Structure

Physi-Chem Properties

Molecular Weight:  150.07
Volume:  162.698
LogP:  2.078
LogD:  1.834
LogS:  -2.093
# Rotatable Bonds:  2
TPSA:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  2

MedChem Properties

QED Drug-Likeness Score:  0.451
Synthetic Accessibility Score:  1.385
Fsp3:  0.222
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.419
MDCK Permeability:  2.798409877868835e-05
Pgp-inhibitor:  0.001
Pgp-substrate:  0.001
Human Intestinal Absorption (HIA):  0.004
20% Bioavailability (F20%):  0.055
30% Bioavailability (F30%):  0.069

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.99
Plasma Protein Binding (PPB):  68.58556365966797%
Volume Distribution (VD):  0.537
Pgp-substrate:  48.953914642333984%

ADMET: Metabolism

CYP1A2-inhibitor:  0.922
CYP1A2-substrate:  0.505
CYP2C19-inhibitor:  0.74
CYP2C19-substrate:  0.697
CYP2C9-inhibitor:  0.237
CYP2C9-substrate:  0.818
CYP2D6-inhibitor:  0.009
CYP2D6-substrate:  0.634
CYP3A4-inhibitor:  0.036
CYP3A4-substrate:  0.338

ADMET: Excretion

Clearance (CL):  4.599
Half-life (T1/2):  0.779

ADMET: Toxicity

hERG Blockers:  0.018
Human Hepatotoxicity (H-HT):  0.022
Drug-inuced Liver Injury (DILI):  0.404
AMES Toxicity:  0.071
Rat Oral Acute Toxicity:  0.03
Maximum Recommended Daily Dose:  0.048
Skin Sensitization:  0.913
Carcinogencity:  0.805
Eye Corrosion:  0.859
Eye Irritation:  0.991
Respiratory Toxicity:  0.152

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

  Natural Product: NPC107091

Natural Product ID:  NPC107091
Common Name*:   Pinitol
IUPAC Name:   n.a.
Synonyms:   Cathrtomannitol; D-Pinitol; Pinitol
Standard InCHIKey:  DSCFFEYYQKSRSV-KLJZZCKASA-N
Standard InCHI:  InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1
SMILES:  CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O)O)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL493737
PubChem CID:   NA
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000129] Alcohols and polyols
          • [CHEMONTID:0001661] Secondary alcohols
            • [CHEMONTID:0002647] Cyclohexanols

