Structure

Physi-Chem Properties

Molecular Weight:  240.04
Volume:  239.1
LogP:  3.704
LogD:  2.8
LogS:  -5.575
# Rotatable Bonds:  0
TPSA:  74.6
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  4

MedChem Properties

QED Drug-Likeness Score:  0.629
Synthetic Accessibility Score:  2.052
Fsp3:  0.0
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.917
MDCK Permeability:  1.4137775906419847e-05
Pgp-inhibitor:  0.066
Pgp-substrate:  0.0
Human Intestinal Absorption (HIA):  0.009
20% Bioavailability (F20%):  0.097
30% Bioavailability (F30%):  0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.226
Plasma Protein Binding (PPB):  99.37544250488281%
Volume Distribution (VD):  0.506
Pgp-substrate:  1.0548906326293945%

ADMET: Metabolism

CYP1A2-inhibitor:  0.962
CYP1A2-substrate:  0.118
CYP2C19-inhibitor:  0.247
CYP2C19-substrate:  0.056
CYP2C9-inhibitor:  0.633
CYP2C9-substrate:  0.592
CYP2D6-inhibitor:  0.584
CYP2D6-substrate:  0.247
CYP3A4-inhibitor:  0.663
CYP3A4-substrate:  0.138

ADMET: Excretion

Clearance (CL):  6.638
Half-life (T1/2):  0.141

ADMET: Toxicity

hERG Blockers:  0.015
Human Hepatotoxicity (H-HT):  0.045
Drug-inuced Liver Injury (DILI):  0.95
AMES Toxicity:  0.883
Rat Oral Acute Toxicity:  0.25
Maximum Recommended Daily Dose:  0.08
Skin Sensitization:  0.585
Carcinogencity:  0.933
Eye Corrosion:  0.008
Eye Irritation:  0.989
Respiratory Toxicity:  0.05

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC103540

Natural Product ID:  NPC103540
Common Name*:   Danthron
IUPAC Name:   1,8-dihydroxyanthracene-9,10-dione
Synonyms:   Chrysazin; Danthron; Dantron; Dorbane; Istizin
Standard InCHIKey:  QBPFLULOKWLNNW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H
SMILES:  Oc1cccc2c1C(=O)c1c(C2=O)cccc1O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL53418
PubChem CID:   2950
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0000018] Anthracenes
        • [CHEMONTID:0000151] Anthraquinones

