Remote Similarity	NPC472331
0.6495	Remote Similarity	NPC274002
0.6494	Remote Similarity	NPC471532
0.6491	Remote Similarity	NPC195787
0.6491	Remote Similarity	NPC246140
0.649	Remote Similarity	NPC472923
0.6489	Remote Similarity	NPC475489
0.6488	Remote Similarity	NPC476429
0.6485	Remote Similarity	NPC26928
0.6484	Remote Similarity	NPC471395
0.6481	Remote Similarity	NPC189661
0.6479	Remote Similarity	NPC168153
0.6479	Remote Similarity	NPC476441
0.6476	Remote Similarity	NPC41216
0.6473	Remote Similarity	NPC477527
0.6471	Remote Similarity	NPC475565
0.6471	Remote Similarity	NPC475349
0.6471	Remote Similarity	NPC475292
0.6468	Remote Similarity	NPC276120
0.6466	Remote Similarity	NPC119722
0.6466	Remote Similarity	NPC260909
0.6466	Remote Similarity	NPC305542
0.646	Remote Similarity	NPC472329
0.646	Remote Similarity	NPC472330
0.6459	Remote Similarity	NPC471396
0.6456	Remote Similarity	NPC153694
0.6456	Remote Similarity	NPC211525
0.6449	Remote Similarity	NPC127082
0.6447	Remote Similarity	NPC475147
0.6444	Remote Similarity	NPC231924
0.6442	Remote Similarity	NPC472121
0.6439	Remote Similarity	NPC161827
0.6438	Remote Similarity	NPC21425
0.6432	Remote Similarity	NPC295898
0.6432	Remote Similarity	NPC15987
0.6432	Remote Similarity	NPC52801
0.6429	Remote Similarity	NPC251071
0.6429	Remote Similarity	NPC67401
0.6426	Remote Similarity	NPC305984
0.6425	Remote Similarity	NPC470483
0.6418	Remote Similarity	NPC9373
0.6415	Remote Similarity	NPC89831
0.6414	Remote Similarity	NPC476069
0.6411	Remote Similarity	NPC469452
0.6406	Remote Similarity	NPC98197
0.6402	Remote Similarity	NPC475442
0.64	Remote Similarity	NPC234933
0.6393	Remote Similarity	NPC291759
0.6391	Remote Similarity	NPC478075
0.6389	Remote Similarity	NPC166169
0.6387	Remote Similarity	NPC329830
0.6387	Remote Similarity	NPC128476
0.6385	Remote Similarity	NPC137627
0.6385	Remote Similarity	NPC476425
0.6383	Remote Similarity	NPC471531

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 NPC153923 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	211
0.1-0.2	592
0.2-0.3	878
0.3-0.4	2229
0.4-0.5	3016
0.5-0.6	2020
0.6-0.7	204
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
0.7014	Intermediate Similarity	NPD7174	Clinical (unspecified phase)
0.6861	Remote Similarity	NPD8161	Suspended
0.6818	Remote Similarity	NPD7811	Phase 3
0.6818	Remote Similarity	NPD7810	Phase 3
0.6806	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD5617	Suspended
0.6651	Remote Similarity	NPD2215	Approved
0.6651	Remote Similarity	NPD2216	Approved
0.6638	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD4771	Phase 2
0.6636	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6635	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD5967	Approved
0.6593	Remote Similarity	NPD3298	Approved
0.6587	Remote Similarity	NPD2041	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD2042	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD4981	Phase 2
0.6518	Remote Similarity	NPD3297	Approved
0.6513	Remote Similarity	NPD7821	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD2904	Discontinued
0.6502	Remote Similarity	NPD4605	Approved
0.6502	Remote Similarity	NPD8428	Approved
0.6502	Remote Similarity	NPD8427	Approved
0.6502	Remote Similarity	NPD8429	Approved
0.6502	Remote Similarity	NPD4604	Approved
0.6496	Remote Similarity	NPD8461	Discontinued
0.6478	Remote Similarity	NPD3591	Approved
0.6478	Remote Similarity	NPD3592	Approved
0.6471	Remote Similarity	NPD3601	Discontinued
0.6471	Remote Similarity	NPD7820	Phase 3
0.6466	Remote Similarity	NPD8460	Approved
0.6466	Remote Similarity	NPD8459	Approved
0.6463	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.646	Remote Similarity	NPD7566	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD7131	Phase 3
0.6436	Remote Similarity	NPD7019	Approved
