NPASS Compound

Structure

CID30856 OpenBabel06191715362D 72 81 0 0 1 0 0 0 0 0999 V2000 2.1535 11.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 7.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 3.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 6.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 4.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 5.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 10.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 4.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 3.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 5.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 9.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 2.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 7.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 2.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 2.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 9.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 10.8461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0602 8.2005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1056 3.7081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9245 1.9855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2921 5.5351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7043 4.7261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8854 6.4487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9332 0.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5489 8.0314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3904 2.9362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8476 -0.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5428 1.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3171 7.5314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0856 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3904 3.9149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6952 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5428 4.4043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6952 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2380 0.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6952 3.9149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5428 -0.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6952 0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6952 0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8476 1.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2380 1.4681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3904 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6952 2.9362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1110 3.8126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1092 6.5532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6535 9.1140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0856 2.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 -1.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 2.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7808 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0856 -0.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 4.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 -0.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 5.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -0.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 4.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -1.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0856 1.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 9.1140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 -0.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 2.4468 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 3.3904 0.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 1.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 1.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 2.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 9.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 26 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 64 1 0 0 0 0 19 27 1 0 0 0 0 19 63 1 0 0 0 0 20 1 1 1 0 0 0 21 32 1 0 0 0 0 21 50 1 1 0 0 0 22 48 1 6 0 0 0 23 65 1 6 0 0 0 24 6 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 48 1 6 0 0 0 26 49 1 6 0 0 0 27 33 1 0 0 0 0 27 54 1 6 0 0 0 28 14 1 6 0 0 0 28 32 1 0 0 0 0 28 72 1 0 0 0 0 29 15 1 6 0 0 0 29 34 1 0 0 0 0 29 66 1 0 0 0 0 30 16 1 6 0 0 0 30 35 1 0 0 0 0 30 67 1 0 0 0 0 31 17 1 1 0 0 0 31 41 1 0 0 0 0 31 68 1 0 0 0 0 32 49 1 6 0 0 0 33 38 1 0 0 0 0 33 55 1 1 0 0 0 34 36 1 0 0 0 0 34 56 1 1 0 0 0 35 42 1 0 0 0 0 35 57 1 1 0 0 0 36 39 1 0 0 0 0 36 58 1 6 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 37 59 1 1 0 0 0 38 44 1 0 0 0 0 38 60 1 6 0 0 0 39 46 1 0 0 0 0 39 61 1 1 0 0 0 40 45 1 0 0 0 0 40 62 1 6 0 0 0 41 69 1 1 0 0 0 42 43 1 0 0 0 0 42 70 1 6 0 0 0 43 47 1 0 0 0 0 43 71 1 1 0 0 0 44 63 1 0 0 0 0 44 70 1 1 0 0 0 45 65 1 1 0 0 0 45 68 1 0 0 0 0 46 66 1 0 0 0 0 46 71 1 6 0 0 0 47 67 1 0 0 0 0 47 69 1 6 0 0 0 48 3 1 6 0 0 0 49 4 1 6 0 0 0 50 12 1 6 0 0 0 50 64 1 0 0 0 0 50 72 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1034.53
Volume:	981.176
LogP:	0.386
LogD:	1.735
LogS:	-2.8
# Rotatable Bonds:	11
TPSA:	335.06
# H-Bond Aceptor:	22
# H-Bond Donor:	12
# Rings:	10
# Heavy Atoms:	22

MedChem Properties

QED Drug-Likeness Score:	0.097
Synthetic Accessibility Score:	7.132
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:	-6.309
MDCK Permeability:	0.0004392783157527447
Pgp-inhibitor:	0.003
Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.998
20% Bioavailability (F20%):	0.126
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.062
Plasma Protein Binding (PPB):	47.01945495605469%
Volume Distribution (VD):	-0.168
Pgp-substrate:	13.286564826965332%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.137
CYP2C19-inhibitor:	0.001
CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.0
CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.041
CYP3A4-inhibitor:	0.012
CYP3A4-substrate:	0.005