*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
NPO12955 Rumex crispus Species Polygonaceae Eukaryota n.a. leaf n.a. DOI[10.1002/ardp.19542870405]
NPO25715 Senna siamea Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[10757709]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. PMID[11076555]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota Roots n.a. n.a. PMID[11459643]
NPO25089 Cinchona calisaya Species Rubiaceae Eukaryota n.a. n.a. n.a. PMID[11992775]
NPO9668 Watersipora subtorquata Species Watersiporidae Eukaryota n.a. n.a. n.a. PMID[12350162]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. PMID[1517743]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. root n.a. PMID[16564530]
NPO25715 Senna siamea Species Fabaceae Eukaryota n.a. leaf n.a. PMID[17685627]
NPO31100 Cassia siamea Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[18524594]
NPO31100 Cassia siamea Species Fabaceae Eukaryota flowers n.a. n.a. PMID[19754128]
NPO30179 Cassia occidentalis Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[21080643]
NPO8921 Senna obtusifolia Species Fabaceae Eukaryota Seeds n.a. n.a. PMID[2213033]
NPO32879 didemnum albopunctatum Species Didemnidae Eukaryota n.a. n.a. n.a. PMID[22680914]
NPO25715 Senna siamea Species Fabaceae Eukaryota Stems n.a. n.a. PMID[23078294]
NPO25715 Senna siamea Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[23513740]
NPO31520 Polygonum multiflorum Species Polygonaceae Eukaryota roots n.a. n.a. PMID[24499304]
NPO31136 Cassia tora Species Fabaceae Eukaryota seeds n.a. n.a. PMID[26483136]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota Roots n.a. n.a. PMID[29359942]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota Roots n.a. n.a. PMID[31944695]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota Roots; Tubers n.a. n.a. PMID[7714535]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. PMID[8277318]
NPO29836 Cassia obtusifolia Species Fabaceae Eukaryota n.a. seed n.a. PMID[9810700]
NPO31100 Cassia siamea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31448 Rhamnus purshiana Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31520 Polygonum multiflorum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29836 Cassia obtusifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30377 Cinchona ledgeriana Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15772 Rhamnus crenata Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12955 Rumex crispus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30179 Cassia occidentalis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31136 Cassia tora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25715 Senna siamea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25089 Cinchona calisaya Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1632 Pteris livida Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7672 Senna tora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12955 Rumex crispus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27363 Gynochthodes officinalis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12327 Senna occidentalis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15772 Rhamnus crenata Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8921 Senna obtusifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3980 Frangula purshiana Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29836 Cassia obtusifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31136 Cassia tora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30179 Cassia occidentalis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31520 Polygonum multiflorum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30377 Cinchona ledgeriana Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29417 Fallopia multiflora Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO27363 Gynochthodes officinalis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7672 Senna tora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8921 Senna obtusifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28024 Rheum palmatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3980 Frangula purshiana Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7672 Senna tora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3665 Schkuhria virgata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27363 Gynochthodes officinalis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8921 Senna obtusifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25715 Senna siamea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12955 Rumex crispus Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11391 Polygonum cuspidatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15772 Rhamnus crenata Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16225 Crotalus adamanteus Species Viperidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1632 Pteris livida Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25089 Cinchona calisaya Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12327 Senna occidentalis 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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 3930.5 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 13824.7 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 23708.3 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 5552 nM PubChem BioAssay data set
NPT3021 Individual Protein Arachidonate 5-lipoxygenase Bos taurus IC50 > 30000.0 nM PMID[517534]
NPT941 Cell Line HaCaT Homo sapiens IC50 > 5000.0 nM PMID[517534]
NPT941 Cell Line HaCaT Homo sapiens LDH = 170.0 MU PMID[517534]
NPT80 Cell Line Raji Homo sapiens Activity > 80.0 % PMID[517541]
NPT1598 Individual Protein Casein kinase II alpha Homo sapiens Ki > 40000.0 nM PMID[517544]
NPT1338 Individual Protein Sialidase 2 Homo sapiens IC50 > 1000000.0 nM PMID[517545]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 50118.7 nM PMID[517546]
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 17782.8 nM PMID[517546]
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 10000.0 nM PMID[517547]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 19952.6 nM PMID[517546]
NPT1197 Individual Protein Huntingtin Homo sapiens Potency = 12589.3 nM PMID[517548]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 79432.8 nM PMID[517546]
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 1995.3 nM PMID[517546]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 39810.7 nM PMID[517546]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 31622.8 nM PMID[517547]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 15848.9 nM PMID[517547]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 11220.2 nM PMID[517548]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 5011.9 nM PMID[517547]
