Molecular Weight:   | 329.16 |
Volume:   | 341.85 |
LogP:   | 2.143 |
LogD:   | 2.936 |
LogS:   | -2.094 |
# Rotatable Bonds:   | 4 |
TPSA:   | 62.16 |
# H-Bond Aceptor:   | 5 |
# H-Bond Donor:   | 2 |
# Rings:   | 3 |
# Heavy Atoms:   | 5 |
QED Drug-Likeness Score:   | 0.903 |
Synthetic Accessibility Score:   | 2.806 |
Fsp3:   | 0.368 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.791 |
MDCK Permeability:   | 1.6850861356942914e-05 |
Pgp-inhibitor:   | 0.1 |
Pgp-substrate:   | 0.974 |
Human Intestinal Absorption (HIA):   | 0.009 |
20% Bioavailability (F20%):   | 0.922 |
30% Bioavailability (F30%):   | 0.194 |
Blood-Brain-Barrier Penetration (BBB):   | 0.938 |
Plasma Protein Binding (PPB):   | 68.02285766601562% |
Volume Distribution (VD):   | 1.824 |
Pgp-substrate:   | 18.55149269104004% |
CYP1A2-inhibitor:   | 0.393 |
CYP1A2-substrate:   | 0.965 |
CYP2C19-inhibitor:   | 0.178 |
CYP2C19-substrate:   | 0.903 |
CYP2C9-inhibitor:   | 0.038 |
CYP2C9-substrate:   | 0.766 |
CYP2D6-inhibitor:   | 0.454 |
CYP2D6-substrate:   | 0.936 |
CYP3A4-inhibitor:   | 0.07 |
CYP3A4-substrate:   | 0.914 |
Clearance (CL):   | 17.019 |
Half-life (T1/2):   | 0.85 |
hERG Blockers:   | 0.356 |
Human Hepatotoxicity (H-HT):   | 0.207 |
Drug-inuced Liver Injury (DILI):   | 0.418 |
AMES Toxicity:   | 0.153 |
Rat Oral Acute Toxicity:   | 0.557 |
Maximum Recommended Daily Dose:   | 0.951 |
Skin Sensitization:   | 0.922 |
Carcinogencity:   | 0.102 |
Eye Corrosion:   | 0.004 |
Eye Irritation:   | 0.017 |
Respiratory Toxicity:   | 0.897 |
Natural Product ID:   | NPC147390 |
Common Name*:   | (S)-Reticuline |
IUPAC Name:   | (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
Synonyms:   | (+)-Reticuline; (S)-Reticuline; L-(+)-Reticuline; Reticuline; S-Reticuline |
Standard InCHIKey:   | BHLYRWXGMIUIHG-HNNXBMFYSA-N |
Standard InCHI:   | InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1 |
SMILES:   | COc1ccc(cc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL235212 |
PubChem CID:   |
439653 |
Chemical Classification**:   |
|
*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.
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO27739 | Erythrina mildbraedii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/0031-9422(88)80746-5] |
NPO22391 | Tripterygium forrestii | Species | Celastraceae | Eukaryota | n.a. | root | n.a. | DOI[10.1016/0031-9422(92)80491-V] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/S0031-9422(00)94986-0] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | stem wood | n.a. | DOI[10.1021/np100247r] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | stem | n.a. | DOI[10.1021/np50053a043] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10395501] |
NPO25388 | Siliquariaspongia japonica | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[10425118] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10425140] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[11141125] |
NPO12170 | Solanum indicum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11575964] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12398544] |
NPO9646 | Crotalaria pallida | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12662101] |
NPO9646 | Crotalaria pallida | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15013012] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15019787] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[15568797] |
NPO27931 | Caulerpa taxifolia | Species | Caulerpaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16563751] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1659613] |
NPO27739 | Erythrina mildbraedii | Species | Fabaceae | Eukaryota | root bark | Buea, Southwest Province, Cameroon | 1997-JUL |
PMID[17125223] |
NPO10008 | Tinospora capillipes | Species | Menispermaceae | Eukaryota | n.a. | root | n.a. |
PMID[17340259] |
NPO6328 | Corydalis incisa | Species | Papaveraceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[17366734] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | flower | n.a. |
PMID[17679444] |
NPO20751 | Hypserpa nitida | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17723297] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | stem bark | n.a. | n.a. |
PMID[17918910] |
NPO4682 | Lindera aggregata | Species | Lauraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[17999353] |
NPO22825 | Pleurocybella porrigens | Species | Tricholomataceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18057752] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | stem | n.a. |
PMID[18175990] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18419154] |
NPO27646 | Cystoseira baccata | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18980381] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | Stems; Barks | n.a. | n.a. |
PMID[19086868] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19296389] |
NPO4682 | Lindera aggregata | Species | Lauraceae | Eukaryota | Roots; Tubers | n.a. | n.a. |
PMID[19639966] |
NPO25345 | Corydalis ternata | Species | Papaveraceae | Eukaryota | tubers | n.a. | n.a. |
PMID[20594848] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | stem | Taipei Botanical Garden, Taipei, Taiwan, China | 2006-MAR |
PMID[20828184] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21625478] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21910504] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | seed | n.a. |
PMID[22011319] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[22011319] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22029392] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[23132311] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | Barks | n.a. | n.a. |
PMID[2348205] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23517479] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | bark | n.a. |
PMID[23823874] |
NPO40947 | Uvaria valderramensis | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25372601] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[25499882] |
NPO6701 | Cinnamomum camphora | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25612070] |
NPO40696 | Cryptocarya infectoria Miq. | Strain | Lauraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27492195] |
NPO40486 | Cryptocarya densiflora BI. | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27492195] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28485933] |
NPO25734 | Tinospora sagittata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28836430] |
NPO22151 | Stephania pierrei | Species | Menispermaceae | Eukaryota | tubers | n.a. | n.a. |
PMID[8254346] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8277309] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8759160] |
NPO32610 | nectandra salicifolia | Species | Lauraceae | Eukaryota | trunk bark | lower montane rainforest in Costa Rica | n.a. |
