NPASS Compound

Structure

CID7715 OpenBabel06191715332D 44 50 0 0 1 0 0 0 0 0999 V2000 2.3821 4.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4552 0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -1.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 4.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 2.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 3.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 3.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 2.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 -0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 3.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 4.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 -1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 3.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 3.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 2.7830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9860 0.5088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0072 3.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 4.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 -0.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 3.2830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 0.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 -0.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -1.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -1.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 4.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 8 1 0 0 0 0 5 21 2 0 0 0 0 6 9 2 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 7 22 1 0 0 0 0 8 25 2 0 0 0 0 9 25 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 22 2 0 0 0 0 17 30 1 0 0 0 0 18 23 2 0 0 0 0 18 31 1 0 0 0 0 19 24 2 0 0 0 0 19 33 1 0 0 0 0 20 26 2 0 0 0 0 20 32 1 0 0 0 0 23 26 1 0 0 0 0 24 34 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 27 16 1 1 0 0 0 27 37 1 0 0 0 0 28 15 1 1 0 0 0 28 34 1 0 0 0 0 28 38 1 0 0 0 0 29 30 2 0 0 0 0 29 39 1 0 0 0 0 30 43 1 0 0 0 0 31 32 2 0 0 0 0 31 41 1 0 0 0 0 32 44 1 0 0 0 0 33 35 2 0 0 0 0 33 42 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 44 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	594.27
Volume:	614.414
LogP:	5.69
LogD:	3.865
LogS:	-4.192
# Rotatable Bonds:	2
TPSA:	83.86
# H-Bond Aceptor:	8
# H-Bond Donor:	2
# Rings:	8
# Heavy Atoms:	8

MedChem Properties

QED Drug-Likeness Score:	0.27
Synthetic Accessibility Score:	5.759
Fsp3:	0.333
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	1
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.653
MDCK Permeability:	2.262005364173092e-05
Pgp-inhibitor:	0.997
Pgp-substrate:	0.43
Human Intestinal Absorption (HIA):	0.006
20% Bioavailability (F20%):	0.691
30% Bioavailability (F30%):	0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.186
Plasma Protein Binding (PPB):	85.11974334716797%
Volume Distribution (VD):	1.009
Pgp-substrate:	15.466694831848145%

ADMET: Metabolism

CYP1A2-inhibitor:	0.081
CYP1A2-substrate:	0.967
CYP2C19-inhibitor:	0.074
CYP2C19-substrate:	0.942
CYP2C9-inhibitor:	0.059
CYP2C9-substrate:	0.51
CYP2D6-inhibitor:	0.015
CYP2D6-substrate:	0.949
CYP3A4-inhibitor:	0.062
CYP3A4-substrate:	0.947

ADMET: Excretion

Clearance (CL):	11.052
Half-life (T1/2):	0.572

ADMET: Toxicity

hERG Blockers:	0.949
Human Hepatotoxicity (H-HT):	0.033
Drug-inuced Liver Injury (DILI):	0.466
AMES Toxicity:	0.173
Rat Oral Acute Toxicity:	0.387
Maximum Recommended Daily Dose:	0.993
Skin Sensitization:	0.925
Carcinogencity:	0.052
Eye Corrosion:	0.003
Eye Irritation:	0.005
Respiratory Toxicity:	0.308

Download Data

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

Natural Product: NPC7715

Natural Product ID:	NPC7715
*Common Name:**	LFFQVHXIFJLJSP-IZLXSDGUSA-N
IUPAC Name:	n.a.
Synonyms:	(+)-Aromoline
Standard InCHIKey:	LFFQVHXIFJLJSP-IZLXSDGUSA-N
Standard InCHI:	InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
SMILES:	COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1O)OC)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL508781
PubChem CID:	362574
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0001392] Lignans, neolignans and related compounds

