Molecular Weight:   | 456.36 |
Volume:   | 505.751 |
LogP:   | 6.503 |
LogD:   | 5.045 |
LogS:   | -4.862 |
# Rotatable Bonds:   | 1 |
TPSA:   | 57.53 |
# H-Bond Aceptor:   | 3 |
# H-Bond Donor:   | 2 |
# Rings:   | 5 |
# Heavy Atoms:   | 3 |
QED Drug-Likeness Score:   | 0.409 |
Synthetic Accessibility Score:   | 4.589 |
Fsp3:   | 0.9 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.379 |
MDCK Permeability:   | 1.3004646461922675e-05 |
Pgp-inhibitor:   | 0.002 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.011 |
20% Bioavailability (F20%):   | 0.036 |
30% Bioavailability (F30%):   | 0.892 |
Blood-Brain-Barrier Penetration (BBB):   | 0.066 |
Plasma Protein Binding (PPB):   | 97.20922088623047% |
Volume Distribution (VD):   | 0.87 |
Pgp-substrate:   | 2.6896414756774902% |
CYP1A2-inhibitor:   | 0.014 |
CYP1A2-substrate:   | 0.302 |
CYP2C19-inhibitor:   | 0.03 |
CYP2C19-substrate:   | 0.888 |
CYP2C9-inhibitor:   | 0.235 |
CYP2C9-substrate:   | 0.896 |
CYP2D6-inhibitor:   | 0.011 |
CYP2D6-substrate:   | 0.267 |
CYP3A4-inhibitor:   | 0.267 |
CYP3A4-substrate:   | 0.213 |
Clearance (CL):   | 2.459 |
Half-life (T1/2):   | 0.062 |
hERG Blockers:   | 0.006 |
Human Hepatotoxicity (H-HT):   | 0.447 |
Drug-inuced Liver Injury (DILI):   | 0.015 |
AMES Toxicity:   | 0.01 |
Rat Oral Acute Toxicity:   | 0.29 |
Maximum Recommended Daily Dose:   | 0.921 |
Skin Sensitization:   | 0.072 |
Carcinogencity:   | 0.039 |
Eye Corrosion:   | 0.471 |
Eye Irritation:   | 0.446 |
Respiratory Toxicity:   | 0.979 |
Natural Product ID:   | NPC130577 |
Common Name*:   | Epi-Oleanolic Acid |
IUPAC Name:   | (4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
Synonyms:   | 3-Epioleanolic Acid; Epi-Oleanolic Acid |
Standard InCHIKey:   | MIJYXULNPSFWEK-KDQGZELNSA-N |
Standard InCHI:   | InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,27-,28+,29+,30-/m0/s1 |
SMILES:   | CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2C1)C(=O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL486382 |
PubChem CID:   |
11869658 |
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 |
---|---|---|---|---|---|---|---|---|
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | fruit | n.a. | DOI[10.1007/s00217-007-0799-1] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | stem | n.a. | DOI[10.1016/0031-9422(86)88033-5] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/0031-9422(86)88033-5] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | flower | n.a. | DOI[10.1016/j.foodchem.2011.01.077] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | Anhui province, China | DOI[10.1016/j.foodres.2020.109416] | |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | Gansu province, China | DOI[10.1016/j.foodres.2020.109416] | |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | Henan province, China | DOI[10.1016/j.foodres.2020.109416] | |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | Shandong province, China | DOI[10.1016/j.foodres.2020.109416] | |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | Shanxi province, China | DOI[10.1016/j.foodres.2020.109416] | |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | whole plant | n.a. | n.a. | DOI[10.1016/j.tetlet.2016.12.029] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/S0031-9422(00)94055-X] |
NPO3057 | Polygonum aviculare | Species | Polygonaceae | Eukaryota | n.a. | whole plant | n.a. | DOI[10.1016/S1572-557X(05)02007-6] |
NPO25618 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1021/np50070a005] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. | DOI[10.2174/092986712800229032] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | flower | n.a. | DOI[10.3390/70200245] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10096857] |
NPO32595 | junellia tridens | Species | Verbenaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11141098] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | root | n.a. |
PMID[11374966] |
NPO18340 | Ligustrum lucidum | Species | Oleaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[11411539] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11430011] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11520216] |
NPO29463 | Pogostemon cablin | Species | Lamiaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[12575075] |
NPO29463 | Pogostemon cablin | Species | Lamiaceae | Eukaryota | n.a. | stem | n.a. |
PMID[12575075] |
NPO33152 | calceolaria pinifolia | Species | Calceolariaceae | Eukaryota | aerial part | 46 km west of Puesto de Gendarmeria in the province of San Juan, Argentina (3021 S; 6940 W) | 1997-Jan |
PMID[12608857] |
NPO29463 | Pogostemon cablin | Species | Lamiaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[15577255] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[15620261] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16038550] |
NPO3803 | Ardisia japonica | Species | Primulaceae | Eukaryota | whole plants | Sendai, Miyagi Prefecture, Japan | 2000-Sep |
PMID[17243725] |
NPO3803 | Ardisia japonica | Species | Primulaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[17243725] |
NPO3803 | Ardisia japonica | Species | Primulaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[17397219] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17583950] |
NPO22706 | Aglaia forbesii | Species | Meliaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[17707871] |
NPO29808 | Platycodon grandiflorum | Species | Campanulaceae | Eukaryota | n.a. | root | n.a. |
PMID[17851435] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18078747] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18855446] |
NPO21036 | Celaenodendron mexicanum | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[19299148] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19402674] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[19721258] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[19772486] |