PMID[8786363] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[8786370] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | bark | n.a. | n.a. |
PMID[9214729] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9584397] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9599260] |
NPO6701 | Cinnamomum camphora | Species | Lauraceae | Eukaryota | n.a. | stem | n.a. | Database[Article] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | Bark | n.a. | n.a. | Database[FooDB] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | Latex Exudate | n.a. | n.a. | Database[FooDB] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | Fruits | n.a. | Database[FooDB] | |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO6328 | Corydalis incisa | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29868 | Dicentra spectabilis | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27666 | Sophora tetraptera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27912 | Cocculus laurifolius | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10008 | Tinospora capillipes | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27803 | Cercidiphyllum japonicum | Species | Cercidiphyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13637 | Thalictrum foliolosum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6701 | Cinnamomum camphora | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9646 | Crotalaria pallida | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27912 | Cocculus laurifolius | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25734 | Tinospora sagittata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27803 | Cercidiphyllum japonicum | Species | Cercidiphyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27666 | Sophora tetraptera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6328 | Corydalis incisa | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10008 | Tinospora capillipes | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6701 | Cinnamomum camphora | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13637 | Thalictrum foliolosum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12170 | Solanum indicum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4682 | Lindera aggregata | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO6328 | Corydalis incisa | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO29868 | Dicentra spectabilis | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27803 | Cercidiphyllum japonicum | Species | Cercidiphyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO6701 | Cinnamomum camphora | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13637 | Thalictrum foliolosum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27666 | Sophora tetraptera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27912 | Cocculus laurifolius | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25345 | Corydalis ternata | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13346 | Lindera strichnifolia | Species | Tineidae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4682 | Lindera aggregata | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25734 | Tinospora sagittata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10008 | Tinospora capillipes | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO6701 | Cinnamomum camphora | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25388 | Siliquariaspongia japonica | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27666 | Sophora tetraptera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25734 | Tinospora sagittata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27976 | Astragalus wootoni | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25345 | Corydalis ternata | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27869 | Bombacopsis glabra | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12170 | Solanum indicum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27726 | Diplocarpon mali | Species | Dermateaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22151 | Stephania pierrei | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27931 | Caulerpa taxifolia | Species | Caulerpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19112 | Evolvulus nummularius | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26332 | Ramalina tumidula | Species | Ramalinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6328 | Corydalis incisa | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7312 | Aplidium multiplicatum | Species | Polyclinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27522 | Gongronella urceolifera | Species | Cunninghamellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27703 | Eclipta erecta | Species | Cerambycidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27646 | Cystoseira baccata | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17204 | Helminthosporium avenae | Species | Massarinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27803 | Cercidiphyllum japonicum | Species | Cercidiphyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17482 | Menispermum dahuricum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27838 | Rebutia marsoneri | Species | Cactaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10008 | Tinospora capillipes | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20366 | Fontinalis antipyretica | Species | Fontinalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10176 | Chrozophora prostrata | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13637 | Thalictrum foliolosum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20751 | Hypserpa nitida | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27739 | Erythrina mildbraedii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9646 | Crotalaria pallida | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2466 | Aloe microstigma | Species | Asphodelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4682 | Lindera aggregata | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20818 | Lactarius subumbonatus | Species | Russulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27468 | Rhizopogon roseolus | Species | Rhizopogonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27912 | Cocculus laurifolius | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18354 | Meiothermus ruber | Species | Thermaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22391 | Tripterygium forrestii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22825 | Pleurocybella porrigens | Species | Tricholomataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27216 | Oreodaphne porosa | n.a. | n.a. | n.a. | 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].