*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
NPO14431	Dunaliella salina	Species	Dunaliellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14664856]
NPO20891	Coleonema pulchellum	Species	Rutaceae	Eukaryota	n.a.	Costa Rica; Bartica, Guyana	n.a.	PMID[16124770]
NPO16121	Pestalotiopsis disseminata	Species	Sporocadaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16643036]
NPO8786	Acanthella costata	Species	Melastomataceae	Eukaryota	n.a.	(25 m) at Sykes Reef (Capricorn-Bunker Group Great Barrier Reef), Australia	n.a.	PMID[19243956]
NPO8786	Acanthella costata	Species	Melastomataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19243956]
NPO10590.1	Morus alba var. multicaulis	Varieties	Moraceae	Eukaryota	Fruits	Zhenjiang, Jiangsu Province, China		PMID[23060696]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	leaves and stems	n.a.	n.a.	PMID[25442304]
NPO16121	Pestalotiopsis disseminata	Species	Sporocadaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26641923]
NPO17909	Berberis vulgaris	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30701972]
NPO5921	Xestospongia caycedoi	Species	Petrosiidae	Eukaryota	n.a.	Fijian	n.a.	PMID[3430171]
NPO10681	Pycnarrhena longifolia	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22044	Tamarix chinensis	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16315	Xylopia columbiana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17909	Berberis vulgaris	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6484	Alstonia venenata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17909	Berberis vulgaris	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22044	Tamarix chinensis	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20891	Coleonema pulchellum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6484	Alstonia venenata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10681	Pycnarrhena longifolia	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16315	Xylopia columbiana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6484	Alstonia venenata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17909	Berberis vulgaris	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22044	Tamarix chinensis	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO22044	Tamarix chinensis	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10590.1	Morus alba var. multicaulis	Varieties	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21985	Koenigia coriaria	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14287	Alnus formosana	Species	Betulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO279	Mahonia morrisonensis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO7772	Conyza aegyptiaca	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8786	Acanthella costata	Species	Melastomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5485	Rothmannia globosa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16315	Xylopia columbiana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5828	Conger vulgaris	Species	Congridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20451	Vitex scabra	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22767	Phomopsis cassiae	Species	Valsaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16121	Pestalotiopsis disseminata	Species	Sporocadaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20891	Coleonema pulchellum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7219	Vernonia potamophila	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2307	Trigonella corniculata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7938	Merendera manissadjianii	Species	Colchicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6484	Alstonia venenata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21496	Pilosocereus chrysacanthus	Species	Cactaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20712	Panax quinquefolius	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5921	Xestospongia caycedoi	Species	Petrosiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4954.1	Eleutherococcus divaricatus var. chiisanensis	Varieties	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1357	Cussonia paniculata	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12469	Swainsona procumbens	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22625	Copris tripartitus	Species	Scarabaeidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17909	Berberis vulgaris	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13306	Choisya ternata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7284	Machilus glaucescens	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22044	Tamarix chinensis	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15692	Lampropeltis getula	Species	Colubridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20320	Cryptostegia madagascariensis	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14431	Dunaliella salina	Species	Dunaliellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16133	Hymenoxys richardsonii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10681	Pycnarrhena longifolia	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9429	Dalbergia sissoides	Species	Fabaceae	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
ED50	1
GI50	60
IC50	5
Ki	2
Others	5

