NPASS Compound

Structure

CID6848 OpenBabel06191715332D 77 84 0 0 1 0 0 0 0 0999 V2000 3.4832 1.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 4.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4905 0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 4.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 -1.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 2.2331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3709 4.2773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6475 0.4885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2419 3.4600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9264 -1.0076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5005 1.3038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6740 -0.6509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1278 -0.6431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8962 -0.6431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1278 3.3809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5740 -0.4077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8471 3.1167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9071 0.0047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1515 1.5467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6511 0.0771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1760 -1.1664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5924 3.9042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2259 -0.1574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4077 2.5740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5178 -0.3338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2848 0.8612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5924 -1.1664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6511 2.6607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4195 0.0771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5969 3.7686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4647 -1.0974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5087 1.7740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3085 -0.3549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9262 0.9238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3293 -1.4415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4391 4.1793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7686 -0.5969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2820 2.6832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5300 -1.0320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2422 0.4031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0256 0.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 4.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 0.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 5.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0761 -2.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 1.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -3.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -1.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 -1.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 4.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 0.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 2.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 0.9273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 0.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 0.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 2.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 0.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 0.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 1.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 0.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 2.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 0.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 4.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 -0.8391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 3.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 -0.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 0.8422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -1.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 1.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 -0.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 4.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -1.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 2.2385 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 43 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 8 1 1 6 0 0 0 8 29 1 0 0 0 0 8 64 1 0 0 0 0 9 2 1 6 0 0 0 9 30 1 0 0 0 0 9 66 1 0 0 0 0 10 3 1 6 0 0 0 10 31 1 0 0 0 0 10 65 1 0 0 0 0 11 4 1 6 0 0 0 11 32 1 0 0 0 0 11 68 1 0 0 0 0 12 5 1 6 0 0 0 12 33 1 0 0 0 0 12 67 1 0 0 0 0 13 6 1 6 0 0 0 13 34 1 0 0 0 0 13 70 1 0 0 0 0 14 7 1 6 0 0 0 14 35 1 0 0 0 0 14 69 1 0 0 0 0 15 22 1 0 0 0 0 15 29 1 0 0 0 0 15 50 1 6 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 16 51 1 6 0 0 0 17 24 1 0 0 0 0 17 30 1 0 0 0 0 17 52 1 6 0 0 0 18 25 1 0 0 0 0 18 33 1 0 0 0 0 18 53 1 6 0 0 0 19 26 1 0 0 0 0 19 32 1 0 0 0 0 19 54 1 6 0 0 0 20 27 1 0 0 0 0 20 35 1 0 0 0 0 20 55 1 6 0 0 0 21 28 1 0 0 0 0 21 34 1 0 0 0 0 21 56 1 6 0 0 0 22 36 1 0 0 0 0 22 57 1 1 0 0 0 23 37 1 0 0 0 0 23 58 1 1 0 0 0 24 38 1 0 0 0 0 24 59 1 1 0 0 0 25 39 1 0 0 0 0 25 60 1 1 0 0 0 26 40 1 0 0 0 0 26 61 1 1 0 0 0 27 41 1 0 0 0 0 27 62 1 1 0 0 0 28 42 1 0 0 0 0 28 63 1 1 0 0 0 29 71 1 1 0 0 0 30 72 1 1 0 0 0 31 73 1 1 0 0 0 32 74 1 1 0 0 0 33 75 1 1 0 0 0 34 76 1 1 0 0 0 35 77 1 1 0 0 0 36 64 1 6 0 0 0 36 72 1 0 0 0 0 37 65 1 6 0 0 0 37 71 1 0 0 0 0 38 66 1 0 0 0 0 38 74 1 1 0 0 0 39 67 1 1 0 0 0 39 73 1 0 0 0 0 40 68 1 1 0 0 0 40 76 1 0 0 0 0 41 69 1 1 0 0 0 41 75 1 0 0 0 0 42 70 1 1 0 0 0 42 77 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1134.37
Volume:	974.194
LogP:	-4.048
LogD:	-6.735
LogS:	-1.547
# Rotatable Bonds:	7
TPSA:	554.05
# H-Bond Aceptor:	35
# H-Bond Donor:	21
# Rings:	21
# Heavy Atoms:	35