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].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | > | 30000.0 | nM | PMID[507406] |
NPT146 | Cell Line | SK-OV-3 | Homo sapiens | IC50 | > | 30000.0 | nM | PMID[507406] |
NPT147 | Cell Line | SK-MEL-2 | Homo sapiens | IC50 | > | 30000.0 | nM | PMID[507406] |
NPT148 | Cell Line | HCT-15 | Homo sapiens | IC50 | = | 29440.0 | nM | PMID[507406] |
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Inhibition | = | 57.2 | % | PMID[507407] |
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Inhibition | = | 52.96 | % | PMID[507409] |
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | IC50 | = | 301010.0 | nM | PMID[507409] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | CC50 | = | 1909000.0 | nM | PMID[507401] |
NPT963 | Organism | Hepatitis B virus | Hepatitis B virus | IC50 | = | 2143000.0 | nM | PMID[507401] |
NPT963 | Organism | Hepatitis B virus | Hepatitis B virus | IC50 | > | 2994000.0 | nM | PMID[507401] |
NPT2 | Others | Unspecified | Ratio CC50/IC50 | < | 1.0 | n.a. | PMID[507401] | |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 5.8 | ug.mL-1 | PMID[507402] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 3.65 | ug.mL-1 | PMID[507402] |
NPT20967 | CELL-LINE | Platelet | n.a. | Activity | = | 58.7 | % | PMID[507403] |
NPT20967 | CELL-LINE | Platelet | n.a. | Activity | = | 39.2 | % | PMID[507403] |
NPT20967 | CELL-LINE | Platelet | n.a. | Activity | = | 84.2 | % | PMID[507403] |
NPT20967 | CELL-LINE | Platelet | n.a. | Activity | = | 85.9 | % | PMID[507403] |
NPT177 | Tissue | Aorta | Rattus norvegicus | Activity | = | 109.3 | % | PMID[507403] |
NPT177 | Tissue | Aorta | Rattus norvegicus | Activity | = | 100.0 | % | PMID[507403] |
NPT177 | Tissue | Aorta | Rattus norvegicus | Activity | = | 110.5 | % | PMID[507403] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | ED50 | = | 4050.0 | ng/ml | PMID[507404] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | ED50 | = | 4470.0 | ng/ml | PMID[507404] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 23.7 | min | PMID[507405] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 56.2 | min | PMID[507405] |
NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | Activity | = | 0.36 | degrees C | PMID[507405] |
NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | Activity | = | 0.69 | degrees C | PMID[507405] |
NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | Activity | = | 1.1 | degrees C | PMID[507405] |
NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | Activity | = | 7.8 | s | PMID[507405] |
NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | Activity | = | 11.9 | s | PMID[507405] |
NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | Activity | = | 60.0 | % | PMID[507405] |
NPT32 | Organism | Mus musculus | Mus musculus | LD50 | = | 56.0 | mg.kg-1 | PMID[507405] |
NPT790 | Organism | Mycobacterium tuberculosis H37Rv | Mycobacterium tuberculosis H37Rv | MIC | = | 32.0 | ug.mL-1 | PMID[507408] |
NPT67 | Individual Protein | Cholinesterase | Equus caballus | Inhibition | = | 84.07 | % | PMID[507409] |
NPT67 | Individual Protein | Cholinesterase | Equus caballus | IC50 | = | 65040.0 | nM | PMID[507409] |
NPT2 | Others | Unspecified | Ratio IC50 | = | 0.22 | n.a. | PMID[507409] | |
NPT2 | Others | Unspecified | Ratio IC50 | = | 4.63 | n.a. | PMID[507409] |
☑ 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.