0.6436	Remote Similarity	NPD7020	Approved
0.6429	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD5900	Clinical (unspecified phase)
0.6417	Remote Similarity	NPD7426	Phase 1
0.6415	Remote Similarity	NPD2388	Discontinued
0.6415	Remote Similarity	NPD8051	Clinical (unspecified phase)
0.6409	Remote Similarity	NPD5620	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD3802	Phase 3
0.6394	Remote Similarity	NPD6063	Approved
0.6392	Remote Similarity	NPD8255	Phase 2
0.639	Remote Similarity	NPD5811	Approved
0.6388	Remote Similarity	NPD6321	Discontinued
0.6388	Remote Similarity	NPD6238	Discontinued
0.6383	Remote Similarity	NPD5562	Approved
0.6383	Remote Similarity	NPD5561	Approved
0.6379	Remote Similarity	NPD5645	Phase 3
0.6377	Remote Similarity	NPD8466	Approved
0.6377	Remote Similarity	NPD8465	Approved
0.6377	Remote Similarity	NPD8467	Approved
0.6372	Remote Similarity	NPD5521	Clinical (unspecified phase)
0.6371	Remote Similarity	NPD5496	Approved
0.6368	Remote Similarity	NPD7315	Approved
0.6364	Remote Similarity	NPD3863	Clinical (unspecified phase)
0.6356	Remote Similarity	NPD2974	Approved
0.6356	Remote Similarity	NPD2973	Approved
0.6356	Remote Similarity	NPD3949	Clinical (unspecified phase)
0.6356	Remote Similarity	NPD2975	Approved
0.6344	Remote Similarity	NPD4580	Approved
0.6336	Remote Similarity	NPD8363	Approved
0.6336	Remote Similarity	NPD8364	Approved
0.6333	Remote Similarity	NPD3912	Discontinued
0.6321	Remote Similarity	NPD6457	Approved
0.6318	Remote Similarity	NPD3153	Approved
0.6318	Remote Similarity	NPD3154	Approved
0.6316	Remote Similarity	NPD7048	Phase 3
0.6311	Remote Similarity	NPD8249	Clinical (unspecified phase)
0.6308	Remote Similarity	NPD2248	Approved
0.6308	Remote Similarity	NPD2246	Approved
0.6306	Remote Similarity	NPD2845	Phase 2
0.6306	Remote Similarity	NPD2843	Phase 2
0.6304	Remote Similarity	NPD3946	Clinical (unspecified phase)
0.6301	Remote Similarity	NPD7281	Phase 3
0.6301	Remote Similarity	NPD7280	Phase 3
0.63	Remote Similarity	NPD3655	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD3793	Phase 3
0.6296	Remote Similarity	NPD3965	Phase 1
0.6293	Remote Similarity	NPD8027	Approved
0.629	Remote Similarity	NPD3119	Phase 1
0.629	Remote Similarity	NPD3120	Approved
0.629	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD8492	Approved
0.6288	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6283	Remote Similarity	NPD8425	Approved
0.6283	Remote Similarity	NPD8426	Approved
0.6281	Remote Similarity	NPD7186	Phase 3
0.6278	Remote Similarity	NPD6504	Approved
0.6278	Remote Similarity	NPD6505	Approved
0.6276	Remote Similarity	NPD3437	Discontinued
0.6272	Remote Similarity	NPD6519	Phase 2
0.6271	Remote Similarity	NPD7559	Phase 2
0.627	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.627	Remote Similarity	NPD8359	Phase 2
0.6269	Remote Similarity	NPD8107	Approved
0.6262	Remote Similarity	NPD814	Clinical (unspecified phase)
0.6261	Remote Similarity	NPD1339	Discontinued
0.6261	Remote Similarity	NPD7497	Discontinued
0.6255	Remote Similarity	NPD8108	Approved
0.625	Remote Similarity	NPD7118	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5937	Approved
0.6245	Remote Similarity	NPD3441	Approved
0.6245	Remote Similarity	NPD8149	Discontinued
0.6245	Remote Similarity	NPD2493	Approved
0.6245	Remote Similarity	NPD3450	Approved
0.6245	Remote Similarity	NPD3442	Approved
0.6245	Remote Similarity	NPD2494	Approved
0.6245	Remote Similarity	NPD3452	Approved
0.6244	Remote Similarity	NPD7485	Phase 3
0.6244	Remote Similarity	NPD7484	Phase 3
0.624	Remote Similarity	NPD6790	Phase 1
0.6239	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6239	Remote Similarity	NPD3823	Discontinued
0.6239	Remote Similarity	NPD4361	Phase 2
0.6239	Remote Similarity	NPD6654	Clinical (unspecified phase)