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 28183.8 nM PMID[517547]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 3162.3 nM PMID[517546]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 14125.4 nM PMID[517547]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 28183.8 nM PMID[517548]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 35481.3 nM PMID[517547]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 10000.0 nM PMID[517547]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 19952.6 nM PMID[517546]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 31622.8 nM PMID[517546]
NPT3022 Individual Protein Thioredoxin reductase 2, mitochondrial Rattus norvegicus IC50 > 200000.0 nM PMID[517549]
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency n.a. 39810.7 nM PMID[517547]
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 7943.3 nM PMID[517548]
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 3548.1 nM PMID[517546]
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency n.a. 7943.3 nM PMID[517548]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 2818.4 nM PMID[517547]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 39810.7 nM PMID[517546]
NPT108 Individual Protein Estrogen receptor alpha Homo sapiens Potency n.a. 50118.7 nM PMID[517546]
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency n.a. 891.3 nM PMID[517546]
NPT108 Individual Protein Estrogen receptor alpha Homo sapiens Potency n.a. 19952.6 nM PMID[517546]
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 44668.4 nM PMID[517546]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 53579.67 nM PMID[517552]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 17864.88 nM PMID[517552]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 92896.64 nM PMID[517552]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 28313.92 nM PMID[517552]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 40086.67 nM PMID[517552]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 69342.58 nM PMID[517552]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 31622.78 nM PMID[517552]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 43251.38 nM PMID[517552]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 64120.96 nM PMID[517552]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 3655.95 nM PMID[517552]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 62661.39 nM PMID[517552]
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency n.a. 40533.4 nM PMID[517546]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 97723.72 nM PMID[517552]
NPT574 Cell Line XF498 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 40457.59 nM PMID[517552]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 50699.07 nM PMID[517552]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 55847.02 nM PMID[517552]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 26302.68 nM PMID[517552]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 99083.19 nM PMID[517552]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 56104.8 nM PMID[517552]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 88715.6 nM PMID[517552]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 74816.95 nM PMID[517552]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 48977.88 nM PMID[517552]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 98855.31 nM PMID[517552]
NPT731 Cell Line LXFL 529 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 38018.94 nM PMID[517552]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 30338.91 nM PMID[517552]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 33728.73 nM PMID[517552]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 15995.58 nM PMID[517552]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 55590.43 nM PMID[517552]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 85113.8 nM PMID[517552]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 44977.99 nM PMID[517552]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 35809.64 nM PMID[517552]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 100000.0 nM PMID[517552]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 92469.82 nM PMID[517552]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 21978.6 nM PMID[517552]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 29849.3 nM PMID[517546]
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency n.a. 74978.0 nM PMID[517546]
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency n.a. 37578.0 nM PMID[517546]
NPT105 Individual Protein Muscleblind-like protein 1 Homo sapiens Potency n.a. 2511.9 nM PMID[517548]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 53080.4 nM PMID[517546]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 199.5 nM PMID[517547]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 39810.7 nM PMID[517546]
NPT2 Others Unspecified Potency n.a. 30949.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 16785.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 19527.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 33488.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 31221 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 3095 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 7497.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 3930.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2371 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27583.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 49481.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 11077.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61752.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17556.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 9520.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 26832.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13945.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 29849.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 69287.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 6175.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13333.2 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency n.a. 1.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 22102.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 26603.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2660.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 15511.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 11883.2 nM PubChem BioAssay data set
NPT35 Others n.a. LogP = 4.16 n.a. PMID[517534]