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 NPC147390 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 | NPC428 |
1.0 | High Similarity | NPC24233 |
1.0 | High Similarity | NPC135538 |
1.0 | High Similarity | NPC476571 |
1.0 | High Similarity | NPC246587 |
0.9928 | High Similarity | NPC321505 |
0.9928 | High Similarity | NPC191376 |
0.9928 | High Similarity | NPC179825 |
0.9784 | High Similarity | NPC185838 |
0.9718 | High Similarity | NPC151895 |
0.9718 | High Similarity | NPC97221 |
0.9718 | High Similarity | NPC88249 |
0.9718 | High Similarity | NPC220858 |
0.9718 | High Similarity | NPC192768 |
0.9648 | High Similarity | NPC477565 |
0.9648 | High Similarity | NPC103379 |
0.9586 | High Similarity | NPC276588 |
0.9586 | High Similarity | NPC2413 |
0.9586 | High Similarity | NPC249797 |
0.9586 | High Similarity | NPC5238 |
0.9586 | High Similarity | NPC39701 |
0.9586 | High Similarity | NPC204828 |
0.9586 | High Similarity | NPC295691 |
0.9586 | High Similarity | NPC207757 |
0.9586 | High Similarity | NPC110416 |
0.9586 | High Similarity | NPC54379 |
0.9586 | High Similarity | NPC278799 |
0.9586 | High Similarity | NPC469817 |
0.9586 | High Similarity | NPC172765 |
0.9586 | High Similarity | NPC127674 |
0.9586 | High Similarity | NPC184026 |
0.9586 | High Similarity | NPC193949 |
0.9586 | High Similarity | NPC189266 |
0.9514 | High Similarity | NPC76213 |
0.9514 | High Similarity | NPC277669 |
0.9507 | High Similarity | NPC476151 |
0.9496 | High Similarity | NPC474915 |
0.9496 | High Similarity | NPC213206 |
0.9496 | High Similarity | NPC328750 |
0.9496 | High Similarity | NPC188163 |
0.9424 | High Similarity | NPC314682 |
0.9375 | High Similarity | NPC60538 |
0.9375 | High Similarity | NPC207824 |
0.9262 | High Similarity | NPC111485 |
0.9252 | High Similarity | NPC2295 |
0.9252 | High Similarity | NPC477564 |
0.9225 | High Similarity | NPC136860 |
0.9225 | High Similarity | NPC128019 |
0.9225 | High Similarity | NPC476567 |
0.9209 | High Similarity | NPC301050 |
0.9209 | High Similarity | NPC131204 |
0.92 | High Similarity | NPC166014 |
0.92 | High Similarity | NPC27410 |
0.9184 | High Similarity | NPC82285 |
0.9184 | High Similarity | NPC133011 |
0.9145 | High Similarity | NPC238530 |
0.9145 | High Similarity | NPC232514 |
0.9145 | High Similarity | NPC276944 |
0.9128 | High Similarity | NPC147091 |
0.9103 | High Similarity | NPC16107 |
0.9103 | High Similarity | NPC210437 |
0.9103 | High Similarity | NPC51957 |
0.9103 | High Similarity | NPC106295 |
0.9103 | High Similarity | NPC476144 |
0.9085 | High Similarity | NPC42549 |
0.9085 | High Similarity | NPC317272 |
0.9085 | High Similarity | NPC256012 |
0.9085 | High Similarity | NPC240841 |
0.9085 | High Similarity | NPC268503 |
0.9085 | High Similarity | NPC250846 |
0.9085 | High Similarity | NPC264850 |
0.9085 | High Similarity | NPC13916 |
0.9079 | High Similarity | NPC324144 |
0.9054 | High Similarity | NPC37272 |
0.9041 | High Similarity | NPC7467 |
0.9041 | High Similarity | NPC475959 |
0.9028 | High Similarity | NPC294249 |
0.9026 | High Similarity | NPC145832 |
0.9026 | High Similarity | NPC474931 |
0.9026 | High Similarity | NPC81218 |
0.9026 | High Similarity | NPC158376 |
0.9026 | High Similarity | NPC306555 |
0.9026 | High Similarity | NPC117188 |
0.9026 | High Similarity | NPC205421 |
0.9026 | High Similarity | NPC12053 |
0.902 | High Similarity | NPC136508 |
0.902 | High Similarity | NPC13504 |
0.902 | High Similarity | NPC24465 |
0.902 | High Similarity | NPC196447 |
0.902 | High Similarity | NPC4138 |
0.902 | High Similarity | NPC284183 |
0.902 | High Similarity | NPC306843 |
0.902 | High Similarity | NPC96603 |
0.902 | High Similarity | NPC253043 |
0.902 | High Similarity | NPC78222 |
0.902 | High Similarity | NPC212794 |
0.902 | High Similarity | NPC121275 |
0.902 | High Similarity | NPC477563 |
0.9 | High Similarity | NPC186063 |
0.8968 | High Similarity | NPC83198 |
0.8968 | High Similarity | NPC204908 |
0.8947 | High Similarity | NPC205167 |