Activity Type	# Activity
Cell Line	61
Individual Protein	6
Organism	2
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	ED50	=	14800.0	nM	PMID[543728]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	4168.69	nM	PMID[543729]
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	n.a.	10715.19	nM	PMID[543729]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	19364.22	nM	PMID[543729]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	22387.21	nM	PMID[543729]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	12647.36	nM	PMID[543729]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	6637.43	nM	PMID[543729]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	6683.44	nM	PMID[543729]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	n.a.	15066.07	nM	PMID[543729]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	3228.49	nM	PMID[543729]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	7328.25	nM	PMID[543729]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	17298.16	nM	PMID[543729]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	2564.48	nM	PMID[543729]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	16710.91	nM	PMID[543729]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	10185.91	nM	PMID[543729]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	8413.95	nM	PMID[543729]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	16368.17	nM	PMID[543729]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	24490.63	nM	PMID[543729]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	9484.18	nM	PMID[543729]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	14927.94	nM	PMID[543729]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	23604.78	nM	PMID[543729]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	20892.96	nM	PMID[543729]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	n.a.	10256.52	nM	PMID[543729]
NPT385	Cell Line	SR	Homo sapiens	GI50	n.a.	1625.55	nM	PMID[543729]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	13551.89	nM	PMID[543729]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	16519.62	nM	PMID[543729]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	9015.71	nM	PMID[543729]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	11040.79	nM	PMID[543729]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	2249.05	nM	PMID[543729]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	16865.53	nM	PMID[543729]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	5333.35	nM	PMID[543729]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	16904.41	nM	PMID[543729]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	4943.11	nM	PMID[543729]
NPT457	Cell Line	BT-549	Homo sapiens	GI50	n.a.	12852.87	nM	PMID[543729]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	12274.39	nM	PMID[543729]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	7046.93	nM	PMID[543729]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	15170.5	nM	PMID[543729]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	18793.17	nM	PMID[543729]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	9289.66	nM	PMID[543729]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	5767.66	nM	PMID[543729]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	14421.15	nM	PMID[543729]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	16710.91	nM	PMID[543729]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	13304.54	nM	PMID[543729]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	n.a.	8511.38	nM	PMID[543729]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	25351.29	nM	PMID[543729]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	8994.98	nM	PMID[543729]
NPT396	Cell Line	T47D	Homo sapiens	GI50	n.a.	17906.06	nM	PMID[543729]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	17418.07	nM	PMID[543729]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	25941.79	nM	PMID[543729]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	n.a.	10739.89	nM	PMID[543729]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	13835.66	nM	PMID[543729]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	12416.52	nM	PMID[543729]
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	n.a.	20044.72	nM	PMID[543729]
NPT401	Cell Line	786-0	Homo sapiens	GI50	n.a.	6516.28	nM	PMID[543729]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	14962.36	nM	PMID[543729]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	10351.42	nM	PMID[543729]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	3837.07	nM	PMID[543729]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	29376.5	nM	PMID[543729]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	19186.69	nM	PMID[543729]
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	n.a.	3630.78	nM	PMID[543729]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	13803.84	nM	PMID[543729]
NPT439	Individual Protein	Butyrylcholinesterase	Homo sapiens	Ki	=	39700.0	nM	PMID[543730]
NPT439	Individual Protein	Butyrylcholinesterase	Homo sapiens	Ki	=	6410.0	nM	PMID[543730]
NPT439	Individual Protein	Butyrylcholinesterase	Homo sapiens	IC50	=	800.0	nM	PMID[543730]
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	>	100000.0	nM	PMID[543730]
NPT1591	Individual Protein	Prolyl endopeptidase	Homo sapiens	IC50	=	189000.0	nM	PMID[543730]
NPT591	Individual Protein	Glycogen synthase kinase-3 beta	Homo sapiens	Inhibition	=	10.0	%	PMID[543730]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	446.0	nM	PMID[543728]
NPT2	Others	Unspecified		Selectivity Index	=	33.0	n.a.	PMID[543728]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	1400.0	nM	PMID[543728]
NPT2	Others	Unspecified		Selectivity Index	=	11.0	n.a.	PMID[543728]
NPT2	Others	Unspecified		Ratio IC50	=	0.008	n.a.	PMID[543730]
NPT35	Others	n.a.		permeability	=	1.8	ucm/s	PMID[543730]

☑ 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 NPC7715 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	365
0.1-0.2	1776
0.2-0.3	8970
0.3-0.4	9442
0.4-0.5	5495
0.5-0.6	8583
0.6-0.7	6506
0.7-0.8	1271
0.8-0.85	138
0.85-0.9	45
0.9-0.95	42
0.95-1	64