ADMET: Excretion

Clearance (CL):	0.468
Half-life (T1/2):	0.794

ADMET: Toxicity

hERG Blockers:	0.937
Human Hepatotoxicity (H-HT):	0.146
Drug-inuced Liver Injury (DILI):	0.049
AMES Toxicity:	0.1
Rat Oral Acute Toxicity:	0.145
Maximum Recommended Daily Dose:	0.023
Skin Sensitization:	0.965
Carcinogencity:	0.173
Eye Corrosion:	0.003
Eye Irritation:	0.008
Respiratory Toxicity:	0.984

Download Data

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

Natural Product: NPC30856

Natural Product ID:	NPC30856
*Common Name:**	Degalactotigonin
IUPAC Name:	n.a.
Synonyms:	degalactotigonin
Standard InCHIKey:	BJNQXJIQCPPOHN-NUKVSUKUSA-N
Standard InCHI:	InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1
SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL454566
PubChem CID:	162401
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

*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
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2005.08.001]
NPO15684	Cochliobolus heterostrophus	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10395513]
NPO7093	Oncorhynchus keta	Species	Salmonidae	Eukaryota	eggs	Pacific	n.a.	PMID[10654418]
NPO7093	Oncorhynchus keta	Species	Salmonidae	Eukaryota	Eggs	n.a.	n.a.	PMID[10654418]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	roots	purchased from Kiu Shun Trading Ltd., Vancouver, Canada	2000	PMID[16643021]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	Whole plant	n.a.	steroidal saponins	PMID[16933867]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO26741	Anemarrhena asphodeloides	Species	Asparagaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[19757853]
NPO958	Tambja ceutae	Species	Polyceridae	Eukaryota	n.a.	Azorean	n.a.	PMID[20227875]
NPO26741	Anemarrhena asphodeloides	Species	Asparagaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[21370894]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25538068]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27400088]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6821187]
NPO26741	Anemarrhena asphodeloides	Species	Asparagaceae	Eukaryota	Rhizomes	n.a.	n.a.	PMID[8482946]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[9433811]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO7093	Oncorhynchus keta	Species	Salmonidae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	Leaves	n.a.		Database[FooDB]
NPO4847	Lasianthus wallichii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7377	Hemiphragma heterophyllum	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27244	Dysosma pleiantha	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6421	Neolitsea sericea	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6722	Anaphalis margaritacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26741	Anemarrhena asphodeloides	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO4773	Pteromys volans	Species	Sciuridae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7377	Hemiphragma heterophyllum	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27244	Dysosma pleiantha	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26741	Anemarrhena asphodeloides	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4847	Lasianthus wallichii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6421	Neolitsea sericea	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6722	Anaphalis margaritacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4773	Pteromys volans	Species	Sciuridae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26741	Anemarrhena asphodeloides	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6722	Anaphalis margaritacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26741	Anemarrhena asphodeloides	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2339	Turnera ulmifolia	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4773	Pteromys volans	Species	Sciuridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16714	Campanula pendula	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4350	Chlorella pyrenoidosa	Species	Chlorellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27244	Dysosma pleiantha	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3913	Alcea nudiflora	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6107	Acacia lemmoni	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4204	Ochradenus baccatus	Species	Resedaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2211	Solanum nigrum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7377	Hemiphragma heterophyllum	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26741	Anemarrhena asphodeloides	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5739	Rubus foliolosus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6722	Anaphalis margaritacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO586	Lomandra hastilis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10450	Clerodendrum infortunatum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7161	Capparis angulata	Species	Capparaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5518	Thuja dolabrata	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO241	Teucrium cossonii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5809	Xanthoparmelia tinctina	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4847	Lasianthus wallichii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3528	Cinnamomum pedunculatum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1244	Trimusculus conica	Species	Trimusculidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6951	Dictyota spinulosa	Species	Dictyotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4050	Boronia lanceolata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1977	Arum montanum	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6345	Podocarpus sellowii	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO958	Tambja ceutae	Species	Polyceridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15684	Cochliobolus heterostrophus	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO518	Mercurialis leiocarpa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6421	Neolitsea sericea	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1659	Primula denticulata	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3023	Achillea pratensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1814	Euphorbia cattimandoo	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3456	Eucalyptus campanulata	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4411	Plantago ovata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9099	Carissa spinarum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7640	Klaseopsis chinensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO798	Chloranthus holostegius	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4125	Corydalis crystallina	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6523	Streptococcus pneumoniae	Species	Streptococcaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO7093	Oncorhynchus keta	Species	Salmonidae	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
IC50	8
Others	20