*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
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. DOI[10.1007/s11746-997-0093-1]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. Wrocław, Poland 2004–2005 DOI[10.1016/J.FOODCHEM.2006.08.014]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2005.08.001]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. retail stores, supermarkets and market stalls in Forssa and in the Helsinki area 2003–2005 DOI[10.1016/j.jfca.2006.05.007]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. DOI[10.1021/jf950732o]
NPO19934 Genista ephedroides Species Fabaceae Eukaryota n.a. n.a. n.a. DOI[10.1021/np980112s]
NPO24066 0cardia brasiliensis Species 0cardiaceae Bacteria n.a. n.a. n.a. PMID[10092191]
NPO24066 0cardia brasiliensis Species 0cardiaceae Bacteria n.a. n.a. n.a. PMID[10724012]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[10775096]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota seeds Mengha, Yunnan Province, China 1991-Aug PMID[11277741]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota seeds n.a. n.a. PMID[11325233]
NPO20805 Albizia subdimidiata Species Fabaceae Eukaryota n.a. Suriname rainforest n.a. PMID[11325245]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota Seeds n.a. n.a. PMID[11430002]
NPO28843 Astragalus zahlbruckneri Species Fabaceae Eukaryota Roots n.a. n.a. PMID[11575952]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota bud covers n.a. n.a. PMID[11975520]
NPO24786 Eunicea pinta Species Plexauridae Eukaryota n.a. n.a. n.a. PMID[12350138]
NPO1145 Coussarea paniculata Species Rubiaceae Eukaryota twigs n.a. n.a. PMID[12662105]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota n.a. root n.a. PMID[12662107]
NPO3261 Aplysina archeri Species Aplysinidae Eukaryota n.a. n.a. n.a. PMID[1324982]
NPO6457 Pinus strobus Species Pinaceae Eukaryota n.a. heartwood n.a. PMID[13465274]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[15286289]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. n.a. n.a. PMID[1536925]
NPO22193 Ophioglossum petiolatum Species Ophioglossaceae Eukaryota n.a. whole plant n.a. PMID[15787440]
NPO24066 0cardia brasiliensis Species 0cardiaceae Bacteria n.a. n.a. n.a. PMID[15787462]
NPO14054 Penicillium janczewskii Species Aspergillaceae Eukaryota n.a. n.a. n.a. PMID[16180822]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. root n.a. PMID[1622242]
NPO5870 Xenia florida Species n.a. n.a. n.a. n.a. n.a. PMID[16643051]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[16659156]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[16668466]
NPO28797 Hypoxylon carneum Species Xylariaceae Eukaryota n.a. n.a. n.a. PMID[16933875]
NPO12386 Russula japonica Species Russulaceae Eukaryota fruiting body n.a. n.a. PMID[16989517]
NPO422 Euphorbia cornigera Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[17512094]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO422 Euphorbia cornigera Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[19376614]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. seed n.a. PMID[20947202]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[20963508]
NPO26559 Glycine soja Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[21545185]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[22537213]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. seed n.a. PMID[24225786]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[24253552]
NPO7635 Glycine max Species Fabaceae Eukaryota Seeds Tekirdag, Turkey PMID[24499198]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[25053043]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[25070365]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. seed n.a. PMID[25369450]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[25369450]
NPO2697 Monodora tenuifolia Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[3509958]
NPO20045 Burkholderia cepacia Species Burkholderiaceae Bacteria n.a. n.a. n.a. PMID[3839140]
NPO20045 Burkholderia cepacia Species Burkholderiaceae Bacteria n.a. n.a. n.a. PMID[7684040]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[8987503]
NPO22492 Zanha africana Species Sapindaceae Eukaryota n.a. n.a. n.a. PMID[9051916]
NPO24066 0cardia brasiliensis Species 0cardiaceae Bacteria n.a. n.a. n.a. PMID[9066761]
NPO24066 0cardia brasiliensis Species 0cardiaceae Bacteria n.a. n.a. n.a. PMID[9249977]
NPO22492 Zanha africana Species Sapindaceae Eukaryota root bark n.a. n.a. PMID[9392883]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[9461664]
NPO24066 0cardia brasiliensis Species 0cardiaceae Bacteria n.a. n.a. n.a. PMID[9510911]
NPO5870 Xenia florida Species n.a. n.a. n.a. n.a. n.a. PMID[9868153]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Wax n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Oil n.a. n.a. Database[FooDB]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Pericarp n.a. n.a. Database[FooDB]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Cotyledon n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Sprout Seedling n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Sprout Seedling n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Hypocotyl n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Testa n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Tissue Culture n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2469 Erythrophleum couminga Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14379 Onobrychis viciifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4564 Anguilla japonica Species Anguillidae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25033 Pyrola calliantha Species Ericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25414 Solanum berthaultii Species Solanaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14274 Rhododendron mucronatum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22971 Ophiopogon planiscapus Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7731 Lactuca serriola Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. seed n.a. Database[MetaboLights]
NPO7635 Glycine max Species Fabaceae Eukaryota Seeds n.a. Database[Phenol-Explorer]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Seeds n.a. Database[Phenol-Explorer]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25033 Pyrola calliantha Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2408 Millettia laurentii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22971 Ophiopogon planiscapus Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22687 Rheum qinlingense Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4564 Anguilla japonica Species Anguillidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25414 Solanum berthaultii Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14379 Onobrychis viciifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14274 Rhododendron mucronatum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24089 Alcea rosea Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7731 Lactuca serriola Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4027 Baccharoides anthelmintica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2469 Erythrophleum couminga Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14274 Rhododendron mucronatum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25033 Pyrola calliantha Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2469 Erythrophleum couminga Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24089 Alcea rosea Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8058 Pluchea odorata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5380 Eucalyptus australiana Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7007 Eucalyptus jenseni Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7760 Macrolepiota neomastoidea Species Agaricaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12557 Strychnos tricalysioides Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2046 