NPT610 Others Molecular identity unknown kDPPH < 2.0 M-1 s-1 PMID[517534]
NPT610 Others Molecular identity unknown Ratio < 0.3 n.a. PMID[517534]
NPT27 Others Unspecified Activity = 0.6 ug (mg of protein)-1 PMID[517535]
NPT27 Others Unspecified Activity = -0.1 ug (mg of protein)-1 PMID[517535]
NPT27 Others Unspecified Activity = 0.0 ug (mg of protein)-1 PMID[517535]
NPT27 Others Unspecified Amount of cross-linked protein = 0.6 (ug of cross-linked protein) (mg of protein)-1 PMID[517536]
NPT27 Others Unspecified Amount of cross-linked protein = -0.1 (ug of cross-linked protein) (mg of protein)-1 PMID[517536]
NPT27 Others Unspecified Amount of cross-linked protein = 0.0 (ug of cross-linked protein) (mg of protein)-1 PMID[517536]
NPT544 Protein Family Estrogen receptor Homo sapiens Control < 121.0 % PMID[517537]
NPT544 Protein Family Estrogen receptor Homo sapiens Control < 114.3 % PMID[517537]
NPT544 Protein Family Estrogen receptor Homo sapiens Control < 122.4 % PMID[517537]
NPT878 Organism Streptococcus mutans Streptococcus mutans MIC = 250.0 ug.mL-1 PMID[517538]
NPT878 Organism Streptococcus mutans Streptococcus mutans Inhibition = 91.3 % PMID[517538]
NPT19 Organism Escherichia coli Escherichia coli MIC = 75000000.0 nM PMID[517539]
NPT766 Organism Proteus vulgaris Proteus vulgaris MIC = 75000000.0 nM PMID[517539]
NPT172 Organism Proteus mirabilis Proteus mirabilis MIC = 50000000.0 nM PMID[517539]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 50000000.0 nM PMID[517539]
NPT172 Organism Proteus mirabilis Proteus mirabilis MIC = 25000000.0 nM PMID[517539]
NPT766 Organism Proteus vulgaris Proteus vulgaris MIC = 65000000.0 nM PMID[517539]
NPT19 Organism Escherichia coli Escherichia coli MIC = 50000000.0 nM PMID[517539]
NPT766 Organism Proteus vulgaris Proteus vulgaris MIC = 100000000.0 nM PMID[517539]
NPT172 Organism Proteus mirabilis Proteus mirabilis MIC = 100000000.0 nM PMID[517539]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 75000000.0 nM PMID[517539]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity > 0.25 mg/ml PMID[517540]
NPT2 Others Unspecified Inhibition = 94.2 % PMID[517541]
NPT2 Others Unspecified Inhibition = 71.2 % PMID[517541]
NPT2 Others Unspecified Inhibition = 61.9 % PMID[517541]
NPT2 Others Unspecified Inhibition = 23.8 % PMID[517541]
NPT2 Others Unspecified logIC50 = 2.78 n.a. PMID[517542]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 5700.0 nM PMID[517543]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 20100.0 nM PMID[517543]
NPT2 Others Unspecified IC50 = 710000.0 nM PMID[517545]
NPT2 Others Unspecified Ratio IC50 > 1.4 n.a. PMID[517545]
NPT2 Others Unspecified Potency = 2511.9 nM PMID[517547]
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 35481.3 nM PMID[517548]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PMID[517546]
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 19952.6 nM PMID[517546]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus IC50 > 200000.0 nM PMID[517549]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 4653.5 nM PMID[517548]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 10417.9 nM PMID[517548]
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency n.a. 10000.0 nM PMID[517546]
NPT901 Individual Protein UDP-glucuronosyltransferase 1-1 Homo sapiens Activity = 0.0 pm/min/mg PMID[517551]
NPT699 Individual Protein UDP-glucuronosyltransferase 1-10 Homo sapiens Activity = 6.0 pm/min/mg PMID[517551]
NPT702 Individual Protein UDP-glucuronosyltransferase 1-6 Homo sapiens Activity = 0.0 pm/min/mg PMID[517551]
NPT903 Individual Protein UDP-glucuronosyltransferase 1-7 Homo sapiens Activity = 17.0 pm/min/mg PMID[517551]
NPT703 Individual Protein UDP-glucuronosyltransferase 1-9 Homo sapiens Activity = 0.0 pm/min/mg PMID[517551]
NPT2 Others Unspecified Potency n.a. 7497.8 nM PMID[517546]
NPT2 Others Unspecified Potency n.a. 4730.8 nM PMID[517546]
NPT317 Uncleic Acid Nucleic Acid Kb = 3.6 10'4/M PMID[517554]
NPT317 Uncleic Acid Nucleic Acid Kb = 7.2 10'6/M PMID[517554]
NPT1365 Organism Trichoplusia ni Trichoplusia ni mortality = 12.0 % PMID[517555]
NPT1365 Organism Trichoplusia ni Trichoplusia ni DC50 = 9.2 microg/cm2 PMID[517555]
NPT1365 Organism Trichoplusia ni Trichoplusia ni FDI = 86.2 % PMID[517555]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Hepatotoxicity (moderate) = 1.0 n.a. PMID[517556]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Hepatotoxicity (moderate) = 0.0 % PMID[517556]
NPT2 Others Unspecified Hepatotoxicity (acute) = 0.0 n.a. PMID[517556]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Hepatotoxicity (acute) = 0.0 % PMID[517556]
NPT2 Others Unspecified Hepatotoxicity (cytolytic) = 0.0 n.a. PMID[517556]
NPT2 Others Unspecified Hepatotoxicity (choleostasis) = 0.0 n.a. PMID[517556]
NPT2 Others Unspecified Hepatotoxicity (severe hepatitis) = 0.0 n.a. PMID[517556]
NPT2 Others Unspecified Hepatotoxicity (chronic liver disease) = 1.0 n.a. PMID[517556]
NPT2 Others Unspecified Hepatotoxicity (cirrhosis) = 0.0 n.a. PMID[517556]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Hepatotoxicity (granulomatous hepatitis) = 0.0 n.a. PMID[517556]
NPT2 Others Unspecified Hepatotoxicity (association with vascular disease) = 0.0 n.a. PMID[517556]
NPT2 Others Unspecified Hepatotoxicity (steatosis) = 0.0 n.a. PMID[517556]
NPT2 Others Unspecified Hepatotoxicity (malignant tumour) = 0.0 n.a. PMID[517556]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Hepatotoxicity (benign tumour) = 0.0 n.a. PMID[517556]
NPT610 Others Molecular identity unknown Potency n.a. 44668.4 nM PMID[517546]
NPT35 Others n.a. log K = 5.77 n.a. PMID[517557]
NPT35 Others n.a. log K = 5.62 n.a. PMID[517557]
NPT35 Others n.a. log K = 5.58 n.a. PMID[517557]
NPT35 Others n.a. log K = 5.53 n.a. PMID[517557]
NPT35 Others n.a. log K = 10.03 n.a. PMID[517557]
NPT2 Others Unspecified AC50 n.a. 631.0 nM PMID[517558]
NPT2 Others Unspecified Ac50 n.a. 0.631 uM PMID[517558]
NPT2 Others Unspecified Ac50 n.a. 0.7079 uM PMID[517558]
NPT2 Others Unspecified Ac50 n.a. 15.85 uM PMID[517558]
NPT2 Others Unspecified AC50 n.a. 707.9 nM PMID[517558]
NPT2 Others Unspecified AC50 n.a. 15848.9 nM PMID[517558]
NPT20 Organism Candida albicans Candida albicans MBIC50 = 12.0 uM PMID[517560]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition index = 0.5796 n.a. PMID[517561]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 49.57 % PMID[517562]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = -7.49 % PMID[517563]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.14 % PMID[517564]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[517565]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[517565]

