NPASS Compound

Structure

NPC488871 OpenBabel06302215532D 86 93 0 0 0 0 0 0 0 0999 V2000 -12.0000 -13.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5000 -12.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -12.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0000 -11.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -10.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5000 -10.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -11.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0000 -11.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -10.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5000 -10.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -11.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 -11.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -10.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 -9.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -9.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -8.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.9282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -7.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -7.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -7.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -5.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 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 3.0000 0.7321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -6.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -9.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0000 -9.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0000 -9.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0000 -9.6603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.5000 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0000 -7.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5000 -7.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5000 -7.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0000 -7.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0000 -7.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5000 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0000 -9.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0000 -9.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5000 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5000 -10.5263 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -15.6340 -10.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0000 -11.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3660 -11.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.5000 -8.7942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -19.5000 -9.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.5000 -8.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.5000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0000 -6.1962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -17.8660 -6.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.5000 -5.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1340 -5.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -8.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 62 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 9 61 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 3 0 0 0 17 18 1 0 0 0 0 17 60 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 3 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 2 3 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 45 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 54 1 0 0 0 0 40 45 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 50 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 2 0 0 0 0 46 49 1 0 0 0 0 50 51 2 0 0 0 0 50 52 2 0 0 0 0 50 53 1 0 0 0 0 54 55 2 0 0 0 0 54 56 2 0 0 0 0 54 57 1 0 0 0 0 62 63 2 3 0 0 0 62 86 1 0 0 0 0 63 64 1 0 0 0 0 64 73 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 82 1 0 0 0 0 68 73 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 70 78 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 2 0 0 0 0 74 77 1 0 0 0 0 78 79 2 0 0 0 0 78 80 2 0 0 0 0 78 81 1 0 0 0 0 82 83 2 0 0 0 0 82 84 2 0 0 0 0 82 85 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1296.05
Volume:	1130.226
LogP:	-1.559
LogD:	0.094
LogS:	1.906
# Rotatable Bonds:	22
TPSA:	483.75
# H-Bond Aceptor:	29
# H-Bond Donor:	12
# Rings:	8
# Heavy Atoms:	35

MedChem Properties

QED Drug-Likeness Score:	0.045
Synthetic Accessibility Score:	3.946
Fsp3:	0.039
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:	-6.581
MDCK Permeability:	4.550819994619815e-06
Pgp-inhibitor:	0.0
Pgp-substrate:	0.993
Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	1.0
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0
Plasma Protein Binding (PPB):	100.98548126220703%
Volume Distribution (VD):	0.28
Pgp-substrate:	0.06503334641456604%

ADMET: Metabolism

CYP1A2-inhibitor:	0.039
CYP1A2-substrate:	0.004
CYP2C19-inhibitor:	0.06
CYP2C19-substrate:	0.018
CYP2C9-inhibitor:	0.105
CYP2C9-substrate:	0.959
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.063
CYP3A4-inhibitor:	0.007
CYP3A4-substrate:	0.0

ADMET: Excretion

Clearance (CL):	-0.075
Half-life (T1/2):	0.004

ADMET: Toxicity

hERG Blockers:	0.024
Human Hepatotoxicity (H-HT):	0.009
Drug-inuced Liver Injury (DILI):	0.0
AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.928
Skin Sensitization:	0.097
Carcinogencity:	0.0
Eye Corrosion:	0.003
Eye Irritation:	0.194
Respiratory Toxicity:	0.045

Download Data

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

Natural Product: NPC488871

Natural Product ID:	NPC488871
*Common Name:**	FIAFUQMPZJWCLV-UHFFFAOYSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	FIAFUQMPZJWCLV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
SMILES:	Cc1ccc(cc1N=C(c1cccc(c1)N=C(Nc1cccc(c1)C(=Nc1cc(ccc1C)C(=Nc1ccc(c2cc(cc(c12)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O)O)O)C(=Nc1ccc(c2cc(cc(c12)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	4261196
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0002279] Benzene and substituted derivatives [CHEMONTID:0000285] Anilides [CHEMONTID:0004712] Aromatic anilides [CHEMONTID:0004713] Benzanilides