MedChem Properties

QED Drug-Likeness Score:	0.113
Synthetic Accessibility Score:	6.853
Fsp3:	1.0
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.648
MDCK Permeability:	0.0030397986993193626
Pgp-inhibitor:	0.0
Pgp-substrate:	0.998
Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	1.0
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.622
Plasma Protein Binding (PPB):	14.64390754699707%
Volume Distribution (VD):	-0.817
Pgp-substrate:	48.428985595703125%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.002
CYP2C19-substrate:	0.034
CYP2C9-inhibitor:	0.0
CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.009
CYP3A4-inhibitor:	0.001
CYP3A4-substrate:	0.0

ADMET: Excretion

Clearance (CL):	-0.292
Half-life (T1/2):	0.915

ADMET: Toxicity

hERG Blockers:	0.633
Human Hepatotoxicity (H-HT):	0.035
Drug-inuced Liver Injury (DILI):	0.862
AMES Toxicity:	0.045
Rat Oral Acute Toxicity:	0.012
Maximum Recommended Daily Dose:	0.0
Skin Sensitization:	0.811
Carcinogencity:	0.011
Eye Corrosion:	0.004
Eye Irritation:	0.011
Respiratory Toxicity:	0.008

Download Data

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

Natural Product: NPC6848

Natural Product ID:	NPC6848
*Common Name:**	Betadex
IUPAC Name:	n.a.
Synonyms:	Betadex; E459
Standard InCHIKey:	WHGYBXFWUBPSRW-FOUAGVGXSA-N
Standard InCHI:	InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
SMILES:	C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O2)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL415690
PubChem CID:	444041
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates [CHEMONTID:0000198] Oligosaccharides

*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
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[12713396]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[16441081]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16675659]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	roots	n.a.	n.a.	PMID[20022509]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21123068]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21866899]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22074222]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[22074222]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23325115]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	Roots	n.a.	n.a.	PMID[23541646]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[23867078]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[23867078]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24479468]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	roots	n.a.	n.a.	PMID[24957203]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25445757]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25744461]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26841168]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28140583]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28522265]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29641206]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32196343]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7381508]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7154	Glycyrrhiza uralensis	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
AC50	2
EC50	1
ED50	2
IC50	2
Others	39
Potency	17