0.8919 | High Similarity | NPC274026 |
0.8903 | High Similarity | NPC210140 |
0.8889 | High Similarity | NPC60186 |
0.8846 | High Similarity | NPC66573 |
0.8839 | High Similarity | NPC476573 |
0.8839 | High Similarity | NPC81247 |
0.8839 | High Similarity | NPC35627 |
0.8831 | High Similarity | NPC1229 |
0.8824 | High Similarity | NPC249274 |
0.8816 | High Similarity | NPC475326 |
0.88 | High Similarity | NPC26601 |
0.8797 | High Similarity | NPC152680 |
0.8797 | High Similarity | NPC232386 |
0.8797 | High Similarity | NPC190783 |
0.879 | High Similarity | NPC109925 |
0.8777 | High Similarity | NPC160193 |
0.8774 | High Similarity | NPC134858 |
0.875 | High Similarity | NPC323123 |
0.8734 | High Similarity | NPC239775 |
0.8734 | High Similarity | NPC475215 |
0.8734 | High Similarity | NPC108434 |
0.8733 | High Similarity | NPC81733 |
0.8733 | High Similarity | NPC326316 |
0.8733 | High Similarity | NPC476568 |
0.871 | High Similarity | NPC233650 |
0.8707 | High Similarity | NPC130926 |
0.8684 | High Similarity | NPC216459 |
0.8684 | High Similarity | NPC41178 |
0.8684 | High Similarity | NPC138487 |
0.8681 | High Similarity | NPC170170 |
0.8681 | High Similarity | NPC219233 |
0.8681 | High Similarity | NPC211468 |
0.8679 | High Similarity | NPC477020 |
0.8679 | High Similarity | NPC192135 |
0.8679 | High Similarity | NPC66341 |
0.8675 | High Similarity | NPC210148 |
0.8675 | High Similarity | NPC233029 |
0.8671 | High Similarity | NPC26240 |
0.8671 | High Similarity | NPC69712 |
0.8671 | High Similarity | NPC477562 |
0.8671 | High Similarity | NPC168753 |
0.8671 | High Similarity | NPC118274 |
0.8662 | High Similarity | NPC298979 |
0.8636 | High Similarity | NPC59028 |
0.8636 | High Similarity | NPC92191 |
0.8634 | High Similarity | NPC320223 |
0.8634 | High Similarity | NPC114364 |
0.8633 | High Similarity | NPC172403 |
0.8627 | High Similarity | NPC25084 |
0.8627 | High Similarity | NPC146288 |
0.8627 | High Similarity | NPC247639 |
0.8625 | High Similarity | NPC199465 |
0.8625 | High Similarity | NPC128560 |
0.8625 | High Similarity | NPC229166 |
0.8611 | High Similarity | NPC253429 |
0.8611 | High Similarity | NPC193528 |
0.8608 | High Similarity | NPC470324 |
0.86 | High Similarity | NPC92541 |
0.86 | High Similarity | NPC219162 |
0.8581 | High Similarity | NPC226428 |
0.858 | High Similarity | NPC32154 |
0.8571 | High Similarity | NPC476572 |
0.8562 | High Similarity | NPC325871 |
0.8562 | High Similarity | NPC99659 |
0.8562 | High Similarity | NPC80129 |
0.8562 | High Similarity | NPC187022 |
0.8544 | High Similarity | NPC150879 |
0.8535 | High Similarity | NPC255607 |
0.8535 | High Similarity | NPC3375 |
0.8533 | High Similarity | NPC130941 |
0.8528 | High Similarity | NPC286119 |
0.8506 | High Similarity | NPC234392 |
0.8506 | High Similarity | NPC31311 |
0.8487 | Intermediate Similarity | NPC476579 |
0.8481 | Intermediate Similarity | NPC124657 |
0.8476 | Intermediate Similarity | NPC328155 |
0.8476 | Intermediate Similarity | NPC8836 |
0.8476 | Intermediate Similarity | NPC7715 |
0.8476 | Intermediate Similarity | NPC285931 |
0.8476 | Intermediate Similarity | NPC271013 |
0.8476 | Intermediate Similarity | NPC182052 |
0.8476 | Intermediate Similarity | NPC251735 |
0.8476 | Intermediate Similarity | NPC239824 |
0.8476 | Intermediate Similarity | NPC54654 |
0.8476 | Intermediate Similarity | NPC290582 |
0.8476 | Intermediate Similarity | NPC217748 |
0.8476 | Intermediate Similarity | NPC104196 |
0.8476 | Intermediate Similarity | NPC279228 |
0.8476 | Intermediate Similarity | NPC222661 |
0.8476 | Intermediate Similarity | NPC258657 |
0.8476 | Intermediate Similarity | NPC223690 |
0.8476 | Intermediate Similarity | NPC49075 |
0.8476 | Intermediate Similarity | NPC229373 |
0.8476 | Intermediate Similarity | NPC90998 |
0.8476 | Intermediate Similarity | NPC311973 |
0.8476 | Intermediate Similarity | NPC290005 |
0.8476 | Intermediate Similarity | NPC181796 |