*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
NPO13278	Strychnos spinosa	Species	Loganiaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[17637068]
NPO13278	Strychnos spinosa	Species	Loganiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13278	Strychnos spinosa	Species	Loganiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13278	Strychnos spinosa	Species	Loganiaceae	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	20
ED50	6
IC50	72
Kd	1
Ki	9
MIC	2
Others	54

Activity Type	# Activity
Cell Line	15
Individual Protein	76
NON-MOLECULAR	3
Organism	49
Others	17
Protein Family	1
SINGLE PROTEIN	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4492	Individual Protein	P2Y purinoceptor 1	Meleagris gallopavo	EC50	>	10000.0	nM	PMID[12213051]
NPT3826	Individual Protein	Purinergic receptor P2Y2	Homo sapiens	EC50	=	48000.0	nM	PMID[12213051]
NPT3827	Individual Protein	Pyrimidinergic receptor P2Y4	Homo sapiens	EC50	>	100000.0	nM	PMID[12213051]
NPT1391	Individual Protein	Pyrimidinergic receptor P2Y6	Homo sapiens	Inhibition	=	27.0	%	PMID[12213051]
NPT3829	Individual Protein	Purinergic receptor P2Y11	Homo sapiens	EC50	=	16000.0	nM	PMID[12213051]
NPT4493	Individual Protein	Purinergic receptor P2Y12	Rattus norvegicus	EC50	=	4000.0	nM	PMID[12213051]
NPT2669	Individual Protein	P2X purinoceptor 1	Rattus norvegicus	EC50	=	1000.0	nM	PMID[12213051]
NPT4953	Individual Protein	P2X purinoceptor 2	Rattus norvegicus	EC50	=	10400.0	nM	PMID[12213051]
NPT2675	Individual Protein	P2X purinoceptor 3	Homo sapiens	EC50	=	3000.0	nM	PMID[12213051]
NPT2675	Individual Protein	P2X purinoceptor 3	Homo sapiens	EC50	=	14900.0	nM	PMID[12213051]
NPT2671	Individual Protein	P2X purinoceptor 4	Rattus norvegicus	EC50	>	100000.0	nM	PMID[12213051]
NPT4494	Individual Protein	P2X purinoceptor 5	Rattus norvegicus	EC50	=	4000.0	nM	PMID[12213051]
NPT4495	Individual Protein	P2X purinoceptor 6	Rattus norvegicus	EC50	>	100000.0	nM	PMID[12213051]
NPT2654	Individual Protein	P2X purinoceptor 7	Homo sapiens	EC50	=	92000.0	nM	PMID[12213051]
NPT3794	Cell Line	ATH-8 cell line		MIC	=	35000.0	nM	PMID[2427720]
NPT25	Cell Line	MT4	Homo sapiens	EC50	=	8000.0	nM	PMID[8336338]
NPT25	Cell Line	MT4	Homo sapiens	CC50	=	47000.0	nM	PMID[8336338]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	Inhibition	=	92.0	%	PMID[1704064]
NPT609	Individual Protein	Human immunodeficiency virus type 1 protease	Human immunodeficiency virus 1	Inhibition	=	83.0	%	PMID[1704064]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	Inhibition	=	22.0	%	PMID[1704064]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	Inhibition	=	18.0	%	PMID[1704064]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	ID50	=	42.0	ug ml-1	PMID[1704064]
NPT737	Cell Line	HUVEC	Homo sapiens	IC50	=	500000.0	nM	PMID[11591505]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	=	9400.0	nM	PMID[1282569]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	=	15000.0	nM	PMID[1282569]
NPT25	Cell Line	MT4	Homo sapiens	EC50	=	8200.0	nM	PMID[1282569]
NPT25	Cell Line	MT4	Homo sapiens	CC50	=	250000.0	nM	PMID[1282569]
NPT2556	Individual Protein	DNA-dependent protein kinase	Homo sapiens	IC50	=	1700.0	nM	PMID[12672248]