☑ 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 NPC103540 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9831 High Similarity NPC375356
0.9752 High Similarity NPC282923
0.9746 High Similarity NPC300274
0.9672 High Similarity NPC99731
0.9587 High Similarity NPC96915
0.9587 High Similarity NPC3224
0.9516 High Similarity NPC205992
0.944 High Similarity NPC70622
0.9421 High Similarity NPC142956
0.9421 High Similarity NPC173978
0.9365 High Similarity NPC115458
0.9291 High Similarity NPC44437
0.9291 High Similarity NPC288089
0.928 High Similarity NPC199253
0.928 High Similarity NPC136588
0.9274 High Similarity NPC48248
0.9268 High Similarity NPC231774
0.9219 High Similarity NPC283088
0.92 High Similarity NPC146647
0.92 High Similarity NPC34414
0.9167 High Similarity NPC285829
0.9167 High Similarity NPC206778
0.9147 High Similarity NPC474813
0.9147 High Similarity NPC272268
0.9147 High Similarity NPC141934
0.9134 High Similarity NPC58685
0.9127 High Similarity NPC31799
0.9098 High Similarity NPC307174
0.9098 High Similarity NPC91478
0.9077 High Similarity NPC53206
0.9077 High Similarity NPC53414
0.9077 High Similarity NPC245923
0.9062 High Similarity NPC294226
0.9062 High Similarity NPC52407
0.9062 High Similarity NPC225051
0.9055 High Similarity NPC244699
0.9016 High Similarity NPC120545
0.9008 High Similarity NPC13715
0.9008 High Similarity NPC416
0.9008 High Similarity NPC61398
0.9 High Similarity NPC254847
0.8992 High Similarity NPC108288
0.8976 High Similarity NPC55949
0.8976 High Similarity NPC475741
0.896 High Similarity NPC306765
0.8952 High Similarity NPC310540
0.8939 High Similarity NPC1268
0.8939 High Similarity NPC138099
0.8939 High Similarity NPC242994
0.8939 High Similarity NPC26924
0.8931 High Similarity NPC147418
0.8931 High Similarity NPC471905
0.8923 High Similarity NPC80035
0.8923 High Similarity NPC161632
0.8915 High Similarity NPC53896
0.8915 High Similarity NPC314048
0.8906 High Similarity NPC474517
0.8906 High Similarity NPC72669
0.8872 High Similarity NPC203063
0.8872 High Similarity NPC181560
0.8872 High Similarity NPC169452
0.8872 High Similarity NPC315578
0.8872 High Similarity NPC96421
0.8855 High Similarity NPC193358
0.8855 High Similarity NPC155211
0.8846 High Similarity NPC287604
0.8846 High Similarity NPC472262
0.8846 High Similarity NPC50924
0.8846 High Similarity NPC161964
0.8837 High Similarity NPC246693
0.8837 High Similarity NPC110609
0.8837 High Similarity NPC242358
0.881 High Similarity NPC1991
0.8806 High Similarity NPC124365
0.88 High Similarity NPC234890
0.88 High Similarity NPC74507
0.8797 High Similarity NPC143438
0.8797 High Similarity NPC190457
0.8788 High Similarity NPC305060
0.8779 High Similarity NPC258502
0.877 High Similarity NPC232178
0.8769 High Similarity NPC267205
0.876 High Similarity NPC93015
0.875 High Similarity NPC278928
0.875 High Similarity NPC161304
0.8741 High Similarity NPC257644
0.8741 High Similarity NPC239136
0.8741 High Similarity NPC73061
0.8741 High Similarity NPC19631
0.8741 High Similarity NPC193555
0.874 High Similarity NPC471530
0.8731 High Similarity NPC225243
0.8722 High Similarity NPC4214
0.8702 High Similarity NPC166480
0.8702 High Similarity NPC282780
0.8699 High Similarity NPC216297
0.8699 High Similarity NPC473662
0.8699 High Similarity NPC7151
0.8692 High Similarity NPC309430
0.8682 High Similarity NPC31539
0.8678 High Similarity NPC477453
0.8676 High Similarity NPC471682
0.8676 High Similarity NPC238629
0.8672 High Similarity NPC234175
0.8672 High Similarity NPC165257