Cathormion altissimum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25563 Axinella cannabina Species Axinellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7329 Ligularia pleurocaulis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24984 Hydrocotyle leucocephala Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11747 Ocimum tenuiflorum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12035 Rhododendron ungerni Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20045 Burkholderia cepacia Species Burkholderiaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO5261 Sideroxylon cubense Species Sapotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24554 Hymenocallis speciosa Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2697 Monodora tenuifolia Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO206 Ormosia nobilis Species Limoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14274 Rhododendron mucronatum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25233 Crocodylus niloticus Species Crocodylidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2250 Hylocomium splendens Species Hylocomiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6457 Pinus strobus Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22687 Rheum qinlingense Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2469 Erythrophleum couminga Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1242 Balanops australiana Species Balanopaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20585 Urochloa decumbens Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13192 Chara ceratophylla Species Characeae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20805 Albizia subdimidiata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1398 Trichodesma incanum Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24203 Sphoeroides vermicularis Species Tetraodontidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13482 Nierembergia hippomanica Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24089 Alcea rosea Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16306 Curcuma caesia Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21871 Hapalosiphon delicatulus Species Hapalosiphonaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO25033 Pyrola calliantha Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4027 Baccharoides anthelmintica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO295 Kokoona reflexa Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25414 Solanum berthaultii Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23383 Nigritella suaveolens n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1145 Coussarea paniculata Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13683 Cosmos diversifolius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3261 Aplysina archeri Species Aplysinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18916 Passalora smilacis Species Mycosphaerellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10892 Xanthorrhoea resinosa Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7608 Phelline lucida Species Phellinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1390 Melolontha melolontha Species Scarabaeidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5975 Aspergillus carneus Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22492 Zanha africana Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4274 Alcyonium utinomii Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28843 Astragalus zahlbruckneri Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3554 Aonidiella aurantii Species Diaspididae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25760 Aspergillus striatus Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12207 Lagochilus leiacanthus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16013 Inga velutina Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12386 Russula japonica Species Russulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14075 Streptomyces viridogenes Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO18993 Araiostegiella perdurans Species Davalliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19307 Coniophora puteana Species Coniophoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3008 Pauridiantha callicarpoides Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14054 Penicillium janczewskii Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11046 Ocimum pilosum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5584 Aldisa sanguinea Species Dorididae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2408 Millettia laurentii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15487 Gymnopus confluens Species Omphalotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10594 Centaurea solstitialis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2993 0totodarus sloanii Species Ommastrephidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO528 Dorycnium hirsutum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14379 Onobrychis viciifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4949 Salvia yosgadensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3408 Viguiera decurrens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6231 Cortinarius odoratus Species Cortinariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8825 Stizolophus coronopifolius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24786 Eunicea pinta Species Plexauridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10928 Xenia obscuronata Species Xeniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3743 Sideritis brevibracteata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24066 0cardia brasiliensis Species 0cardiaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO7731 Lactuca serriola Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5870 Xenia florida Species n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO9342 Solenopsis punctaticeps Species Campanulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO422 Euphorbia cornigera Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3059 Erythrina pallida Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7449 Eleutherobia albiflora Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22971 Ophiopogon planiscapus Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1489 Pseudoplexaura flagellosa Species Plexauridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28797 Hypoxylon carneum Species Xylariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3956 Maesa ramentacea Species Primulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21370 Abies amabilis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19751 Jacmaia incana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4564 Anguilla japonica Species Anguillidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO849 Euonymus tingens Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO153 Phyllopsora furfuracea Species Ramalinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22193 Ophioglossum petiolatum Species Ophioglossaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12726 Piptostigma fugax Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19934 Genista ephedroides Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26559 Glycine soja Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7606 Salacia lehmbachii Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO875 Cryptocarya oblata Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24637 Oyedaea verbesinoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25289 Lonchocarpus salvadorensis 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
NPO27416 NPC107091 Other (raw) Fruit 6250 5000 7500 mg/100g Database [DUKE]
NPO7635 NPC107091 Raw Leaf 1000 1000 1000 mg/100g Database [DUKE]
NPO7635 NPC107091 Raw Seed 249 200 298 mg/100g Database [DUKE]
NPO11043 NPC107091 Raw Seed 50 50 50 mg/100g Database [DUKE]