Activity Type	# Activity
Cell Line	5
Individual Protein	5
NON-MOLECULAR	7
Organism	15
Others	30
SINGLE PROTEIN	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT90	Cell Line	DU-145	Homo sapiens	Survival	=	96.4	%	PMID[447970]
NPT90	Cell Line	DU-145	Homo sapiens	Survival	=	96.6	%	PMID[447970]
NPT90	Cell Line	DU-145	Homo sapiens	Survival	=	96.8	%	PMID[447970]
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	1.3	nM	PMID[447977]
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	15.8	nM	PMID[447977]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	56234.1	nM	PMID[447977]
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[447977]
NPT2	Others	Unspecified		Potency	n.a.	10682.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	2.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	61856.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	13332.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	24625.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	39028.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	21947.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	43790.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	4252.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	48705.9	nM	PubChem BioAssay data set
NPT27	Others	Unspecified		k_obs	=	0.000000416	s-1	PMID[447966]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Tmax	=	1.5	hr	PMID[447967]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Cmax	=	10.5	ug.mL-1	PMID[447967]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MRT	=	5.9	hr	PMID[447967]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AUC	=	63300.0	ng.hr.mL-1	PMID[447967]
NPT27	Others	Unspecified		F	=	34.0	%	PMID[447967]
NPT32	Organism	Mus musculus	Mus musculus	EC50	>	360000.0	nM	PMID[447969]
NPT32	Organism	Mus musculus	Mus musculus	Max reversal	=	29.0	%	PMID[447969]
NPT938	Organism	Cavia porcellus	Cavia porcellus	ED50	=	20.0	umol.kg-1	PMID[447969]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Max reversal	=	92.9	%	PMID[447969]
NPT2	Others	Unspecified		Activity	=	0.11	%	PMID[447971]
NPT2	Others	Unspecified		Activity	=	0.38	%	PMID[447971]
NPT2	Others	Unspecified		Activity	=	0.65	%	PMID[447971]
NPT2	Others	Unspecified		Activity	=	1.26	%	PMID[447971]
NPT2	Others	Unspecified		Activity	=	3.87	%	PMID[447971]
NPT2	Others	Unspecified		Activity	=	6.94	%	PMID[447971]
NPT2	Others	Unspecified		Activity	=	10.72	%	PMID[447971]
NPT2	Others	Unspecified		Activity	=	6.3	%	PMID[447973]
NPT2	Others	Unspecified		Inhibition	=	0.1	%	PMID[447974]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	0.11	%	PMID[447975]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	0.38	%	PMID[447975]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	0.65	%	PMID[447975]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	1.26	%	PMID[447975]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	3.87	%	PMID[447975]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	6.94	%	PMID[447975]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	10.72	%	PMID[447975]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PMID[447977]
NPT2	Others	Unspecified		Ac50	n.a.	2.818	uM	PMID[447979]
NPT2	Others	Unspecified		Ac50	n.a.	1.995	uM	PMID[447979]
NPT2	Others	Unspecified		AC50	n.a.	2818.4	nM	PMID[447979]
NPT2	Others	Unspecified		AC50	n.a.	1995.3	nM	PMID[447979]
NPT35	Others	n.a.		D	=	2.63	10'-10m2/s	PMID[447980]
NPT35	Others	n.a.		D	=	2.64	10'-10m2/s	PMID[447980]
NPT35	Others	n.a.		solubility	=	1.85	g	PMID[447981]
NPT35	Others	n.a.		solubility	=	1.85	g	PMID[447982]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	ED50	>	50.0	uM	PMID[447983]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	LC50	>	50000.0	nM	PMID[447983]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	1.66	%	PMID[447984]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	10.95	%	PMID[447985]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.06	%	PMID[447986]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	PMID[447987]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	PMID[447987]