Activity Type	# Activity
Cell Line	24
NON-MOLECULAR	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	1570.0	nM	PMID[474636]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	4490.0	nM	PMID[474636]
NPT395	Cell Line	SF-268	Homo sapiens	IC50	=	3190.0	nM	PMID[474636]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	8270.0	nM	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	91.0	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	5.5	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	0.5	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	3.0	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	0.7	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	98.7	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	0.6	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	0.0	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	9.0	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	69.6	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	43.8	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	28.5	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	27.5	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	36.3	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	22.5	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	40.1	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	50.5	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	99.9	%	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Ratio	=	9.0	n.a.	PMID[474637]
NPT83	Cell Line	MCF7	Homo sapiens	Ratio	=	0.437	n.a.	PMID[474637]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	250.0	nM	PMID[474636]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	9330.0	nM	PMID[474637]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	15440.0	nM	PMID[474637]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	11720.0	nM	PMID[474637]

☑ 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 NPC30856 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	567
0.1-0.2	5213
0.2-0.3	14518
0.3-0.4	10037
0.4-0.5	5583
0.5-0.6	3512
0.6-0.7	1877
0.7-0.8	913
0.8-0.85	173
0.85-0.9	159
0.9-0.95	43
0.95-1	102

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC470864
1.0	High Similarity	NPC284104
1.0	High Similarity	NPC116756
1.0	High Similarity	NPC184617
1.0	High Similarity	NPC103616
1.0	High Similarity	NPC97700
1.0	High Similarity	NPC84111
1.0	High Similarity	NPC232037
1.0	High Similarity	NPC470865
1.0	High Similarity	NPC160426
1.0	High Similarity	NPC98018
1.0	High Similarity	NPC128572
1.0	High Similarity	NPC132080
1.0	High Similarity	NPC470863
1.0	High Similarity	NPC470866
1.0	High Similarity	NPC475625
1.0	High Similarity	NPC287483
1.0	High Similarity	NPC475643
0.9889	High Similarity	NPC83137
0.9889	High Similarity	NPC232611
0.9889	High Similarity	NPC470861
0.9889	High Similarity	NPC115165
0.9889	High Similarity	NPC307534
0.9889	High Similarity	NPC303069
0.9889	High Similarity	NPC470862