0.8476 | Intermediate Similarity | NPC30779 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC147390 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 |
---|---|---|---|
0.9496 | High Similarity | NPD4664 | Clinical (unspecified phase) |
0.9103 | High Similarity | NPD4584 | Approved |
0.8961 | High Similarity | NPD4010 | Discontinued |
0.8733 | High Similarity | NPD4017 | Approved |
0.8639 | High Similarity | NPD5241 | Discontinued |
0.8618 | High Similarity | NPD4773 | Phase 2 |
0.8618 | High Similarity | NPD4772 | Phase 2 |
0.8608 | High Similarity | NPD2898 | Approved |
0.859 | High Similarity | NPD7201 | Clinical (unspecified phase) |
0.8562 | High Similarity | NPD7298 | Approved |
0.8477 | Intermediate Similarity | NPD3639 | Approved |
0.8477 | Intermediate Similarity | NPD6031 | Approved |
0.8477 | Intermediate Similarity | NPD3641 | Approved |
0.8477 | Intermediate Similarity | NPD6030 | Approved |
0.8477 | Intermediate Similarity | NPD3640 | Phase 3 |
0.8476 | Intermediate Similarity | NPD8054 | Approved |
0.8476 | Intermediate Similarity | NPD8053 | Approved |
0.8467 | Intermediate Similarity | NPD1754 | Clinical (unspecified phase) |
0.84 | Intermediate Similarity | NPD2421 | Approved |
0.84 | Intermediate Similarity | NPD2420 | Approved |
0.8387 | Intermediate Similarity | NPD6818 | Clinical (unspecified phase) |
0.8344 | Intermediate Similarity | NPD7831 | Phase 2 |
0.8344 | Intermediate Similarity | NPD7832 | Clinical (unspecified phase) |
0.8344 | Intermediate Similarity | NPD7833 | Phase 2 |
0.8333 | Intermediate Similarity | NPD3845 | Phase 1 |
0.8322 | Intermediate Similarity | NPD5718 | Phase 2 |
0.8264 | Intermediate Similarity | NPD2674 | Phase 3 |
0.8261 | Intermediate Similarity | NPD27 | Approved |
0.8261 | Intermediate Similarity | NPD2489 | Approved |
0.8252 | Intermediate Similarity | NPD2669 | Clinical (unspecified phase) |
0.8212 | Intermediate Similarity | NPD2422 | Clinical (unspecified phase) |
0.8176 | Intermediate Similarity | NPD1632 | Clinical (unspecified phase) |
0.8121 | Intermediate Similarity | NPD6297 | Approved |
0.8108 | Intermediate Similarity | NPD6029 | Clinical (unspecified phase) |
0.8108 | Intermediate Similarity | NPD6028 | Clinical (unspecified phase) |
0.8086 | Intermediate Similarity | NPD2970 | Approved |
0.8086 | Intermediate Similarity | NPD2969 | Approved |
0.8069 | Intermediate Similarity | NPD3144 | Approved |
0.8069 | Intermediate Similarity | NPD3145 | Approved |
0.8056 | Intermediate Similarity | NPD5752 | Clinical (unspecified phase) |
0.8049 | Intermediate Similarity | NPD8099 | Discontinued |
0.8049 | Intermediate Similarity | NPD8251 | Approved |
0.8049 | Intermediate Similarity | NPD8252 | Approved |
0.8041 | Intermediate Similarity | NPD6896 | Approved |
0.8041 | Intermediate Similarity | NPD6895 | Approved |
0.8025 | Intermediate Similarity | NPD6071 | Discontinued |
0.8025 | Intermediate Similarity | NPD3051 | Approved |
0.8013 | Intermediate Similarity | NPD5177 | Phase 3 |
0.8013 | Intermediate Similarity | NPD3060 | Approved |
0.8 | Intermediate Similarity | NPD8156 | Discontinued |
0.7988 | Intermediate Similarity | NPD5602 | Clinical (unspecified phase) |
0.7987 | Intermediate Similarity | NPD2563 | Approved |
0.7987 | Intermediate Similarity | NPD2560 | Approved |
0.7963 | Intermediate Similarity | NPD7802 | Discontinued |
0.7963 | Intermediate Similarity | NPD6107 | Approved |
0.7937 | Intermediate Similarity | NPD6788 | Approved |
0.7929 | Intermediate Similarity | NPD6853 | Approved |
0.7929 | Intermediate Similarity | NPD6851 | Approved |
0.7925 | Intermediate Similarity | NPD2978 | Approved |
0.7925 | Intermediate Similarity | NPD2977 | Approved |
0.7922 | Intermediate Similarity | NPD3124 | Discontinued |
0.7895 | Intermediate Similarity | NPD7906 | Approved |
0.787 | Intermediate Similarity | NPD7312 | Approved |
0.787 | Intermediate Similarity | NPD3534 | Clinical (unspecified phase) |
0.787 | Intermediate Similarity | NPD7313 | Approved |
0.787 | Intermediate Similarity | NPD7310 | Approved |
0.787 | Intermediate Similarity | NPD7311 | Approved |