☑ 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 NPC6848 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	1426
0.1-0.2	11089
0.2-0.3	16602
0.3-0.4	8483
0.4-0.5	2769
0.5-0.6	1635
0.6-0.7	557
0.7-0.8	92
0.8-0.85	42
0.85-0.9	1
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9153	High Similarity	NPC317023
0.8525	High Similarity	NPC290179
0.8525	High Similarity	NPC34877
0.8507	High Similarity	NPC53760
0.8507	High Similarity	NPC52268
0.8361	Intermediate Similarity	NPC472025
0.8305	Intermediate Similarity	NPC145112
0.8305	Intermediate Similarity	NPC157514
0.8305	Intermediate Similarity	NPC165198
0.8305	Intermediate Similarity	NPC246558
0.8305	Intermediate Similarity	NPC269166
0.8305	Intermediate Similarity	NPC58629
0.8305	Intermediate Similarity	NPC89145
0.8305	Intermediate Similarity	NPC107914
0.8305	Intermediate Similarity	NPC242073
0.8305	Intermediate Similarity	NPC67660
0.8254	Intermediate Similarity	NPC477755
0.8254	Intermediate Similarity	NPC477762
0.8254	Intermediate Similarity	NPC477753
0.8254	Intermediate Similarity	NPC477763
0.8254	Intermediate Similarity	NPC477750
0.8254	Intermediate Similarity	NPC477757
0.8209	Intermediate Similarity	NPC67099
0.8194	Intermediate Similarity	NPC113745
0.8194	Intermediate Similarity	NPC281563
0.8194	Intermediate Similarity	NPC146380
0.8194	Intermediate Similarity	NPC475425
0.8194	Intermediate Similarity	NPC477325
0.8194	Intermediate Similarity	NPC477328
0.8194	Intermediate Similarity	NPC477320
0.8194	Intermediate Similarity	NPC477323
0.8194	Intermediate Similarity	NPC477330
0.8194	Intermediate Similarity	NPC109887
0.8194	Intermediate Similarity	NPC477329
0.8194	Intermediate Similarity	NPC477326
0.8167	Intermediate Similarity	NPC303727
0.7973	Intermediate Similarity	NPC267592
0.7966	Intermediate Similarity	NPC326533
0.7941	Intermediate Similarity	NPC250619
0.7917	Intermediate Similarity	NPC477350
0.7867	Intermediate Similarity	NPC477318
0.7867	Intermediate Similarity	NPC472203
0.7867	Intermediate Similarity	NPC115013
0.7867	Intermediate Similarity	NPC184915
0.7867	Intermediate Similarity	NPC44782
0.7867	Intermediate Similarity	NPC259294
0.7867	Intermediate Similarity	NPC472200
0.7867	Intermediate Similarity	NPC89843
0.7867	Intermediate Similarity	NPC126685
0.7867	Intermediate Similarity	NPC183888
0.7867	Intermediate Similarity	NPC123204
0.7867	Intermediate Similarity	NPC477331
0.7867	Intermediate Similarity	NPC290012
0.7867	Intermediate Similarity	NPC477319
0.7867	Intermediate Similarity	NPC224953
0.7867	Intermediate Similarity	NPC472201
0.7867	Intermediate Similarity	NPC27289
0.7867	Intermediate Similarity	NPC477317
0.7867	Intermediate Similarity	NPC472205
0.7867	Intermediate Similarity	NPC119583
0.7867	Intermediate Similarity	NPC472204
0.7867	Intermediate Similarity	NPC472202
0.7867	Intermediate Similarity	NPC169345
0.7867	Intermediate Similarity	NPC307400
0.7867	Intermediate Similarity	NPC143421
0.7808	Intermediate Similarity	NPC216883
0.7808	Intermediate Similarity	NPC476781
0.7808	Intermediate Similarity	NPC476782
0.7808	Intermediate Similarity	NPC476783
0.7761	Intermediate Similarity	NPC471761
0.7761	Intermediate Similarity	NPC190418
0.7761	Intermediate Similarity	NPC471760
0.7746	Intermediate Similarity	NPC169085
0.7746	Intermediate Similarity	NPC9763
0.7746	Intermediate Similarity	NPC39266
0.7746	Intermediate Similarity	NPC225748
0.7705	Intermediate Similarity	NPC323361
0.7705	Intermediate Similarity	NPC130683
0.7667	Intermediate Similarity	NPC124963
0.7667	Intermediate Similarity	NPC233726
0.7667	Intermediate Similarity	NPC23134
0.7662	Intermediate Similarity	NPC477332
0.7662	Intermediate Similarity	NPC60849
0.7662	Intermediate Similarity	NPC472352
0.7647	Intermediate Similarity	NPC477752
0.7647	Intermediate Similarity	NPC477751
0.7647	Intermediate Similarity	NPC477764
0.7647	Intermediate Similarity	NPC477756
0.7619	Intermediate Similarity	NPC148424
0.76	Intermediate Similarity	NPC477346
0.76	Intermediate Similarity	NPC477344
0.76	Intermediate Similarity	NPC22742