NPT3825	Individual Protein	Purinergic receptor P2Y1	Homo sapiens	Inhibition	=	59.3	%	PMID[16250663]
NPT3826	Individual Protein	Purinergic receptor P2Y2	Homo sapiens	Inhibition	=	31.6	%	PMID[16250663]
NPT3829	Individual Protein	Purinergic receptor P2Y11	Homo sapiens	Inhibition	=	89.5	%	PMID[16250663]
NPT3829	Individual Protein	Purinergic receptor P2Y11	Homo sapiens	Ki	=	112.2	nM	PMID[16250663]
NPT3825	Individual Protein	Purinergic receptor P2Y1	Homo sapiens	Inhibition	=	54.5	%	PMID[16250663]
NPT3826	Individual Protein	Purinergic receptor P2Y2	Homo sapiens	Inhibition	=	50.5	%	PMID[16250663]
NPT3829	Individual Protein	Purinergic receptor P2Y11	Homo sapiens	Inhibition	=	93.7	%	PMID[16250663]
NPT3829	Individual Protein	Purinergic receptor P2Y11	Homo sapiens	Ki	=	302.0	nM	PMID[16250663]
NPT839	Cell Line	L6	Rattus norvegicus	IC50	=	4724500.0	nM	PMID[16889962]
NPT4959	Individual Protein	Ectonucleoside triphosphate diphosphohydrolase 1	Rattus norvegicus	Ki	=	300000.0	nM	PMID[16997558]
NPT4960	Individual Protein	Ectonucleoside triphosphate diphosphohydrolase 2	Rattus norvegicus	Ki	=	65400.0	nM	PMID[16997558]
NPT4244	Individual Protein	RmtA	Emericella nidulans	IC50	=	5900.0	nM	PMID[17323938]
NPT4245	Individual Protein	Protein-arginine N-methyltransferase 1	Homo sapiens	IC50	=	18100.0	nM	PMID[17323938]
NPT214	Individual Protein	Cathepsin B	Homo sapiens	IC50	>	30000.0	nM	PMID[18173229]
NPT171	Cell Line	MRC5	Homo sapiens	IC50	>	100.0	ug.mL-1	PMID[19013823]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	=	18.0	ug.mL-1	PMID[1710653]
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	IC50	=	18.0	ug.mL-1	PMID[9322359]
NPT4959	Individual Protein	Ectonucleoside triphosphate diphosphohydrolase 1	Rattus norvegicus	Ki	=	300000.0	nM	PMID[18630897]
NPT4960	Individual Protein	Ectonucleoside triphosphate diphosphohydrolase 2	Rattus norvegicus	Ki	=	65400.0	nM	PMID[18630897]
NPT3826	Individual Protein	Purinergic receptor P2Y2	Homo sapiens	IC50	=	50000.0	nM	PMID[18630897]
NPT1391	Individual Protein	Pyrimidinergic receptor P2Y6	Homo sapiens	IC50	=	27000.0	nM	PMID[18630897]
NPT4518	Individual Protein	NAD-dependent deacetylase HST2	Saccharomyces cerevisiae S288c	IC50	=	240000.0	nM	PMID[19734050]
NPT1046	Individual Protein	NAD-dependent deacetylase sirtuin 1	Homo sapiens	IC50	=	600.0	nM	PMID[19734050]
NPT4418	Individual Protein	Autotaxin	Homo sapiens	Inhibition	=	27.0	%	PMID[20349977]
NPT470	Individual Protein	Rhodesain	Trypanosoma brucei rhodesiense	Inhibition	=	32.0	%	PMID[19715342]
NPT4245	Individual Protein	Protein-arginine N-methyltransferase 1	Homo sapiens	IC50	=	5330.0	nM	PMID[20666457]
NPT4245	Individual Protein	Protein-arginine N-methyltransferase 1	Homo sapiens	IC50	=	1011000.0	nM	PMID[20666457]
NPT4953	Individual Protein	P2X purinoceptor 2	Rattus norvegicus	IC50	=	4000.0	nM	PMID[21207957]
NPT4953	Individual Protein	P2X purinoceptor 2	Rattus norvegicus	IC50	=	39810.72	nM	PMID[21207957]
NPT737	Cell Line	HUVEC	Homo sapiens	IC50	=	500000.0	nM	PMID[22182929]
NPT1046	Individual Protein	NAD-dependent deacetylase sirtuin 1	Homo sapiens	Inhibition	=	53.9	%	PMID[22464458]
NPT1046	Individual Protein	NAD-dependent deacetylase sirtuin 1	Homo sapiens	IC50	=	2800.0	nM	PMID[22464458]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	31190.0	nM	PMID[22464458]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	18490.0	nM	PMID[22464458]