0.8672 High Similarity NPC237225
0.8667 High Similarity NPC290550
0.8667 High Similarity NPC246638
0.8667 High Similarity NPC204045
0.8667 High Similarity NPC305845
0.8661 High Similarity NPC8745
0.8661 High Similarity NPC160499
0.8651 High Similarity NPC152525
0.8651 High Similarity NPC68756
0.8651 High Similarity NPC236189
0.864 High Similarity NPC283514
0.8626 High Similarity NPC171968
0.8615 High Similarity NPC17083
0.8613 High Similarity NPC193703
0.8613 High Similarity NPC21599
0.8603 High Similarity NPC135524
0.8603 High Similarity NPC474300
0.8593 High Similarity NPC183345
0.8583 High Similarity NPC10926
0.8582 High Similarity NPC61590
0.8571 High Similarity NPC191976
0.8571 High Similarity NPC315275
0.8561 High Similarity NPC12070
0.8561 High Similarity NPC1249
0.856 High Similarity NPC198336
0.8551 High Similarity NPC471683
0.854 High Similarity NPC476473
0.8538 High Similarity NPC198305
0.8538 High Similarity NPC117609
0.8529 High Similarity NPC477275
0.8527 High Similarity NPC247250
0.8527 High Similarity NPC767
0.8527 High Similarity NPC95537
0.8519 High Similarity NPC103337
0.8519 High Similarity NPC295339
0.8519 High Similarity NPC114620
0.8516 High Similarity NPC51037
0.8507 High Similarity NPC62272
0.8504 High Similarity NPC13238
0.8496 Intermediate Similarity NPC249272
0.8492 Intermediate Similarity NPC244351
0.8489 Intermediate Similarity NPC147250
0.8489 Intermediate Similarity NPC300540
0.8485 Intermediate Similarity NPC254603
0.8485 Intermediate Similarity NPC114183
0.8478 Intermediate Similarity NPC19896
0.8478 Intermediate Similarity NPC244691
0.8478 Intermediate Similarity NPC471906
0.8478 Intermediate Similarity NPC48762
0.8467 Intermediate Similarity NPC469520
0.8467 Intermediate Similarity NPC69755
0.8462 Intermediate Similarity NPC92624
0.8462 Intermediate Similarity NPC109123
0.8443 Intermediate Similarity NPC240163
0.8429 Intermediate Similarity NPC119767
0.8425 Intermediate Similarity NPC135062
0.8421 Intermediate Similarity NPC270899
0.8417 Intermediate Similarity NPC34482
0.8409 Intermediate Similarity NPC175738
0.8406 Intermediate Similarity NPC66593
0.8397 Intermediate Similarity NPC259942
0.8394 Intermediate Similarity NPC187843
0.8394 Intermediate Similarity NPC91019
0.8394 Intermediate Similarity NPC106519
0.839 Intermediate Similarity NPC141523
0.8387 Intermediate Similarity NPC41567
0.8385 Intermediate Similarity NPC96024
0.8385 Intermediate Similarity NPC179898
0.8382 Intermediate Similarity NPC111422
0.8382 Intermediate Similarity NPC476477
0.8382 Intermediate Similarity NPC216312
0.8382 Intermediate Similarity NPC306835
0.8382 Intermediate Similarity NPC256463
0.8382 Intermediate Similarity NPC299405
0.8382 Intermediate Similarity NPC471602
0.8382 Intermediate Similarity NPC29771
0.837 Intermediate Similarity NPC53001
0.8358 Intermediate Similarity NPC22222
0.8358 Intermediate Similarity NPC281513
0.8357 Intermediate Similarity NPC470570
0.8346 Intermediate Similarity NPC32032
0.8346 Intermediate Similarity NPC133909
0.8345 Intermediate Similarity NPC79627
0.8345 Intermediate Similarity NPC10764
0.8333 Intermediate Similarity NPC474961
0.8333 Intermediate Similarity NPC85342
0.8333 Intermediate Similarity NPC41847
0.8333 Intermediate Similarity NPC472046
0.8333 Intermediate Similarity NPC85310
0.8333 Intermediate Similarity NPC137649
0.8321 Intermediate Similarity NPC37992
0.8321 Intermediate Similarity NPC25736
0.8321 Intermediate Similarity NPC57552
0.8321 Intermediate Similarity NPC276238
0.8321 Intermediate Similarity NPC32749