0.76	Intermediate Similarity	NPC85759
0.76	Intermediate Similarity	NPC146992
0.76	Intermediate Similarity	NPC158302
0.76	Intermediate Similarity	NPC294748
0.7536	Intermediate Similarity	NPC477754
0.7536	Intermediate Similarity	NPC477761
0.7536	Intermediate Similarity	NPC477759
0.7536	Intermediate Similarity	NPC477758
0.7536	Intermediate Similarity	NPC477760
0.75	Intermediate Similarity	NPC206823
0.75	Intermediate Similarity	NPC76881
0.75	Intermediate Similarity	NPC163812
0.75	Intermediate Similarity	NPC12040
0.7424	Intermediate Similarity	NPC472026
0.7403	Intermediate Similarity	NPC269318
0.7403	Intermediate Similarity	NPC475667
0.7403	Intermediate Similarity	NPC297768
0.7403	Intermediate Similarity	NPC238056
0.7403	Intermediate Similarity	NPC476087
0.7403	Intermediate Similarity	NPC173328
0.7403	Intermediate Similarity	NPC475327
0.7403	Intermediate Similarity	NPC477347
0.7403	Intermediate Similarity	NPC186992
0.7403	Intermediate Similarity	NPC475270
0.7333	Intermediate Similarity	NPC157193
0.7333	Intermediate Similarity	NPC299781
0.7333	Intermediate Similarity	NPC282143
0.7333	Intermediate Similarity	NPC42503
0.7324	Intermediate Similarity	NPC211428
0.7284	Intermediate Similarity	NPC125142
0.7246	Intermediate Similarity	NPC147292
0.7231	Intermediate Similarity	NPC219040
0.7213	Intermediate Similarity	NPC323574
0.7183	Intermediate Similarity	NPC50228
0.7183	Intermediate Similarity	NPC97736
0.7167	Intermediate Similarity	NPC14144
0.7119	Intermediate Similarity	NPC73906
0.7119	Intermediate Similarity	NPC92246
0.7119	Intermediate Similarity	NPC285364
0.7119	Intermediate Similarity	NPC289758
0.7119	Intermediate Similarity	NPC199857
0.7119	Intermediate Similarity	NPC69445
0.7119	Intermediate Similarity	NPC165846
0.7119	Intermediate Similarity	NPC21209
0.7119	Intermediate Similarity	NPC255377
0.7119	Intermediate Similarity	NPC176017
0.7083	Intermediate Similarity	NPC285003
0.7083	Intermediate Similarity	NPC241265
0.7	Intermediate Similarity	NPC277475
0.7	Intermediate Similarity	NPC321087
0.6986	Remote Similarity	NPC474078
0.6866	Remote Similarity	NPC320032
0.6866	Remote Similarity	NPC322855
0.6806	Remote Similarity	NPC206601
0.68	Remote Similarity	NPC55652
0.6782	Remote Similarity	NPC44682
0.6782	Remote Similarity	NPC163409
0.678	Remote Similarity	NPC70756
0.678	Remote Similarity	NPC320240
0.6774	Remote Similarity	NPC82512
0.6765	Remote Similarity	NPC143326
0.6714	Remote Similarity	NPC268243
0.6714	Remote Similarity	NPC277570
0.6709	Remote Similarity	NPC318258
0.6705	Remote Similarity	NPC471424
0.6705	Remote Similarity	NPC471425
0.6705	Remote Similarity	NPC189575
0.6705	Remote Similarity	NPC106701
0.6705	Remote Similarity	NPC471429
0.6705	Remote Similarity	NPC205129
0.6667	Remote Similarity	NPC155457
0.6629	Remote Similarity	NPC287483
0.6629	Remote Similarity	NPC160426
0.6629	Remote Similarity	NPC132080
0.6629	Remote Similarity	NPC84111
0.6629	Remote Similarity	NPC98018
0.6629	Remote Similarity	NPC184617
0.6629	Remote Similarity	NPC475625
0.6629	Remote Similarity	NPC116756
0.6629	Remote Similarity	NPC470863
0.6629	Remote Similarity	NPC103616
0.6629	Remote Similarity	NPC232037
0.6629	Remote Similarity	NPC30856
0.6629	Remote Similarity	NPC128572
0.6629	Remote Similarity	NPC470866
0.6629	Remote Similarity	NPC97700
0.6629	Remote Similarity	NPC284104
0.6629	Remote Similarity	NPC470864
0.6629	Remote Similarity	NPC475643
0.6629	Remote Similarity	NPC470865
0.6615	Remote Similarity	NPC314821
0.6615	Remote Similarity	NPC317626
0.6615	Remote Similarity	NPC317501
0.661	Remote Similarity	NPC291502
0.661	Remote Similarity	NPC86191
0.661	Remote Similarity	NPC134252
0.661	Remote Similarity	NPC213159
0.661	Remote Similarity	NPC317182
0.661	Remote Similarity	NPC298699
0.6591	Remote Similarity	NPC253611
0.6591	Remote Similarity	NPC148593
0.6591	Remote Similarity	NPC471373
0.6591	Remote Similarity	NPC267238
0.6591	Remote Similarity	NPC77717
0.6579	Remote Similarity	NPC308096
0.6579	Remote Similarity	NPC291228
0.6556	Remote Similarity	NPC476112
0.6556	Remote Similarity	NPC51520