☑ 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
NPT270 Individual Protein Nitric oxide synthase, inducible Mus musculus IC50 > 50000.0 nM PMID[469413]
NPT2586 Individual Protein Phospholipase A2, acidic Naja naja IC50 = 1920000.0 nM PMID[469414]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 30.03 % PMID[469412]
NPT2 Others Unspecified Inhibition = 16.5 % PMID[469413]
NPT992 Organism Entamoeba histolytica Entamoeba histolytica IC50 = 16.59 ug.mL-1 PMID[469416]
NPT4924 Organism Haemonchus contortus Haemonchus contortus IC50 = 22660000.0 nM PMID[469417]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 31.49 % PMID[469418]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.09 % PMID[469419]

☑ 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 NPC107091 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
1.0 High Similarity NPC207656
0.9091 High Similarity NPC88638
0.9024 High Similarity NPC88278
0.9024 High Similarity NPC227707
0.9024 High Similarity NPC99573
0.9024 High Similarity NPC111882
0.9024 High Similarity NPC102981
0.814 Intermediate Similarity NPC266553
0.7872 Intermediate Similarity NPC314613
0.7805 Intermediate Similarity NPC293908
0.7805 Intermediate Similarity NPC66052
0.7805 Intermediate Similarity NPC192065
0.7805 Intermediate Similarity NPC86412
0.7805 Intermediate Similarity NPC325034
0.7708 Intermediate Similarity NPC14144
0.7609 Intermediate Similarity NPC70756
0.7609 Intermediate Similarity NPC320240
0.7551 Intermediate Similarity NPC61270
0.7551 Intermediate Similarity NPC299781
0.7551 Intermediate Similarity NPC42503
0.7551 Intermediate Similarity NPC325822
0.7551 Intermediate Similarity NPC157193
0.7551 Intermediate Similarity NPC282143
0.75 Intermediate Similarity NPC230789
0.75 Intermediate Similarity NPC277475
0.75 Intermediate Similarity NPC252918
0.75 Intermediate Similarity NPC321087
0.7292 Intermediate Similarity NPC255377
0.7292 Intermediate Similarity NPC69445
0.7292 Intermediate Similarity NPC73906
0.7292 Intermediate Similarity NPC21209
0.7292 Intermediate Similarity NPC289758
0.7292 Intermediate Similarity NPC199857
0.7292 Intermediate Similarity NPC176017
0.7292 Intermediate Similarity NPC165846
0.7292 Intermediate Similarity NPC92246
0.7292 Intermediate Similarity NPC285364
0.7273 Intermediate Similarity NPC182903
0.7273 Intermediate Similarity NPC476209
0.7255 Intermediate Similarity NPC233726
0.7255 Intermediate Similarity NPC124963
0.7255 Intermediate Similarity NPC23134
0.7234 Intermediate Similarity NPC29721
0.72 Intermediate Similarity NPC82512
0.7143 Intermediate Similarity NPC174485
0.7115 Intermediate Similarity NPC476149
0.7115 Intermediate Similarity NPC322803
0.7115 Intermediate Similarity NPC278465
0.7115 Intermediate Similarity NPC244869
0.7115 Intermediate Similarity NPC300235
0.7115 Intermediate Similarity NPC321102
0.7115 Intermediate Similarity NPC325153
0.7115 Intermediate Similarity NPC476136
0.7073 Intermediate Similarity NPC182541
0.7073 Intermediate Similarity NPC187058
0.7073 Intermediate Similarity NPC127074
0.7073 Intermediate Similarity NPC197207
0.7073 Intermediate Similarity NPC149070
0.7059 Intermediate Similarity NPC323574
0.6923 Remote Similarity NPC326533
0.6852 Remote Similarity NPC303727
0.6667 Remote Similarity NPC89145
0.6667 Remote Similarity NPC317182
0.6667 Remote Similarity NPC246558
0.6667 Remote Similarity NPC165198
0.6667 Remote Similarity NPC58629
0.6667 Remote Similarity NPC130683
0.6667 Remote Similarity NPC291502
0.6667 Remote Similarity NPC107914
0.6667 Remote Similarity NPC86191
0.6667 Remote Similarity NPC67660
0.6667 Remote Similarity NPC112363