0.7867 | Intermediate Similarity | NPD1753 | Discontinued |
0.7847 | Intermediate Similarity | NPD3053 | Approved |
0.7847 | Intermediate Similarity | NPD3055 | Approved |
0.7824 | Intermediate Similarity | NPD7309 | Approved |
0.7805 | Intermediate Similarity | NPD4166 | Phase 2 |
0.7792 | Intermediate Similarity | NPD5084 | Clinical (unspecified phase) |
0.7792 | Intermediate Similarity | NPD5307 | Clinical (unspecified phase) |
0.7785 | Intermediate Similarity | NPD7261 | Clinical (unspecified phase) |
0.7778 | Intermediate Similarity | NPD4162 | Approved |
0.7765 | Intermediate Similarity | NPD4577 | Approved |
0.7765 | Intermediate Similarity | NPD4578 | Approved |
0.7764 | Intermediate Similarity | NPD5977 | Approved |
0.7764 | Intermediate Similarity | NPD5978 | Approved |
0.7742 | Intermediate Similarity | NPD6783 | Clinical (unspecified phase) |
0.7733 | Intermediate Similarity | NPD4663 | Approved |
0.7718 | Intermediate Similarity | NPD3109 | Approved |
0.7718 | Intermediate Similarity | NPD3110 | Approved |
0.7716 | Intermediate Similarity | NPD4581 | Clinical (unspecified phase) |
0.7703 | Intermediate Similarity | NPD2028 | Clinical (unspecified phase) |
0.7688 | Intermediate Similarity | NPD7110 | Phase 1 |
0.7688 | Intermediate Similarity | NPD7109 | Clinical (unspecified phase) |
0.7679 | Intermediate Similarity | NPD5312 | Approved |
0.7679 | Intermediate Similarity | NPD5313 | Approved |
0.7676 | Intermediate Similarity | NPD2667 | Approved |
0.7676 | Intermediate Similarity | NPD2668 | Approved |
0.7673 | Intermediate Similarity | NPD824 | Approved |
0.7673 | Intermediate Similarity | NPD4005 | Discontinued |
0.7669 | Intermediate Similarity | NPD4055 | Discovery |
0.7662 | Intermediate Similarity | NPD4237 | Approved |
0.7662 | Intermediate Similarity | NPD4236 | Phase 3 |
0.7651 | Intermediate Similarity | NPD4474 | Approved |
0.7651 | Intermediate Similarity | NPD4475 | Approved |
0.7643 | Intermediate Similarity | NPD4123 | Phase 3 |
0.7639 | Intermediate Similarity | NPD2230 | Approved |
0.7639 | Intermediate Similarity | NPD2232 | Approved |
0.7639 | Intermediate Similarity | NPD2233 | Approved |
0.7628 | Intermediate Similarity | NPD7124 | Phase 2 |
0.7627 | Intermediate Similarity | NPD7667 | Clinical (unspecified phase) |
0.7619 | Intermediate Similarity | NPD3636 | Approved |
0.7619 | Intermediate Similarity | NPD3637 | Approved |
0.7619 | Intermediate Similarity | NPD3635 | Approved |
0.7613 | Intermediate Similarity | NPD6658 | Clinical (unspecified phase) |
0.7606 | Intermediate Similarity | NPD4093 | Discontinued |
0.7605 | Intermediate Similarity | NPD4481 | Phase 3 |
0.76 | Intermediate Similarity | NPD2488 | Approved |
0.76 | Intermediate Similarity | NPD2490 | Approved |
0.7595 | Intermediate Similarity | NPD6090 | Discontinued |
0.7564 | Intermediate Similarity | NPD3692 | Discontinued |
0.7558 | Intermediate Similarity | NPD7280 | Phase 3 |
0.7558 | Intermediate Similarity | NPD7281 | Phase 3 |
0.7547 | Intermediate Similarity | NPD6662 | Clinical (unspecified phase) |
0.7545 | Intermediate Similarity | NPD6688 | Approved |
0.7545 | Intermediate Similarity | NPD6687 | Approved |
0.7534 | Intermediate Similarity | NPD5311 | Approved |
0.7534 | Intermediate Similarity | NPD5310 | Approved |
0.7532 | Intermediate Similarity | NPD1424 | Approved |
0.7532 | Intermediate Similarity | NPD2029 | Clinical (unspecified phase) |
0.7517 | Intermediate Similarity | NPD5156 | Approved |
0.7517 | Intermediate Similarity | NPD5155 | Approved |
0.75 | Intermediate Similarity | NPD4579 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD6331 | Phase 2 |
0.75 | Intermediate Similarity | NPD823 | Approved |
0.75 | Intermediate Similarity | NPD817 | Approved |
0.7485 | Intermediate Similarity | NPD5772 | Approved |
0.7485 | Intermediate Similarity | NPD5773 | Approved |
0.7484 | Intermediate Similarity | NPD3647 | Clinical (unspecified phase) |
0.7483 | Intermediate Similarity | NPD2238 | Phase 2 |