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 NPC6848 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1394
0.1-0.2	5582
0.2-0.3	1551
0.3-0.4	384
0.4-0.5	135
0.5-0.6	74
0.6-0.7	19
0.7-0.8	10
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9492	High Similarity	NPD6123	Approved
0.8305	Intermediate Similarity	NPD890	Clinical (unspecified phase)
0.8305	Intermediate Similarity	NPD888	Phase 3
0.8305	Intermediate Similarity	NPD893	Approved
0.8305	Intermediate Similarity	NPD891	Phase 3
0.8305	Intermediate Similarity	NPD892	Phase 3
0.8167	Intermediate Similarity	NPD7346	Approved
0.8136	Intermediate Similarity	NPD2269	Approved
0.7966	Intermediate Similarity	NPD905	Approved
0.7966	Intermediate Similarity	NPD904	Phase 3
0.7705	Intermediate Similarity	NPD895	Approved
0.7705	Intermediate Similarity	NPD889	Approved
0.7705	Intermediate Similarity	NPD887	Approved
0.7705	Intermediate Similarity	NPD894	Approved
0.7368	Intermediate Similarity	NPD7329	Approved
0.7231	Intermediate Similarity	NPD369	Approved
0.7119	Intermediate Similarity	NPD8993	Phase 1
0.7119	Intermediate Similarity	NPD8997	Approved
0.7119	Intermediate Similarity	NPD9000	Phase 3
0.7119	Intermediate Similarity	NPD8998	Phase 2
0.7119	Intermediate Similarity	NPD8999	Phase 3
0.7027	Intermediate Similarity	NPD3181	Approved
0.6885	Remote Similarity	NPD8965	Approved
0.6885	Remote Similarity	NPD8966	Approved
0.6818	Remote Similarity	NPD2267	Suspended
0.6714	Remote Similarity	NPD847	Phase 1
0.6615	Remote Similarity	NPD9035	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD9036	Phase 3
0.661	Remote Similarity	NPD8788	Approved
0.6351	Remote Similarity	NPD896	Approved
0.6351	Remote Similarity	NPD897	Approved
0.6351	Remote Similarity	NPD898	Approved
0.6292	Remote Similarity	NPD8171	Discontinued
0.623	Remote Similarity	NPD9006	Approved
0.5977	Remote Similarity	NPD3200	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD1457	Discontinued
0.5909	Remote Similarity	NPD3208	Approved
0.5909	Remote Similarity	NPD3201	Approved
0.5909	Remote Similarity	NPD3202	Approved
0.5909	Remote Similarity	NPD3203	Approved
0.5909	Remote Similarity	NPD3209	Approved
0.5909	Remote Similarity	NPD3207	Approved
0.5897	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.5781	Remote Similarity	NPD8994	Approved
0.5778	Remote Similarity	NPD5796	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD5798	Approved
0.5778	Remote Similarity	NPD5794	Approved
0.5778	Remote Similarity	NPD5797	Approved
0.5778	Remote Similarity	NPD5795	Approved
0.5773	Remote Similarity	NPD7139	Approved
0.5773	Remote Similarity	NPD7141	Clinical (unspecified phase)
0.5773	Remote Similarity	NPD7140	Approved
0.5735	Remote Similarity	NPD9049	Discontinued
0.5735	Remote Similarity	NPD9050	Approved
0.5714	Remote Similarity	NPD884	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD885	Approved
0.5679	Remote Similarity	NPD1810	Approved
0.5679	Remote Similarity	NPD1811	Approved
0.5657	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD9219	Approved
0.5625	Remote Similarity	NPD9218	Clinical (unspecified phase)
0.56	Remote Similarity	NPD8961	Approved

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data