NPO25618 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | leaves | Botanical Garden of Innsbruck, Austria | n.a. |
PMID[20100662] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20455578] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[20806783] |
NPO23218 | Viscum coloratum | Species | Viscaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[2082684] |
NPO29808 | Platycodon grandiflorum | Species | Campanulaceae | Eukaryota | n.a. | root | n.a. |
PMID[20939516] |
NPO29808 | Platycodon grandiflorum | Species | Campanulaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[20939516] |
NPO21789 | Sciadotenia toxifera | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20961068] |
NPO25618 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21443171] |
NPO17478 | Radermachera boniana | Species | Bignoniaceae | Eukaryota | leaves and twigs | Cuc Phuong National Park (20o 17.901 N, 105o 39.310 E), Ninh Binh, Vietnam | 2007-APR |
PMID[21469696] |
NPO17478 | Radermachera boniana | Species | Bignoniaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21469696] |
NPO17478 | Radermachera boniana | Species | Bignoniaceae | Eukaryota | n.a. | twig | n.a. |
PMID[21469696] |
NPO18296 | Diospyros kaki | Species | Ebenaceae | Eukaryota | n.a. | calyx | n.a. |
PMID[21561086] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21775156] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[21782011] |
NPO23218 | Viscum coloratum | Species | Viscaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[21922656] |
NPO25618 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21923134] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[22190295] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[22272932] |
NPO3803 | Ardisia japonica | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22940450] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23286284] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | seed | n.a. |
PMID[23497864] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23507152] |
NPO18296 | Diospyros kaki | Species | Ebenaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[24086493] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24108414] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24617303] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25320841] |
NPO8918 | Plantago depressa | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26562611] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[26838074] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[27313650] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[27429639] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27569393] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29185738] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[29741372] |
NPO29463 | Pogostemon cablin | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30188125] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30351923] |
NPO23218 | Viscum coloratum | Species | Viscaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[3254039] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | HeZe, ShanDong, China | early autumn (from August to the beginning of September |
PMID[32545196] |
NPO23218 | Viscum coloratum | Species | Viscaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[3256207] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[32951423] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | Seeds | Xinjiang,China |
PMID[33063333] |
|
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | root | n.a. |
PMID[3655791] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8882438] |
NPO7808 | Viscum album | Species | Viscaceae | Eukaryota | n.a. | twig | n.a. |
PMID[9179367] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | roots | n.a. | n.a. |
PMID[9834151] |
NPO3057 | Polygonum aviculare | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Root Bark | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Stem | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Stem Bark | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Twig | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Bark | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Leaf Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Pericarp | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO3057 | Polygonum aviculare | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25618 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29808 | Platycodon grandiflorum | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18296 | Diospyros kaki | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3803 | Ardisia japonica | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7808 | Viscum album | Species | Viscaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29463 | Pogostemon cablin | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10256 | Liquidambar orientalis | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21824 | Lycopus lucidus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20900 | Dendrobium chrysotoxum | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18340 | Ligustrum lucidum | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15479 | Oldenlandia diffusa | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8918 | Plantago depressa | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23218 | Viscum coloratum | Species | Viscaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25618 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7808 | Viscum album | Species | Viscaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10256 | Liquidambar orientalis | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20900 | Dendrobium chrysotoxum | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15479 | Oldenlandia diffusa | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18296 | Diospyros kaki | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29463 | Pogostemon cablin | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18340 | Ligustrum lucidum | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3803 | Ardisia japonica | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8918 | Plantago depressa | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21824 | Lycopus lucidus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2028 | Campsis grandiflora | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23218 | Viscum coloratum | Species | Viscaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3057 | Polygonum aviculare | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3803 | Ardisia japonica | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25618 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18296 | Diospyros kaki | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21824 | Lycopus lucidus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18340 | Ligustrum lucidum | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30362 | Erythrina variegate | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2028 | Campsis grandiflora | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3057 | Polygonum aviculare | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15479 | Oldenlandia diffusa | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO29463 | Pogostemon cablin | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8918 | Plantago depressa | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26422 | Rubus chingii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10256 | Liquidambar orientalis | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30617 | Kochia scoparia | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO29808 | Platycodon grandiflorum | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30739 | Forsythia suspense | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20900 | Dendrobium chrysotoxum | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23218 | Viscum coloratum | Species | Viscaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7808 | Viscum album | Species | Viscaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18340 | Ligustrum lucidum | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29463 | Pogostemon cablin | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8918 | Plantago depressa | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15479 | Oldenlandia diffusa | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3803 | Ardisia japonica | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10256 | Liquidambar orientalis | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3057 | Polygonum aviculare | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25618 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO2028 | Campsis grandiflora | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18296 | Diospyros kaki | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21824 | Lycopus lucidus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26422 | Rubus chingii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9798 | Paeonia lactiflora | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21824 | Lycopus lucidus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6098 | Salvia officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21036 | Celaenodendron mexicanum | Species | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11289 | Eurybia divaricata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22706 | Aglaia forbesii | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17478 | Radermachera boniana | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25618 | Eriobotrya japonica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20385 | Quercus canariensis | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22892 | Valeriana microphylla | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2367 | Dendrobates truncatus | Species | Dendrobatidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22446 | Caloplaca murorum | Species | Teloschistaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4527 | Coprinellus heptemerus | Species | Psathyrellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18340 | Ligustrum lucidum | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20287 | Passalora fulva | Species | Mycosphaerellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20900 | Dendrobium chrysotoxum | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7808 | Viscum album | Species | Viscaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22960 | Hydnocarpus hainanensis | Species | Achariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15479 | Oldenlandia diffusa | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21789 | Sciadotenia toxifera | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20778 | Pinus longifolia | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29463 | Pogostemon cablin | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2028 | Campsis grandiflora | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23218 | Viscum coloratum | Species | Viscaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO359 | Streptomyces coeruleorubidus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18296 | Diospyros kaki | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10256 | Liquidambar orientalis | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26422 | Rubus chingii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8918 | Plantago depressa | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22567 | Ectatosoma tiaratum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5743 | Salvia miltiorrhiza | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20588 | Soulamea pancheri | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3803 | Ardisia japonica | Species | Primulaceae | 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].