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC251735
1.0	High Similarity	NPC104196
1.0	High Similarity	NPC229373
1.0	High Similarity	NPC239824
1.0	High Similarity	NPC15414
1.0	High Similarity	NPC223690
1.0	High Similarity	NPC271013
1.0	High Similarity	NPC54654
1.0	High Similarity	NPC217748
1.0	High Similarity	NPC90998
1.0	High Similarity	NPC181796
1.0	High Similarity	NPC279228
1.0	High Similarity	NPC222661
1.0	High Similarity	NPC258657
1.0	High Similarity	NPC285931
1.0	High Similarity	NPC42663
1.0	High Similarity	NPC311973
1.0	High Similarity	NPC49075
1.0	High Similarity	NPC290582
1.0	High Similarity	NPC8836
1.0	High Similarity	NPC290005
1.0	High Similarity	NPC185639
1.0	High Similarity	NPC328155
1.0	High Similarity	NPC182052
0.9939	High Similarity	NPC254441
0.9939	High Similarity	NPC286119
0.9939	High Similarity	NPC167116
0.9939	High Similarity	NPC274716
0.9879	High Similarity	NPC30779
0.982	High Similarity	NPC212237
0.982	High Similarity	NPC116465
0.9762	High Similarity	NPC275680
0.9762	High Similarity	NPC22115
0.9704	High Similarity	NPC206900
0.9704	High Similarity	NPC175890
0.9704	High Similarity	NPC82457
0.9704	High Similarity	NPC274661
0.9704	High Similarity	NPC11296
0.9704	High Similarity	NPC48490
0.9647	High Similarity	NPC60295
0.9647	High Similarity	NPC191132
0.9643	High Similarity	NPC95426
0.9643	High Similarity	NPC302245
0.9643	High Similarity	NPC16357
0.9591	High Similarity	NPC24260
0.9586	High Similarity	NPC65312
0.9586	High Similarity	NPC139783
0.9573	High Similarity	NPC10908
0.9573	High Similarity	NPC317439
0.9573	High Similarity	NPC63646
0.9573	High Similarity	NPC115284
0.9573	High Similarity	NPC276890
0.9573	High Similarity	NPC198498
0.9573	High Similarity	NPC76682
0.9573	High Similarity	NPC317145
0.9573	High Similarity	NPC227060
0.9515	High Similarity	NPC41376
0.9515	High Similarity	NPC12424
0.9515	High Similarity	NPC251580
0.9515	High Similarity	NPC129518
0.9477	High Similarity	NPC478093
0.9422	High Similarity	NPC478091
0.9422	High Similarity	NPC478092
0.9422	High Similarity	NPC30182
0.9422	High Similarity	NPC473589
0.9401	High Similarity	NPC293093
0.9329	High Similarity	NPC317272
0.9329	High Similarity	NPC240841
0.9329	High Similarity	NPC256012
0.9329	High Similarity	NPC264850
0.9329	High Similarity	NPC268503
0.9329	High Similarity	NPC42549
0.9329	High Similarity	NPC250846
0.9329	High Similarity	NPC13916
0.931	High Similarity	NPC85381
0.931	High Similarity	NPC256124
0.9306	High Similarity	NPC318805
0.9306	High Similarity	NPC41122
0.929	High Similarity	NPC243454
0.929	High Similarity	NPC475479
0.9268	High Similarity	NPC24465
0.9266	High Similarity	NPC475654
0.9235	High Similarity	NPC239584
0.9217	High Similarity	NPC83198
0.9217	High Similarity	NPC204908
0.9205	High Similarity	NPC234318
0.9181	High Similarity	NPC73492
0.9181	High Similarity	NPC299990
0.9053	High Similarity	NPC152680
0.9053	High Similarity	NPC232386
0.9053	High Similarity	NPC190783
0.9017	High Similarity	NPC302275
0.8994	High Similarity	NPC475215
0.8994	High Similarity	NPC108434
0.8966	High Similarity	NPC249996
0.892	High Similarity	NPC281581
0.8902	High Similarity	NPC247639
0.8902	High Similarity	NPC195538
0.8902	High Similarity	NPC25084
0.8901	High Similarity	NPC254581
0.887	High Similarity	NPC475597
0.887	High Similarity	NPC473716
0.8851	High Similarity	NPC476202
0.8841	High Similarity	NPC39701
0.8841	High Similarity	NPC54379
0.8841	High Similarity	NPC249797
0.8841	High Similarity	NPC127674
0.8841	High Similarity	NPC278799