0.6239	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6234	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.6234	Remote Similarity	NPD6644	Discontinued
0.6234	Remote Similarity	NPD4040	Phase 1
0.6234	Remote Similarity	NPD4583	Approved
0.6234	Remote Similarity	NPD4582	Approved
0.6228	Remote Similarity	NPD6874	Approved
0.6228	Remote Similarity	NPD5547	Clinical (unspecified phase)
0.6224	Remote Similarity	NPD8311	Discontinued
0.6224	Remote Similarity	NPD6997	Phase 2
0.6222	Remote Similarity	NPD4539	Phase 1
0.6221	Remote Similarity	NPD3050	Clinical (unspecified phase)
0.6221	Remote Similarity	NPD5313	Approved
0.6221	Remote Similarity	NPD5312	Approved
0.6217	Remote Similarity	NPD3106	Clinical (unspecified phase)
0.6217	Remote Similarity	NPD5848	Clinical (unspecified phase)
0.6215	Remote Similarity	NPD7608	Discontinued
0.621	Remote Similarity	NPD6104	Discontinued
0.6205	Remote Similarity	NPD2490	Approved
0.6205	Remote Similarity	NPD2488	Approved
0.6205	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.62	Remote Similarity	NPD7560	Approved
0.6199	Remote Similarity	NPD6556	Clinical (unspecified phase)
0.6197	Remote Similarity	NPD6037	Discontinued
0.6196	Remote Similarity	NPD8367	Approved
0.6194	Remote Similarity	NPD4373	Phase 2
0.6193	Remote Similarity	NPD5557	Phase 1
0.6192	Remote Similarity	NPD6568	Discontinued
0.619	Remote Similarity	NPD4004	Approved
0.619	Remote Similarity	NPD4002	Approved
0.619	Remote Similarity	NPD6668	Clinical (unspecified phase)
0.619	Remote Similarity	NPD4946	Phase 2
0.619	Remote Similarity	NPD7064	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD7178	Clinical (unspecified phase)
0.6185	Remote Similarity	NPD4846	Phase 2
0.6183	Remote Similarity	NPD7556	Discontinued
0.6182	Remote Similarity	NPD7190	Clinical (unspecified phase)
0.618	Remote Similarity	NPD7584	Approved
0.6179	Remote Similarity	NPD6533	Clinical (unspecified phase)
0.6179	Remote Similarity	NPD7284	Clinical (unspecified phase)
0.6178	Remote Similarity	NPD5587	Approved
0.6174	Remote Similarity	NPD3416	Discontinued
0.6164	Remote Similarity	NPD6878	Phase 2
0.6164	Remote Similarity	NPD6879	Phase 2
0.6161	Remote Similarity	NPD4259	Approved
0.6161	Remote Similarity	NPD7318	Phase 3
0.6161	Remote Similarity	NPD4258	Approved
0.6154	Remote Similarity	NPD2968	Approved
0.6154	Remote Similarity	NPD2971	Approved
0.6154	Remote Similarity	NPD7391	Discontinued
0.6151	Remote Similarity	NPD6716	Phase 1
0.6151	Remote Similarity	NPD3940	Clinical (unspecified phase)
0.6147	Remote Similarity	NPD7627	Approved
0.6147	Remote Similarity	NPD7626	Approved
0.6144	Remote Similarity	NPD1945	Phase 1
0.6143	Remote Similarity	NPD4951	Discontinued
0.6143	Remote Similarity	NPD4434	Approved
0.614	Remote Similarity	NPD4979	Clinical (unspecified phase)
0.6138	Remote Similarity	NPD4952	Phase 3
0.6137	Remote Similarity	NPD7607	Clinical (unspecified phase)
0.6136	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6133	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.613	Remote Similarity	NPD2339	Phase 3
0.6126	Remote Similarity	NPD6851	Approved
0.6126	Remote Similarity	NPD6853	Approved
0.6126	Remote Similarity	NPD6021	Clinical (unspecified phase)
0.6125	Remote Similarity	NPD6198	Phase 1
0.6124	Remote Similarity	NPD6502	Phase 2
0.6121	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6119	Remote Similarity	NPD5484	Approved
0.6119	Remote Similarity	NPD5485	Approved
0.6117	Remote Similarity	NPD2335	Discontinued
0.6116	Remote Similarity	NPD4435	Approved
0.6116	Remote Similarity	NPD7291	Discontinued
0.6116	Remote Similarity	NPD6040	Clinical (unspecified phase)
0.6116	Remote Similarity	NPD8025	Phase 2
0.6114	Remote Similarity	NPD6060	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD5294	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