NPT1046	Individual Protein	NAD-dependent deacetylase sirtuin 1	Homo sapiens	Inhibition	=	79.0	%	PMID[22749421]
NPT1158	Individual Protein	NAD-dependent deacetylase sirtuin 2	Homo sapiens	Activity	=	20.0	%	PMID[22835719]
NPT1046	Individual Protein	NAD-dependent deacetylase sirtuin 1	Homo sapiens	Activity	=	18.0	%	PMID[22835719]
NPT1046	Individual Protein	NAD-dependent deacetylase sirtuin 1	Homo sapiens	IC50	=	2600.0	nM	PMID[22929231]
NPT83	Cell Line	MCF7	Homo sapiens	GI	=	32.0	%	PMID[22929231]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI	=	26.0	%	PMID[22929231]
NPT1046	Individual Protein	NAD-dependent deacetylase sirtuin 1	Homo sapiens	Inhibition	=	82.3	%	PMID[22929231]
NPT1158	Individual Protein	NAD-dependent deacetylase sirtuin 2	Homo sapiens	IC50	=	1100.0	nM	PMID[24900427]
NPT1046	Individual Protein	NAD-dependent deacetylase sirtuin 1	Homo sapiens	IC50	=	300.0	nM	PMID[24900427]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	20.0	%	DOI[10.1007/s00044-012-0165-0]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	20.0	%	DOI[10.1007/s00044-012-0007-0]
NPT1158	Individual Protein	NAD-dependent deacetylase sirtuin 2	Homo sapiens	IC50	=	1200.0	nM	PMID[23570514]
NPT1046	Individual Protein	NAD-dependent deacetylase sirtuin 1	Homo sapiens	IC50	=	300.0	nM	PMID[23570514]
NPT171	Cell Line	MRC5	Homo sapiens	IC50	>	100.0	ug.mL-1	PMID[24388808]
NPT62	Individual Protein	6-phospho-1-fructokinase	Trypanosoma brucei	IC50	=	3000.0	nM	PMID[24900769]
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	60.0	%	DOI[10.1039/C3MD00138E]
NPT1046	Individual Protein	NAD-dependent deacetylase sirtuin 1	Homo sapiens	IC50	=	300.0	nM	DOI[10.1039/C0MD00062K]
NPT839	Cell Line	L6	Rattus norvegicus	IC50	=	4725000.0	nM	PMID[25746816]
NPT543	Individual Protein	Pregnane X receptor	Homo sapiens	EC50	=	1300.0	nM	PMID[20966043]
NPT1046	Individual Protein	NAD-dependent deacetylase sirtuin 1	Homo sapiens	IC50	=	2800.0	nM	PMID[26025875]
NPT2	Others	Unspecified		ED50	=	21.0	ug ml-1	PMID[7365741]
NPT2	Others	Unspecified		ED50	=	50.0	ug ml-1	PMID[7365741]
NPT610	Others	Molecular identity unknown		ED50	=	167.0	ug ml-1	PMID[7365741]
NPT938	Organism	Cavia porcellus	Cavia porcellus	ED50	=	603.0	ug ml-1	PMID[7365741]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Inhibition	=	44.0	%	PMID[7365741]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	2.0	n.a.	PMID[3681893]
NPT2	Others	Unspecified		EC50	=	500000.0	nM	PMID[3681893]
NPT2	Others	Unspecified		EC90	=	500.0	uM	PMID[3681893]
NPT1018	Organism	Trypanosoma brucei	Trypanosoma brucei	IC50	=	210.0	nM	PMID[15027874]
NPT1018	Organism	Trypanosoma brucei	Trypanosoma brucei	EC50	=	20.0	nM	PMID[12540242]
NPT1018	Organism	Trypanosoma brucei	Trypanosoma brucei	IC50	=	900.0	nM	PMID[15203133]
NPT316	Protein Family	Protein kinase C (PKC)	Homo sapiens	IC50	=	29000.0	nM	PMID[12672248]
NPT2	Others	Unspecified		IC50	>	400000.0	nM	PMID[12672248]
NPT2	Others	Unspecified		ID50	=	0.0000007	M	PMID[11405655]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	=	7.5	nM	PMID[16889962]
NPT2	Others	Unspecified		Ratio IC50	=	629933.0	n.a.	PMID[16889962]