0.8841	High Similarity	NPC184026
0.8841	High Similarity	NPC207757
0.8841	High Similarity	NPC5238
0.8841	High Similarity	NPC204828
0.8841	High Similarity	NPC193949
0.8841	High Similarity	NPC469817
0.8841	High Similarity	NPC276588
0.8841	High Similarity	NPC172765
0.8841	High Similarity	NPC110416
0.8841	High Similarity	NPC189266
0.8841	High Similarity	NPC2413
0.8841	High Similarity	NPC295691
0.8807	High Similarity	NPC14507
0.8807	High Similarity	NPC47077
0.8772	High Similarity	NPC239775
0.8713	High Similarity	NPC118274
0.8713	High Similarity	NPC168753
0.8663	High Similarity	NPC10871
0.8639	High Similarity	NPC475393
0.8598	High Similarity	NPC151895
0.8598	High Similarity	NPC97221
0.8598	High Similarity	NPC88249
0.8598	High Similarity	NPC220858
0.8598	High Similarity	NPC192768
0.858	High Similarity	NPC60186
0.8537	High Similarity	NPC477565
0.8537	High Similarity	NPC103379
0.8523	High Similarity	NPC474507
0.8521	High Similarity	NPC271388
0.8521	High Similarity	NPC235143
0.8521	High Similarity	NPC205255
0.8521	High Similarity	NPC119649
0.8521	High Similarity	NPC230956
0.8497	Intermediate Similarity	NPC82056
0.8488	Intermediate Similarity	NPC81218
0.8488	Intermediate Similarity	NPC12053
0.8488	Intermediate Similarity	NPC205421
0.8488	Intermediate Similarity	NPC117188
0.8488	Intermediate Similarity	NPC145832
0.8488	Intermediate Similarity	NPC474931
0.8488	Intermediate Similarity	NPC306555
0.8488	Intermediate Similarity	NPC158376
0.848	Intermediate Similarity	NPC276944
0.848	Intermediate Similarity	NPC306843
0.848	Intermediate Similarity	NPC232514
0.848	Intermediate Similarity	NPC253043
0.848	Intermediate Similarity	NPC238530
0.848	Intermediate Similarity	NPC78222
0.848	Intermediate Similarity	NPC212794
0.848	Intermediate Similarity	NPC96603
0.848	Intermediate Similarity	NPC196447
0.848	Intermediate Similarity	NPC13504
0.848	Intermediate Similarity	NPC136508
0.848	Intermediate Similarity	NPC477563
0.8476	Intermediate Similarity	NPC428
0.8476	Intermediate Similarity	NPC147390
0.8476	Intermediate Similarity	NPC24233
0.8476	Intermediate Similarity	NPC246587
0.8476	Intermediate Similarity	NPC476571
0.8476	Intermediate Similarity	NPC135538
0.8475	Intermediate Similarity	NPC257269
0.8475	Intermediate Similarity	NPC230276
0.8471	Intermediate Similarity	NPC80759
0.8471	Intermediate Similarity	NPC79402
0.8462	Intermediate Similarity	NPC221864
0.8421	Intermediate Similarity	NPC324144
0.8418	Intermediate Similarity	NPC40496
0.8418	Intermediate Similarity	NPC119068
0.8418	Intermediate Similarity	NPC32154
0.8415	Intermediate Similarity	NPC210437
0.8415	Intermediate Similarity	NPC51957
0.8415	Intermediate Similarity	NPC16107
0.8415	Intermediate Similarity	NPC476144
0.8415	Intermediate Similarity	NPC321505
0.8415	Intermediate Similarity	NPC106295
0.8415	Intermediate Similarity	NPC179825
0.8415	Intermediate Similarity	NPC476151
0.8415	Intermediate Similarity	NPC191376
0.8409	Intermediate Similarity	NPC148709
0.8409	Intermediate Similarity	NPC476577
0.8409	Intermediate Similarity	NPC173416
0.8394	Intermediate Similarity	NPC38964
0.8391	Intermediate Similarity	NPC109925
0.8372	Intermediate Similarity	NPC284183
0.8372	Intermediate Similarity	NPC4138
0.8372	Intermediate Similarity	NPC121275
0.8364	Intermediate Similarity	NPC7467
0.8314	Intermediate Similarity	NPC1229
0.8305	Intermediate Similarity	NPC241704
0.8304	Intermediate Similarity	NPC166014
0.8304	Intermediate Similarity	NPC27410
0.8293	Intermediate Similarity	NPC185838