0.9889	High Similarity	NPC51520
0.9889	High Similarity	NPC476112
0.9888	High Similarity	NPC19400
0.9888	High Similarity	NPC206003
0.9888	High Similarity	NPC107188
0.9888	High Similarity	NPC475351
0.9888	High Similarity	NPC211354
0.9888	High Similarity	NPC6295
0.9888	High Similarity	NPC473610
0.9888	High Similarity	NPC107962
0.9888	High Similarity	NPC473727
0.978	High Similarity	NPC473518
0.978	High Similarity	NPC291548
0.9778	High Similarity	NPC195297
0.9778	High Similarity	NPC473601
0.9775	High Similarity	NPC217205
0.9775	High Similarity	NPC291203
0.9775	High Similarity	NPC471464
0.9775	High Similarity	NPC264101
0.967	High Similarity	NPC274200
0.9663	High Similarity	NPC297348
0.9663	High Similarity	NPC249204
0.9663	High Similarity	NPC325828
0.9663	High Similarity	NPC477451
0.9663	High Similarity	NPC234352
0.9663	High Similarity	NPC177834
0.9663	High Similarity	NPC477547
0.9663	High Similarity	NPC141769
0.9663	High Similarity	NPC250393
0.9663	High Similarity	NPC48339
0.956	High Similarity	NPC139271
0.956	High Similarity	NPC304011
0.956	High Similarity	NPC121453
0.9556	High Similarity	NPC174024
0.9556	High Similarity	NPC179859
0.9556	High Similarity	NPC312678
0.9556	High Similarity	NPC291547
0.9556	High Similarity	NPC131693
0.9556	High Similarity	NPC475436
0.9556	High Similarity	NPC253268
0.9556	High Similarity	NPC222731
0.9556	High Similarity	NPC294686
0.9556	High Similarity	NPC473851
0.9451	High Similarity	NPC474399
0.9444	High Similarity	NPC172838
0.9444	High Similarity	NPC149400
0.9444	High Similarity	NPC88962
0.9444	High Similarity	NPC137004
0.9444	High Similarity	NPC144790
0.9341	High Similarity	NPC305418
0.9341	High Similarity	NPC24960
0.9341	High Similarity	NPC473774
0.9341	High Similarity	NPC45959
0.9341	High Similarity	NPC252253
0.9247	High Similarity	NPC477223
0.9247	High Similarity	NPC477222
0.9222	High Similarity	NPC473542
0.9222	High Similarity	NPC65550
0.914	High Similarity	NPC476510
0.914	High Similarity	NPC142264
0.9121	High Similarity	NPC204881
0.9121	High Similarity	NPC149966
0.9121	High Similarity	NPC307167
0.9121	High Similarity	NPC473830
0.9121	High Similarity	NPC210759
0.9121	High Similarity	NPC5632
0.9121	High Similarity	NPC229801
0.9043	High Similarity	NPC210157
0.9043	High Similarity	NPC233649
0.9043	High Similarity	NPC475207
0.9043	High Similarity	NPC470591
0.9043	High Similarity	NPC470028
0.9022	High Similarity	NPC473726
0.9022	High Similarity	NPC311246
0.9022	High Similarity	NPC167644
0.9	High Similarity	NPC281004
0.8958	High Similarity	NPC475574
0.8947	High Similarity	NPC473616
0.8925	High Similarity	NPC175
0.8925	High Similarity	NPC477224
0.8925	High Similarity	NPC309866
0.8925	High Similarity	NPC113500
0.8925	High Similarity	NPC3538
0.8901	High Similarity	NPC20822
0.8901	High Similarity	NPC102725
0.8901	High Similarity	NPC131466
0.8901	High Similarity	NPC473472
0.8901	High Similarity	NPC82955
0.89	High Similarity	NPC220836