0.6667 Remote Similarity NPC213159
0.6667 Remote Similarity NPC242073
0.6667 Remote Similarity NPC298699
0.6667 Remote Similarity NPC145112
0.6667 Remote Similarity NPC323361
0.6667 Remote Similarity NPC134252
0.6667 Remote Similarity NPC157514
0.6667 Remote Similarity NPC269166
0.6613 Remote Similarity NPC179823
0.6607 Remote Similarity NPC148424
0.6491 Remote Similarity NPC472025
0.6491 Remote Similarity NPC219040
0.64 Remote Similarity NPC62014
0.6379 Remote Similarity NPC320032
0.6379 Remote Similarity NPC322855
0.6364 Remote Similarity NPC227267
0.6364 Remote Similarity NPC317501
0.6364 Remote Similarity NPC314821
0.6364 Remote Similarity NPC317626
0.6346 Remote Similarity NPC318700
0.6346 Remote Similarity NPC188428
0.6341 Remote Similarity NPC33415
0.6341 Remote Similarity NPC325345
0.6341 Remote Similarity NPC301586
0.6327 Remote Similarity NPC320189
0.6296 Remote Similarity NPC329095
0.6271 Remote Similarity NPC143326
0.6182 Remote Similarity NPC320043
0.6182 Remote Similarity NPC103672
0.6167 Remote Similarity NPC477753
0.6167 Remote Similarity NPC477755
0.6167 Remote Similarity NPC477762
0.6167 Remote Similarity NPC477763
0.6167 Remote Similarity NPC477750
0.6167 Remote Similarity NPC472026
0.6167 Remote Similarity NPC477757
0.6167 Remote Similarity NPC155457
0.6119 Remote Similarity NPC477303
0.6119 Remote Similarity NPC477311
0.6102 Remote Similarity NPC290179
0.6102 Remote Similarity NPC34877
0.6102 Remote Similarity NPC317023
0.6098 Remote Similarity NPC320326
0.6061 Remote Similarity NPC321873
0.6038 Remote Similarity NPC247546
0.6038 Remote Similarity NPC172086
0.6029 Remote Similarity NPC477308
0.6029 Remote Similarity NPC477316
0.6029 Remote Similarity NPC477305
0.6029 Remote Similarity NPC477312
0.6029 Remote Similarity NPC477309
0.6029 Remote Similarity NPC477304
0.6029 Remote Similarity NPC477313
0.6029 Remote Similarity NPC477315
0.6029 Remote Similarity NPC470151
0.5968 Remote Similarity NPC277570
0.5968 Remote Similarity NPC325773
0.5942 Remote Similarity NPC477306
0.5932 Remote Similarity NPC220922
0.5932 Remote Similarity NPC322148
0.5873 Remote Similarity NPC13143
0.5873 Remote Similarity NPC31496
0.5873 Remote Similarity NPC294813
0.5873 Remote Similarity NPC94897
0.5854 Remote Similarity NPC560
0.5849 Remote Similarity NPC8597
0.5814 Remote Similarity NPC110884
0.5806 Remote Similarity NPC172622
0.5781 Remote Similarity NPC190418
0.5781 Remote Similarity NPC12040
0.5781 Remote Similarity NPC147292
0.5781 Remote Similarity NPC471761
0.5781 Remote Similarity NPC471760
0.5781 Remote Similarity NPC76881
0.5769 Remote Similarity NPC240994
0.5714 Remote Similarity NPC272307
0.5714 Remote Similarity NPC268243
0.5694 Remote Similarity NPC477314
0.5692 Remote Similarity NPC477752
0.5692 Remote Similarity NPC477764
0.5692 Remote Similarity NPC477756
0.5692 Remote Similarity NPC477751
0.569 Remote Similarity NPC289979
0.5686 Remote Similarity NPC259982
0.5686 Remote Similarity NPC313565
0.5686 Remote Similarity NPC228782
0.5667 Remote Similarity NPC293692
0.5625 Remote Similarity NPC476702
0.5625 Remote Similarity NPC6848
0.5614 Remote Similarity NPC277878
0.561 Remote Similarity NPC275462
0.561 Remote Similarity NPC140389
0.561 Remote Similarity NPC88887
0.561 Remote Similarity NPC213764
0.561 Remote Similarity NPC232554
0.5606 Remote Similarity NPC53879
0.5606 Remote Similarity NPC477754
0.5606 Remote Similarity NPC477758
0.5606 Remote Similarity NPC206601
0.5606 Remote Similarity NPC477759
0.5606 Remote Similarity NPC477761
0.5606 Remote Similarity NPC57788
0.5606 Remote Similarity NPC477760
0.56 Remote Similarity NPC152008