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 NPC7715 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	208
0.1-0.2	792
0.2-0.3	1192
0.3-0.4	2208
0.4-0.5	2416
0.5-0.6	1548
0.6-0.7	643
0.7-0.8	133
0.8-0.85	3
0.85-0.9	1
0.9-0.95	3
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8054	Approved
1.0	High Similarity	NPD8053	Approved
0.9573	High Similarity	NPD8251	Approved
0.9573	High Similarity	NPD8252	Approved
0.9573	High Similarity	NPD8099	Discontinued
0.9515	High Similarity	NPD8156	Discontinued
0.8579	High Similarity	NPD8095	Phase 1
0.8418	Intermediate Similarity	NPD8453	Clinical (unspecified phase)
0.8415	Intermediate Similarity	NPD4584	Approved
0.8353	Intermediate Similarity	NPD6788	Approved
0.8187	Intermediate Similarity	NPD7906	Approved
0.8118	Intermediate Similarity	NPD4773	Phase 2
0.8118	Intermediate Similarity	NPD4772	Phase 2
0.8049	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.8021	Intermediate Similarity	NPD7667	Clinical (unspecified phase)
0.8011	Intermediate Similarity	NPD6071	Discontinued
0.7989	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7989	Intermediate Similarity	NPD7833	Phase 2
0.7989	Intermediate Similarity	NPD7831	Phase 2
0.7967	Intermediate Similarity	NPD7310	Approved
0.7967	Intermediate Similarity	NPD7313	Approved
0.7967	Intermediate Similarity	NPD7311	Approved
0.7967	Intermediate Similarity	NPD7312	Approved
0.7965	Intermediate Similarity	NPD7298	Approved
0.7923	Intermediate Similarity	NPD7309	Approved
0.7921	Intermediate Similarity	NPD27	Approved
0.7921	Intermediate Similarity	NPD2489	Approved
0.791	Intermediate Similarity	NPD3051	Approved
0.7895	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD7447	Phase 1
0.787	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7869	Intermediate Similarity	NPD4577	Approved
0.7869	Intermediate Similarity	NPD4578	Approved
0.7865	Intermediate Similarity	NPD2969	Approved
0.7865	Intermediate Similarity	NPD2970	Approved
0.7838	Intermediate Similarity	NPD4663	Approved
0.7797	Intermediate Similarity	NPD7201	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD2560	Approved
0.7771	Intermediate Similarity	NPD2563	Approved
0.7717	Intermediate Similarity	NPD7549	Discontinued
0.7709	Intermediate Similarity	NPD4010	Discontinued
0.7706	Intermediate Similarity	NPD7212	Phase 2
0.7706	Intermediate Similarity	NPD7213	Phase 3
0.7661	Intermediate Similarity	NPD1424	Approved
0.7651	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7624	Intermediate Similarity	NPD2898	Approved
0.7602	Intermediate Similarity	NPD2420	Approved
0.7602	Intermediate Similarity	NPD2421	Approved
0.7588	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD4055	Discovery
0.7572	Intermediate Similarity	NPD6030	Approved
0.7572	Intermediate Similarity	NPD6031	Approved
0.7544	Intermediate Similarity	NPD7124	Phase 2
0.7543	Intermediate Similarity	NPD4678	Approved
0.7543	Intermediate Similarity	NPD4675	Approved
0.75	Intermediate Similarity	NPD5677	Discontinued
0.7486	Intermediate Similarity	NPD4017	Approved
0.7485	Intermediate Similarity	NPD5241	Discontinued
0.7471	Intermediate Similarity	NPD3639	Approved
0.7471	Intermediate Similarity	NPD3640	Phase 3
0.7471	Intermediate Similarity	NPD3641	Approved
0.7459	Intermediate Similarity	NPD6107	Approved
0.7459	Intermediate Similarity	NPD7802	Discontinued
0.7449	Intermediate Similarity	NPD3452	Approved
0.7449	Intermediate Similarity	NPD3450	Approved
0.7449	Intermediate Similarity	NPD2493	Approved
0.7449	Intermediate Similarity	NPD2494	Approved
0.7442	Intermediate Similarity	NPD3845	Phase 1
0.7435	Intermediate Similarity	NPD2488	Approved
0.7435	Intermediate Similarity	NPD2490	Approved
0.7432	Intermediate Similarity	NPD4481	Phase 3
0.743	Intermediate Similarity	NPD4581	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD4005	Discontinued
0.7356	Intermediate Similarity	NPD6997	Phase 2
0.7354	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD4475	Approved
0.7349	Intermediate Similarity	NPD4474	Approved
0.7337	Intermediate Similarity	NPD4582	Approved
0.7337	Intermediate Similarity	NPD4583	Approved
0.7326	Intermediate Similarity	NPD6748	Discontinued
0.7318	Intermediate Similarity	NPD5772	Approved
0.7318	Intermediate Similarity	NPD5773	Approved
0.7317	Intermediate Similarity	NPD7047	Phase 3
0.7303	Intermediate Similarity	NPD6072	Discontinued
0.7299	Intermediate Similarity	NPD7598	Phase 2
0.7294	Intermediate Similarity	NPD1632	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD5718	Phase 2
0.7286	Intermediate Similarity	NPD4004	Approved
0.7286	Intermediate Similarity	NPD4002	Approved
0.7278	Intermediate Similarity	NPD2200	Suspended
0.7273	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD2122	Discontinued