NPT17523	SINGLE PROTEIN	Nucleoside triphosphate diphosphohydrolase 3	Rattus norvegicus	Ki	=	12700.0	nM	PMID[16997558]
NPT2	Others	Unspecified		IC50	=	2000.0	nM	PMID[17499507]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	77.0	nM	PMID[17618122]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	41.0	nM	PMID[17637068]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	200.0	nM	PMID[17880175]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	ED50	=	0.3	uM	PMID[18159921]
NPT1018	Organism	Trypanosoma brucei	Trypanosoma brucei	IC50	=	130.0	nM	PMID[18173229]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	1.58	ug.mL-1	PMID[19013823]
NPT2	Others	Unspecified		Ratio IC50	>	63.0	n.a.	PMID[19013823]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	0.193	ug.mL-1	PMID[15679330]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	190.0	nM	PMID[16441066]
NPT2	Others	Unspecified		Ki	=	12700.0	nM	PMID[18630897]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	=	0.13	ug.mL-1	PMID[19168363]
NPT2	Others	Unspecified		IC50	=	700.0	nM	PMID[19739651]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	310.0	nM	PMID[19715342]
NPT1724	Organism	Dengue virus	Dengue virus	Kd	=	40.0	nM	PMID[11405655]
NPT2	Others	Unspecified		Inhibition	<	10.0	%	PMID[20951593]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	=	120.0	nM	PMID[21112788]
NPT1018	Organism	Trypanosoma brucei	Trypanosoma brucei	IC50	=	110.0	nM	PMID[21112788]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	MIC	=	60.0	nM	PMID[21146414]
NPT843	Organism	Trypanosoma evansi	Trypanosoma evansi	Survival	=	60.0	day	PMID[19786604]
NPT843	Organism	Trypanosoma evansi	Trypanosoma evansi	Survival	=	51.0	day	PMID[19786604]
NPT843	Organism	Trypanosoma evansi	Trypanosoma evansi	Survival	=	11.0	day	PMID[19786604]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	5.0	nM	PMID[21322634]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	250.0	nM	PMID[21474310]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	25.5	g	PMID[22182929]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	5.9	g	PMID[22182929]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	5.0	n.a.	PMID[22182929]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	EC50	=	185.3	nM	PMID[22119463]
NPT707	Individual Protein	NAD-dependent protein deacylase sirtuin-5, mitochondrial	Homo sapiens	IC50	=	27000.0	nM	PMID[22583019]
NPT707	Individual Protein	NAD-dependent protein deacylase sirtuin-5, mitochondrial	Homo sapiens	IC50	=	46600.0	nM	PMID[24900427]
NPT707	Individual Protein	NAD-dependent protein deacylase sirtuin-5, mitochondrial	Homo sapiens	IC50	=	25000.0	nM	PMID[24900427]
NPT707	Individual Protein	NAD-dependent protein deacylase sirtuin-5, mitochondrial	Homo sapiens	IC50	=	14200.0	nM	PMID[23195732]
NPT707	Individual Protein	NAD-dependent protein deacylase sirtuin-5, mitochondrial	Homo sapiens	Inhibition	=	20.0	%	PMID[23195732]
NPT1018	Organism	Trypanosoma brucei	Trypanosoma brucei	IC50	=	1400.0	nM	PMID[23445522]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	130.0	nM	PMID[23167812]
NPT2	Others	Unspecified		Ratio ED50	=	1900.0	n.a.	PMID[23611656]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	ED50	=	130.0	nM	PMID[23611656]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	0.11	ug.mL-1	PMID[23816880]