0.7466 | Intermediate Similarity | NPD1669 | Approved |
0.7455 | Intermediate Similarity | NPD5604 | Discontinued |
0.745 | Intermediate Similarity | NPD3595 | Approved |
0.745 | Intermediate Similarity | NPD2605 | Approved |
0.745 | Intermediate Similarity | NPD2606 | Approved |
0.745 | Intermediate Similarity | NPD3594 | Approved |
0.744 | Intermediate Similarity | NPD4083 | Discontinued |
0.7432 | Intermediate Similarity | NPD6584 | Phase 3 |
0.7432 | Intermediate Similarity | NPD7905 | Discontinued |
0.7429 | Intermediate Similarity | NPD5283 | Phase 1 |
0.7423 | Intermediate Similarity | NPD7945 | Clinical (unspecified phase) |
0.7419 | Intermediate Similarity | NPD3656 | Approved |
0.7417 | Intermediate Similarity | NPD554 | Clinical (unspecified phase) |
0.7415 | Intermediate Similarity | NPD7258 | Clinical (unspecified phase) |
0.7413 | Intermediate Similarity | NPD2226 | Clinical (unspecified phase) |
0.741 | Intermediate Similarity | NPD228 | Approved |
0.7407 | Intermediate Similarity | NPD4678 | Approved |
0.7407 | Intermediate Similarity | NPD6875 | Approved |
0.7407 | Intermediate Similarity | NPD4675 | Approved |
0.7407 | Intermediate Similarity | NPD6876 | Approved |
0.7401 | Intermediate Similarity | NPD5525 | Clinical (unspecified phase) |
0.7399 | Intermediate Similarity | NPD8453 | Clinical (unspecified phase) |
0.7399 | Intermediate Similarity | NPD7132 | Clinical (unspecified phase) |
0.7389 | Intermediate Similarity | NPD3977 | Clinical (unspecified phase) |
0.7389 | Intermediate Similarity | NPD6748 | Discontinued |
0.7386 | Intermediate Similarity | NPD7291 | Discontinued |
0.7372 | Intermediate Similarity | NPD7037 | Approved |
0.7372 | Intermediate Similarity | NPD7153 | Discontinued |
0.7368 | Intermediate Similarity | NPD3059 | Approved |
0.7368 | Intermediate Similarity | NPD3062 | Approved |
0.7368 | Intermediate Similarity | NPD3061 | Approved |
0.7365 | Intermediate Similarity | NPD4104 | Clinical (unspecified phase) |
0.7365 | Intermediate Similarity | NPD4103 | Phase 2 |
0.7365 | Intermediate Similarity | NPD5677 | Discontinued |
0.7365 | Intermediate Similarity | NPD4098 | Discontinued |
0.7356 | Intermediate Similarity | NPD5917 | Clinical (unspecified phase) |
0.7355 | Intermediate Similarity | NPD2161 | Phase 2 |
0.7347 | Intermediate Similarity | NPD4659 | Approved |
0.7342 | Intermediate Similarity | NPD5160 | Discontinued |
0.7329 | Intermediate Similarity | NPD2122 | Discontinued |
0.7326 | Intermediate Similarity | NPD3920 | Phase 2 |
0.7326 | Intermediate Similarity | NPD7479 | Phase 2 |
0.7325 | Intermediate Similarity | NPD44 | Approved |
0.7325 | Intermediate Similarity | NPD6364 | Approved |
0.7322 | Intermediate Similarity | NPD2493 | Approved |
0.7322 | Intermediate Similarity | NPD2494 | Approved |
0.7322 | Intermediate Similarity | NPD3452 | Approved |
0.7322 | Intermediate Similarity | NPD3450 | Approved |
0.7317 | Intermediate Similarity | NPD5720 | Discontinued |
0.7314 | Intermediate Similarity | NPD6618 | Phase 2 |
0.731 | Intermediate Similarity | NPD5708 | Clinical (unspecified phase) |
0.7303 | Intermediate Similarity | NPD1132 | Approved |
0.7303 | Intermediate Similarity | NPD1136 | Approved |
0.7303 | Intermediate Similarity | NPD1130 | Approved |
0.7292 | Intermediate Similarity | NPD5304 | Approved |
0.7292 | Intermediate Similarity | NPD5303 | Approved |
0.7285 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7273 | Intermediate Similarity | NPD5087 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD5314 | Approved |
0.7267 | Intermediate Similarity | NPD4873 | Discontinued |
0.7263 | Intermediate Similarity | NPD3922 | Approved |
0.7263 | Intermediate Similarity | NPD3921 | Approved |
0.7263 | Intermediate Similarity | NPD3923 | Approved |
0.7263 | Intermediate Similarity | NPD3924 | Approved |
0.7262 | Intermediate Similarity | NPD4666 | Phase 3 |
0.7255 | Intermediate Similarity | NPD3620 | Phase 2 |
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.