  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 NPC103540 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD1470 Approved
0.9661 High Similarity NPD1201 Approved
0.9 High Similarity NPD1509 Clinical (unspecified phase)
0.8992 High Similarity NPD405 Clinical (unspecified phase)
0.8507 High Similarity NPD5408 Approved
0.8507 High Similarity NPD5405 Approved
0.8507 High Similarity NPD5406 Approved
0.8507 High Similarity NPD5404 Approved
0.8271 Intermediate Similarity NPD943 Approved
0.8182 Intermediate Similarity NPD3226 Approved
0.8085 Intermediate Similarity NPD7390 Discontinued
0.8043 Intermediate Similarity NPD2346 Discontinued
0.8015 Intermediate Similarity NPD1164 Approved
0.7985 Intermediate Similarity NPD3764 Approved
0.7902 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7899 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7887 Intermediate Similarity NPD3300 Phase 2
0.7829 Intermediate Similarity NPD3019 Approved
0.777 Intermediate Similarity NPD1510 Phase 2
0.7724 Intermediate Similarity NPD74 Approved
0.7724 Intermediate Similarity NPD9266 Approved
0.7721 Intermediate Similarity NPD2313 Discontinued
0.7692 Intermediate Similarity NPD2932 Approved
0.7687 Intermediate Similarity NPD2798 Approved
0.7643 Intermediate Similarity NPD3299 Clinical (unspecified phase)
0.7642 Intermediate Similarity NPD9263 Approved
0.7642 Intermediate Similarity NPD9267 Approved
0.7642 Intermediate Similarity NPD9264 Approved
0.7642 Intermediate Similarity NPD2342 Discontinued
0.7626 Intermediate Similarity NPD1607 Approved
0.7609 Intermediate Similarity NPD1240 Approved
0.7589 Intermediate Similarity NPD2935 Discontinued
0.7535 Intermediate Similarity NPD2344 Approved
0.7519 Intermediate Similarity NPD9493 Approved
0.7518 Intermediate Similarity NPD2799 Discontinued
0.75 Intermediate Similarity NPD5951 Approved
0.75 Intermediate Similarity NPD3750 Approved
0.7484 Intermediate Similarity NPD6232 Discontinued
0.7483 Intermediate Similarity NPD1549 Phase 2
0.7481 Intermediate Similarity NPD1203 Approved
0.7452 Intermediate Similarity NPD7473 Discontinued
0.7444 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7413 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7413 Intermediate Similarity NPD1471 Phase 3
0.7413 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD3023 Approved
0.7368 Intermediate Similarity NPD3026 Approved
0.7368 Intermediate Similarity NPD7819 Suspended
0.7364 Intermediate Similarity NPD9281 Approved
0.7361 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7348 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7348 Intermediate Similarity NPD3024 Approved
0.7348 Intermediate Similarity NPD3025 Approved
0.7347 Intermediate Similarity NPD1511 Approved
0.7343 Intermediate Similarity NPD1551 Phase 2
0.7338 Intermediate Similarity NPD3749 Approved
0.7329 Intermediate Similarity NPD2309 Approved
0.7317 Intermediate Similarity NPD9261 Approved
0.7297 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD7003 Approved
0.726 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7259 Intermediate Similarity NPD4878 Approved
0.7258 Intermediate Similarity NPD1237 Approved
0.7248 Intermediate Similarity NPD1512 Approved
0.7219 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD7635 Approved
0.7197 Intermediate Similarity NPD6959 Discontinued
0.7192 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD288 Approved
0.7171 Intermediate Similarity NPD4380 Phase 2
0.7164 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD1283 Approved
0.7153 Intermediate Similarity NPD3748 Approved
0.7153 Intermediate Similarity NPD1876 Approved
0.7143 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD8312 Approved
0.7134 Intermediate Similarity NPD8313 Approved
0.7132 Intermediate Similarity NPD9717 Approved
0.7107 Intermediate Similarity NPD844 Approved
0.7097 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD1932 Approved
0.7092 Intermediate Similarity NPD411 Approved
0.709 Intermediate Similarity NPD1651 Approved
0.7078 Intermediate Similarity NPD1934 Approved
0.7067 Intermediate Similarity NPD2533 Approved
0.7067 Intermediate Similarity NPD2532 Approved
0.7067 Intermediate Similarity NPD2534 Approved
0.7063 Intermediate Similarity NPD447 Suspended
0.7051 Intermediate Similarity NPD7768 Phase 2
0.7042 Intermediate Similarity NPD6663 Approved
0.704 Intermediate Similarity NPD1930 Approved
0.704 Intermediate Similarity NPD1929 Approved
0.704 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD4308 Phase 3
0.7032 Intermediate Similarity NPD2801 Approved
0.7027 Intermediate Similarity NPD8166 Discontinued
0.7016 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD9545 Approved