NPT2	Others	Unspecified		Ratio IC50	>	63.0	n.a.	PMID[24388808]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	1.58	ug.mL-1	PMID[24388808]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	5.0	nM	PMID[24826816]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	Survival	=	100.0	%	PMID[24826816]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	20.0	nM	PMID[25199582]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	=	20.0	nM	PMID[25199582]
NPT27	Others	Unspecified		IC50	>	64000.0	nM	PMID[25199582]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	Inhibition	=	100.0	%	PMID[25199582]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	310.0	nM	PMID[25314007]
NPT844	Organism	Trypanosoma brucei rhodesiense	Trypanosoma brucei rhodesiense	IC50	=	7.5	nM	PMID[25746816]
NPT2	Others	Unspecified		Ratio IC50	=	629900.0	n.a.	PMID[25746816]
NPT707	Individual Protein	NAD-dependent protein deacylase sirtuin-5, mitochondrial	Homo sapiens	IC50	=	25000.0	nM	PMID[25818461]
NPT707	Individual Protein	NAD-dependent protein deacylase sirtuin-5, mitochondrial	Homo sapiens	IC50	=	22000.0	nM	PMID[25818461]
NPT707	Individual Protein	NAD-dependent protein deacylase sirtuin-5, mitochondrial	Homo sapiens	IC50	=	2000.0	nM	PMID[25818461]
NPT707	Individual Protein	NAD-dependent protein deacylase sirtuin-5, mitochondrial	Homo sapiens	IC50	=	3000.0	nM	PMID[25818461]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	=	30.0	nM	PMID[26063305]
NPT1018	Organism	Trypanosoma brucei	Trypanosoma brucei	EC50	=	40.0	nM	PMID[26087257]
NPT21292	SINGLE PROTEIN	ATP-dependent Clp protease proteolytic subunit	Staphylococcus aureus (strain NCTC 8325)	Inhibition	>	50.0	%	PMID[32031798]
NPT22194	ORGANISM	Naegleria gruberi	Naegleria gruberi	Inhibition	n.a.	32.0	%	DOI[10.6019/CHEMBL4513101]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	39.24	%	DOI[10.6019/CHEMBL4296181]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	Inhibition	=	2.45	%	DOI[10.6019/CHEMBL4296181]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	7.96	%	DOI[10.6019/CHEMBL4296181]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	=	17.11	%	DOI[10.6019/CHEMBL4296181]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	15.45	%	DOI[10.6019/CHEMBL4296181]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	=	10.42	%	DOI[10.6019/CHEMBL4296181]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	Inhibition	=	23.13	%	DOI[10.6019/CHEMBL4296181]
NPT28024	SINGLE PROTEIN	Ectonucleoside triphosphate diphosphohydrolase 8	Homo sapiens	Ki	>	100000.0	nM	PMID[18630897]

☑ 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 NPC488871 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	505
0.1-0.2	5314
0.2-0.3	13568
0.3-0.4	16752
0.4-0.5	5865
0.5-0.6	678
0.6-0.7	14
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID

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 NPC488871 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	255
0.1-0.2	827
0.2-0.3	1067
0.3-0.4	2167
0.4-0.5	4036
0.5-0.6	749
0.6-0.7	48
0.7-0.8	1
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

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