  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 NPC107091 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 NPD9218 Clinical (unspecified phase)
1.0 High Similarity NPD9219 Approved
0.9024 High Similarity NPD8995 Clinical (unspecified phase)
0.9024 High Similarity NPD8996 Phase 3
0.7805 Intermediate Similarity NPD9052 Approved
0.7805 Intermediate Similarity NPD9053 Approved
0.7805 Intermediate Similarity NPD9051 Approved
0.7778 Intermediate Similarity NPD8958 Phase 2
0.7551 Intermediate Similarity NPD9061 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD8957 Approved
0.7292 Intermediate Similarity NPD8993 Phase 1
0.7292 Intermediate Similarity NPD8998 Phase 2
0.7292 Intermediate Similarity NPD8994 Approved
0.7292 Intermediate Similarity NPD8997 Approved
0.7292 Intermediate Similarity NPD9000 Phase 3
0.7292 Intermediate Similarity NPD8999 Phase 3
0.7234 Intermediate Similarity NPD9006 Approved
0.7073 Intermediate Similarity NPD8814 Phase 3
0.7 Intermediate Similarity NPD8966 Approved
0.7 Intermediate Similarity NPD8965 Approved
0.6923 Remote Similarity NPD905 Approved
0.6923 Remote Similarity NPD904 Phase 3
0.6667 Remote Similarity NPD890 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9139 Approved
0.6667 Remote Similarity NPD893 Approved
0.6667 Remote Similarity NPD889 Approved
0.6667 Remote Similarity NPD892 Phase 3
0.6667 Remote Similarity NPD8788 Approved
0.6667 Remote Similarity NPD891 Phase 3
0.6667 Remote Similarity NPD888 Phase 3
0.6667 Remote Similarity NPD895 Approved
0.6667 Remote Similarity NPD887 Approved
0.6667 Remote Similarity NPD894 Approved
0.6481 Remote Similarity NPD2269 Approved
0.6364 Remote Similarity NPD9036 Phase 3
0.6364 Remote Similarity NPD9035 Clinical (unspecified phase)
0.6346 Remote Similarity NPD9065 Phase 3
0.6341 Remote Similarity NPD8988 Clinical (unspecified phase)
0.6341 Remote Similarity NPD8549 Clinical (unspecified phase)
0.6316 Remote Similarity NPD2267 Suspended
0.6308 Remote Similarity NPD7532 Clinical (unspecified phase)
0.6182 Remote Similarity NPD9050 Approved
0.6182 Remote Similarity NPD9049 Discontinued
0.617 Remote Similarity NPD8977 Phase 3
0.617 Remote Similarity NPD8976 Approved
0.6129 Remote Similarity NPD371 Approved
0.6038 Remote Similarity NPD9005 Phase 3
0.6038 Remote Similarity NPD9003 Clinical (unspecified phase)
0.6038 Remote Similarity NPD9004 Approved
0.6 Remote Similarity NPD8991 Phase 1
0.5932 Remote Similarity NPD8959 Approved
0.5902 Remote Similarity NPD6123 Approved
0.5714 Remote Similarity NPD9001 Clinical (unspecified phase)
0.5714 Remote Similarity NPD1400 Approved
0.5714 Remote Similarity NPD1399 Approved
0.5714 Remote Similarity NPD847 Phase 1
0.5714 Remote Similarity NPD9002 Approved
0.5625 Remote Similarity NPD1457 Discontinued
0.5614 Remote Similarity NPD9010 Approved
0.5614 Remote Similarity NPD9008 Approved
0.5614 Remote Similarity NPD9009 Approved
0.5614 Remote Similarity NPD65 Approved
0.5614 Remote Similarity NPD8960 Approved
0.5614 Remote Similarity NPD66 Approved
0.5614 Remote Similarity NPD9011 Approved
0.5614 Remote Similarity NPD64 Approved
0.5614 Remote Similarity NPD72 Approved
0.5614 Remote Similarity NPD9007 Approved
0.56 Remote Similarity NPD7536 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