0.7273	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD5177	Phase 3
0.7257	Intermediate Similarity	NPD4123	Phase 3
0.7252	Intermediate Similarity	NPD8152	Approved
0.7252	Intermediate Similarity	NPD8153	Approved
0.7245	Intermediate Similarity	NPD2973	Approved
0.7245	Intermediate Similarity	NPD2975	Approved
0.7245	Intermediate Similarity	NPD2974	Approved
0.7241	Intermediate Similarity	NPD2422	Clinical (unspecified phase)
0.7236	Intermediate Similarity	NPD5005	Approved
0.7236	Intermediate Similarity	NPD5006	Approved
0.7234	Intermediate Similarity	NPD6996	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD7466	Approved
0.7222	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7046	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD5312	Approved
0.7219	Intermediate Similarity	NPD5313	Approved
0.7216	Intermediate Similarity	NPD6090	Discontinued
0.7212	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD7045	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD1613	Approved
0.72	Intermediate Similarity	NPD3124	Discontinued
0.7191	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD6851	Approved
0.7173	Intermediate Similarity	NPD6853	Approved
0.7172	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD7827	Phase 1
0.7169	Intermediate Similarity	NPD4908	Phase 1
0.7167	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD7132	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6297	Approved
0.7136	Intermediate Similarity	NPD4580	Approved
0.7128	Intermediate Similarity	NPD42	Phase 2
0.7128	Intermediate Similarity	NPD6042	Phase 2
0.712	Intermediate Similarity	NPD2968	Approved
0.712	Intermediate Similarity	NPD2971	Approved
0.712	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7112	Intermediate Similarity	NPD5602	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD6523	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD3692	Discontinued
0.7083	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD4040	Phase 1
0.7076	Intermediate Similarity	NPD6111	Discontinued
0.7076	Intermediate Similarity	NPD6895	Approved
0.7076	Intermediate Similarity	NPD6896	Approved
0.7071	Intermediate Similarity	NPD6621	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD4162	Approved
0.7069	Intermediate Similarity	NPD3060	Approved
0.7069	Intermediate Similarity	NPD4237	Approved
0.7069	Intermediate Similarity	NPD4236	Phase 3
0.7062	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD6666	Approved
0.7045	Intermediate Similarity	NPD6667	Approved
0.7045	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD4166	Phase 2
0.7041	Intermediate Similarity	NPD2674	Phase 3
0.7037	Intermediate Similarity	NPD4873	Discontinued
0.7035	Intermediate Similarity	NPD4420	Approved
0.7033	Intermediate Similarity	NPD2978	Approved
0.7033	Intermediate Similarity	NPD4585	Approved
0.7033	Intermediate Similarity	NPD2977	Approved
0.7024	Intermediate Similarity	NPD2669	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD3027	Phase 3
0.7021	Intermediate Similarity	NPD5938	Phase 3
0.7017	Intermediate Similarity	NPD5089	Approved
0.7017	Intermediate Similarity	NPD5090	Approved
0.7011	Intermediate Similarity	NPD7037	Approved
0.7011	Intermediate Similarity	NPD8005	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD8051	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7479	Phase 2
0.7	Intermediate Similarity	NPD2238	Phase 2
0.6989	Remote Similarity	NPD2677	Approved
0.6989	Remote Similarity	NPD5160	Discontinued
0.6989	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD7718	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD7291	Discontinued
0.6939	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD1753	Discontinued
0.6935	Remote Similarity	NPD4666	Phase 3
0.6932	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6915	Remote Similarity	NPD3837	Clinical (unspecified phase)
0.6904	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD7907	Approved
0.6895	Remote Similarity	NPD6723	Discontinued
0.6895	Remote Similarity	NPD7493	Clinical (unspecified phase)
0.6895	Remote Similarity	NPD5940	Clinical (unspecified phase)
0.6891	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD5976	Discontinued
0.6888	Remote Similarity	NPD6841	Approved
0.6888	Remote Similarity	NPD6842	Approved
0.6888	Remote Similarity	NPD6843	Phase 3
0.6882	Remote Similarity	NPD5709	Phase 3
0.6882	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD3145	Approved
0.6882	Remote Similarity	NPD3144	Approved
0.6878	Remote Similarity	NPD6166	Phase 2
0.6878	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6496	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD3656	Approved
0.6856	Remote Similarity	NPD7281	Phase 3
0.6856	Remote Similarity	NPD7280	Phase 3

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