0.7013 Intermediate Similarity NPD7411 Suspended
0.7007 Intermediate Similarity NPD9269 Phase 2
0.7007 Intermediate Similarity NPD1608 Approved
0.7006 Intermediate Similarity NPD8150 Discontinued
0.7 Intermediate Similarity NPD5736 Approved
0.7 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.6986 Remote Similarity NPD2796 Approved
0.6977 Remote Similarity NPD4750 Phase 3
0.6963 Remote Similarity NPD9268 Approved
0.6943 Remote Similarity NPD3882 Suspended
0.6941 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6939 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6935 Remote Similarity NPD3020 Approved
0.6934 Remote Similarity NPD1281 Approved
0.6923 Remote Similarity NPD520 Approved
0.6923 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6913 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6912 Remote Similarity NPD2286 Discontinued
0.6909 Remote Similarity NPD5029 Approved
0.6909 Remote Similarity NPD5027 Approved
0.6909 Remote Similarity NPD5031 Approved
0.6908 Remote Similarity NPD6273 Approved
0.6901 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6899 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6899 Remote Similarity NPD7075 Discontinued
0.6889 Remote Similarity NPD3091 Approved
0.6884 Remote Similarity NPD3972 Approved
0.6883 Remote Similarity NPD7458 Discontinued
0.688 Remote Similarity NPD1242 Phase 1
0.6879 Remote Similarity NPD5402 Approved
0.6871 Remote Similarity NPD6100 Approved
0.6871 Remote Similarity NPD6099 Approved
0.6861 Remote Similarity NPD4879 Approved
0.6857 Remote Similarity NPD2797 Approved
0.6853 Remote Similarity NPD3268 Approved
0.6852 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6846 Remote Similarity NPD2800 Approved
0.6846 Remote Similarity NPD3021 Approved
0.6846 Remote Similarity NPD3022 Approved
0.6842 Remote Similarity NPD497 Approved
0.6835 Remote Similarity NPD1755 Approved
0.6831 Remote Similarity NPD6832 Phase 2
0.6829 Remote Similarity NPD2859 Approved
0.6829 Remote Similarity NPD2860 Approved
0.6828 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6815 Remote Similarity NPD1465 Phase 2
0.6815 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6812 Remote Similarity NPD3092 Approved
0.6803 Remote Similarity NPD1202 Approved
0.6803 Remote Similarity NPD845 Approved
0.68 Remote Similarity NPD4628 Phase 3
0.6792 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6788 Remote Similarity NPD4626 Approved
0.6788 Remote Similarity NPD4059 Approved
0.6788 Remote Similarity NPD17 Approved
0.6783 Remote Similarity NPD7008 Discontinued
0.6783 Remote Similarity NPD4625 Phase 3
0.6772 Remote Similarity NPD2296 Approved
0.6772 Remote Similarity NPD8438 Clinical (unspecified phase)
0.6769 Remote Similarity NPD2329 Discontinued
0.6768 Remote Similarity NPD7177 Discontinued
0.6768 Remote Similarity NPD3818 Discontinued
0.6767 Remote Similarity NPD495 Approved
0.6767 Remote Similarity NPD498 Approved
0.6767 Remote Similarity NPD496 Approved
0.6766 Remote Similarity NPD36 Approved
0.6766 Remote Similarity NPD4955 Approved
0.6766 Remote Similarity NPD5028 Approved
0.6766 Remote Similarity NPD4954 Approved
0.6766 Remote Similarity NPD5026 Approved
0.6766 Remote Similarity NPD5034 Approved
0.6763 Remote Similarity NPD6534 Approved
0.6763 Remote Similarity NPD6535 Approved
0.6759 Remote Similarity NPD4307 Phase 2
0.6753 Remote Similarity NPD5403 Approved
0.6752 Remote Similarity NPD6844 Discontinued
0.6748 Remote Similarity NPD2934 Approved
0.6748 Remote Similarity NPD2933 Approved
0.6748 Remote Similarity NPD6166 Phase 2
0.6748 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6748 Remote Similarity NPD688 Clinical (unspecified phase)
0.6748 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6738 Remote Similarity NPD3094 Phase 2
0.6738 Remote Similarity NPD4339 Clinical (unspecified phase)
0.6732 Remote Similarity NPD5401 Approved
0.6732 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6731 Remote Similarity NPD6599 Discontinued
0.673 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6727 Remote Similarity NPD5844 Phase 1
0.6727 Remote Similarity NPD6020 Phase 2
0.6719 Remote Similarity NPD164 Approved
0.6715 Remote Similarity NPD4093 Discontinued
0.6714 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6712 Remote Similarity NPD230 Phase 1
0.6711 Remote Similarity NPD6884 Clinical (unspecified phase)
0.6708 Remote Similarity NPD5494 Approved
0.6707 Remote Similarity NPD5030 Phase 2
0.6707 Remote Similarity NPD6559 Discontinued
0.6706 Remote Similarity NPD5037 Approved
0.6706 Remote Similarity NPD5038 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