0.89	High Similarity	NPC473817
0.89	High Similarity	NPC94086
0.89	High Similarity	NPC233433
0.89	High Similarity	NPC92297
0.89	High Similarity	NPC273002
0.883	High Similarity	NPC473067
0.883	High Similarity	NPC477494
0.883	High Similarity	NPC473065
0.883	High Similarity	NPC471429
0.883	High Similarity	NPC471424
0.883	High Similarity	NPC106701
0.883	High Similarity	NPC205129
0.883	High Similarity	NPC473064
0.883	High Similarity	NPC189575
0.883	High Similarity	NPC471425
0.883	High Similarity	NPC92196
0.8812	High Similarity	NPC470867
0.8804	High Similarity	NPC279329
0.8804	High Similarity	NPC223143
0.88	High Similarity	NPC51172
0.88	High Similarity	NPC475319
0.88	High Similarity	NPC202898
0.88	High Similarity	NPC125324
0.88	High Similarity	NPC92890
0.88	High Similarity	NPC49032
0.8763	High Similarity	NPC476512
0.8763	High Similarity	NPC472081
0.8763	High Similarity	NPC108227
0.875	High Similarity	NPC473638
0.8737	High Similarity	NPC203434
0.8737	High Similarity	NPC237071
0.8737	High Similarity	NPC296936
0.8737	High Similarity	NPC238796
0.8723	High Similarity	NPC77717
0.8723	High Similarity	NPC267238
0.8723	High Similarity	NPC471373
0.8723	High Similarity	NPC253611
0.8723	High Similarity	NPC148593
0.8713	High Similarity	NPC151134
0.871	High Similarity	NPC36372
0.871	High Similarity	NPC473637
0.871	High Similarity	NPC476668
0.871	High Similarity	NPC293609
0.8681	High Similarity	NPC140446
0.8681	High Similarity	NPC43912
0.8673	High Similarity	NPC310031
0.8673	High Similarity	NPC134967
0.8673	High Similarity	NPC470029
0.8673	High Similarity	NPC310138
0.8673	High Similarity	NPC80191
0.8673	High Similarity	NPC114700
0.8617	High Similarity	NPC171741
0.8617	High Similarity	NPC277774
0.8617	High Similarity	NPC224003
0.8617	High Similarity	NPC323231
0.8617	High Similarity	NPC470623
0.8617	High Similarity	NPC18724
0.8617	High Similarity	NPC476669
0.86	High Similarity	NPC215408
0.8586	High Similarity	NPC139181
0.8586	High Similarity	NPC476837
0.8586	High Similarity	NPC97260
0.8571	High Similarity	NPC476839
0.8571	High Similarity	NPC477225
0.8571	High Similarity	NPC476838
0.8556	High Similarity	NPC227260
0.8544	High Similarity	NPC92710
0.8526	High Similarity	NPC475325
0.8526	High Similarity	NPC473503
0.8526	High Similarity	NPC30687
0.8515	High Similarity	NPC54619
0.8511	High Similarity	NPC59006
0.8469	Intermediate Similarity	NPC20028
0.8469	Intermediate Similarity	NPC471426
0.8469	Intermediate Similarity	NPC471427
0.8469	Intermediate Similarity	NPC471428
0.8462	Intermediate Similarity	NPC31896
0.8462	Intermediate Similarity	NPC273290
0.8462	Intermediate Similarity	NPC232044
0.8462	Intermediate Similarity	NPC210569
0.8462	Intermediate Similarity	NPC32361
0.8462	Intermediate Similarity	NPC244431
0.8462	Intermediate Similarity	NPC263359
0.8462	Intermediate Similarity	NPC290612
0.8447	Intermediate Similarity	NPC23808
0.8447	Intermediate Similarity	NPC224314

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 NPC30856 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	546
0.1-0.2	4691
0.2-0.3	2784
0.3-0.4	586
0.4-0.5	337
0.5-0.6	156
0.6-0.7	32
0.7-0.8	15
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9663	High Similarity	NPD8171	Discontinued
0.8687	High Similarity	NPD8170	Clinical (unspecified phase)
0.8315	Intermediate Similarity	NPD6928	Phase 2
0.7545	Intermediate Similarity	NPD8133	Approved
0.7456	Intermediate Similarity	NPD8377	Approved
0.7456	Intermediate Similarity	NPD8294	Approved
0.7391	Intermediate Similarity	NPD8296	Approved
0.7391	Intermediate Similarity	NPD8335	Approved
0.7391	Intermediate Similarity	NPD8380	Approved
0.7391	Intermediate Similarity	NPD8379	Approved
0.7391	Intermediate Similarity	NPD8378	Approved
0.7353	Intermediate Similarity	NPD7991	Discontinued
0.7241	Intermediate Similarity	NPD8033	Approved
0.6983	Remote Similarity	NPD7327	Approved
0.6983	Remote Similarity	NPD7328	Approved
0.6923	Remote Similarity	NPD7516	Approved
0.688	Remote Similarity	NPD8450	Suspended
0.6813	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.68	Remote Similarity	NPD8449	Approved
0.6702	Remote Similarity	NPD1810	Approved
0.6702	Remote Similarity	NPD1811	Approved
0.6696	Remote Similarity	NPD6412	Phase 2
0.6585	Remote Similarity	NPD7507	Approved
0.6579	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD7503	Approved
0.6525	Remote Similarity	NPD6940	Discontinued
0.6491	Remote Similarity	NPD8174	Phase 2
0.6471	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD7319	Approved
0.6383	Remote Similarity	NPD2686	Approved
0.6383	Remote Similarity	NPD4787	Phase 1
0.6383	Remote Similarity	NPD2687	Approved
0.6383	Remote Similarity	NPD2254	Approved
0.6349	Remote Similarity	NPD7736	Approved
0.6292	Remote Similarity	NPD6123	Approved
0.629	Remote Similarity	NPD8328	Phase 3
0.6275	Remote Similarity	NPD3669	Approved
0.6275	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6263	Remote Similarity	NPD6118	Approved
0.6263	Remote Similarity	NPD6114	Approved
0.6263	Remote Similarity	NPD6697	Approved
0.6263	Remote Similarity	NPD6115	Approved
0.6211	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.621	Remote Similarity	NPD6370	Approved
0.6162	Remote Similarity	NPD6116	Phase 1
0.6142	Remote Similarity	NPD8293	Discontinued
0.6061	Remote Similarity	NPD6117	Approved
0.6048	Remote Similarity	NPD6054	Approved
0.6048	Remote Similarity	NPD6059	Approved
0.602	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.5979	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.5979	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.5932	Remote Similarity	NPD6686	Approved
0.5914	Remote Similarity	NPD371	Approved
0.5906	Remote Similarity	NPD6067	Discontinued
0.5876	Remote Similarity	NPD4245	Approved
0.5876	Remote Similarity	NPD4244	Approved
0.5873	Remote Similarity	NPD6016	Approved
0.5873	Remote Similarity	NPD6015	Approved
0.5859	Remote Similarity	NPD7492	Approved
0.5827	Remote Similarity	NPD5988	Approved
0.5825	Remote Similarity	NPD7525	Registered
0.5818	Remote Similarity	NPD8034	Phase 2
0.5818	Remote Similarity	NPD8035	Phase 2
0.5816	Remote Similarity	NPD7625	Phase 1
0.5814	Remote Similarity	NPD6616	Approved
0.5812	Remote Similarity	NPD4056	Clinical (unspecified phase)
0.5812	Remote Similarity	NPD4057	Clinical (unspecified phase)
0.58	Remote Similarity	NPD3703	Phase 2
0.58	Remote Similarity	NPD3702	Approved
0.5773	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.5773	Remote Similarity	NPD3698	Phase 2
0.5773	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.5769	Remote Similarity	NPD7078	Approved
0.5748	Remote Similarity	NPD8517	Approved
0.5748	Remote Similarity	NPD8515	Approved
0.5748	Remote Similarity	NPD8516	Approved
0.569	Remote Similarity	NPD1700	Approved
0.5667	Remote Similarity	NPD2267	Suspended
0.5657	Remote Similarity	NPD5777	Approved
0.5656	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.5652	Remote Similarity	NPD7638	Approved
0.5625	Remote Similarity	NPD8513	Phase 3
0.5619	Remote Similarity	NPD1779	Approved
0.5619	Remote Similarity	NPD1780	Approved
0.5618	Remote Similarity	NPD7346	Approved
0.561	Remote Similarity	NPD8297	Approved
0.561	Remote Similarity	NPD6882	Approved
0.5606	Remote Similarity	NPD6033	Approved
0.5603	Remote Similarity	NPD7640	Approved
0.5603	Remote Similarity	NPD7639	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