Organism ID | NP ID | Organism Material Preparation | Organism Part | NP Quantity (Standard) | NP Quantity (Minimum) | NP Quantity (Maximum) | Quantity Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPO6098 | NPC130577 | Other | Leaf | 1.07 | 0.14 | 2 | 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].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT2681 | Individual Protein | Glycogen phosphorylase, muscle form | Oryctolagus cuniculus | IC50 | = | 21000.0 | nM | PMID[558785] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | IC50 | = | 5050.0 | nM | PMID[558787] |
NPT1210 | Individual Protein | T-cell protein-tyrosine phosphatase | Homo sapiens | IC50 | = | 5100.0 | nM | PMID[558787] |
NPT2681 | Individual Protein | Glycogen phosphorylase, muscle form | Oryctolagus cuniculus | IC50 | = | 22387.21 | nM | PMID[558789] |
NPT2681 | Individual Protein | Glycogen phosphorylase, muscle form | Oryctolagus cuniculus | IC50 | = | 21000.0 | nM | PMID[558789] |
NPT88 | Organism | Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | = | 16.0 | ug.mL-1 | PMID[558784] |
NPT79 | Organism | Bacillus subtilis | Bacillus subtilis | MIC | = | 64.0 | ug.mL-1 | PMID[558786] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | > | 128.0 | ug.mL-1 | PMID[558786] |
NPT19 | Organism | Escherichia coli | Escherichia coli | MIC | > | 128.0 | ug.mL-1 | PMID[558786] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 28300.0 | nM | PMID[558788] |
NPT790 | Organism | Mycobacterium tuberculosis H37Rv | Mycobacterium tuberculosis H37Rv | MIC | > | 200000.0 | nM | PMID[558790] |
☑ 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 NPC130577 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 | NPC98442 |
1.0 | High Similarity | NPC307426 |
1.0 | High Similarity | NPC293564 |
1.0 | High Similarity | NPC102683 |
1.0 | High Similarity | NPC68160 |
1.0 | High Similarity | NPC88716 |
1.0 | High Similarity | NPC142415 |
1.0 | High Similarity | NPC242468 |
1.0 | High Similarity | NPC171203 |
1.0 | High Similarity | NPC51700 |
1.0 | High Similarity | NPC18064 |
0.9878 | High Similarity | NPC52169 |
0.9878 | High Similarity | NPC40552 |
0.9878 | High Similarity | NPC473242 |
0.9878 | High Similarity | NPC181225 |
0.9878 | High Similarity | NPC474512 |
0.9878 | High Similarity | NPC17733 |
0.9878 | High Similarity | NPC246708 |
0.9878 | High Similarity | NPC470629 |
0.9878 | High Similarity | NPC290690 |
0.9878 | High Similarity | NPC182797 |
0.9877 | High Similarity | NPC72638 |
0.9759 | High Similarity | NPC225585 |
0.9759 | High Similarity | NPC293048 |
0.9759 | High Similarity | NPC270768 |
0.9759 | High Similarity | NPC143232 |
0.9759 | High Similarity | NPC234346 |
0.9759 | High Similarity | NPC64872 |
0.9759 | High Similarity | NPC25906 |
0.9759 | High Similarity | NPC290972 |
0.9759 | High Similarity | NPC198664 |
0.9759 | High Similarity | NPC274330 |
0.9759 | High Similarity | NPC161751 |
0.9759 | High Similarity | NPC130520 |
0.9759 | High Similarity | NPC59263 |
0.9759 | High Similarity | NPC121798 |
0.9759 | High Similarity | NPC263393 |
0.9759 | High Similarity | NPC127689 |
0.9759 | High Similarity | NPC474972 |
0.9759 | High Similarity | NPC61543 |
0.9759 | High Similarity | NPC470588 |
0.9759 | High Similarity | NPC95246 |
0.9643 | High Similarity | NPC210037 |
0.9643 | High Similarity | NPC290614 |
0.9643 | High Similarity | NPC291028 |
0.9643 | High Similarity | NPC130278 |
0.9643 | High Similarity | NPC126369 |
0.9643 | High Similarity | NPC120968 |
0.9643 | High Similarity | NPC111110 |
0.9643 | High Similarity | NPC86372 |
0.9643 | High Similarity | NPC273621 |
0.9643 | High Similarity | NPC227467 |
0.9643 | High Similarity | NPC172361 |
0.9643 | High Similarity | NPC18872 |
0.9643 | High Similarity | NPC477872 |
0.9643 | High Similarity | NPC7260 |
0.9643 | High Similarity | NPC470589 |
0.9529 | High Similarity | NPC52021 |
0.9529 | High Similarity | NPC145067 |
0.9529 | High Similarity | NPC472149 |
0.9529 | High Similarity | NPC324341 |
0.9529 | High Similarity | NPC233455 |
0.9529 | High Similarity | NPC306541 |
0.9529 | High Similarity | NPC966 |
0.9529 | High Similarity | NPC474525 |
0.9529 | High Similarity | NPC187722 |
0.9529 | High Similarity | NPC228784 |
0.9529 | High Similarity | NPC105189 |
0.9529 | High Similarity | NPC65120 |
0.9529 | High Similarity | NPC158030 |
0.9529 | High Similarity | NPC71074 |
0.9529 | High Similarity | NPC288833 |
0.9529 | High Similarity | NPC235884 |
0.9529 | High Similarity | NPC84319 |
0.9529 | High Similarity | NPC282616 |
0.9529 | High Similarity | NPC155120 |
0.9529 | High Similarity | NPC4036 |
0.9529 | High Similarity | NPC25299 |
0.9529 | High Similarity | NPC300351 |
0.9524 | High Similarity | NPC474686 |
0.9518 | High Similarity | NPC71507 |
0.9512 | High Similarity | NPC133954 |
0.9419 | High Similarity | NPC86368 |
0.9419 | High Similarity | NPC63118 |
0.9419 | High Similarity | NPC275809 |
0.9419 | High Similarity | NPC118519 |
0.9419 | High Similarity | NPC474436 |
0.9419 | High Similarity | NPC74855 |
0.9419 | High Similarity | NPC202728 |
0.9419 | High Similarity | NPC272075 |
0.9419 | High Similarity | NPC214756 |
0.9419 | High Similarity | NPC229281 |
0.9419 | High Similarity | NPC307335 |
0.9419 | High Similarity | NPC49776 |
0.9419 | High Similarity | NPC298554 |
0.9419 | High Similarity | NPC136313 |
0.9419 | High Similarity | NPC295643 |
0.9419 | High Similarity | NPC158059 |
0.9412 | High Similarity | NPC46441 |
0.9412 | High Similarity | NPC193750 |
0.9412 | High Similarity | NPC120840 |
0.9412 | High Similarity | NPC113989 |
0.9412 | High Similarity | NPC474728 |
0.9412 | High Similarity | NPC49320 |
0.9398 | High Similarity | NPC475862 |
0.9398 | High Similarity | NPC477579 |
0.9398 | High Similarity | NPC235341 |
0.9398 | High Similarity | NPC95594 |
0.9398 | High Similarity | NPC74363 |
0.9398 | High Similarity | NPC213412 |
0.939 | High Similarity | NPC171789 |
0.931 | High Similarity | NPC145667 |
0.931 | High Similarity | NPC32407 |
0.931 | High Similarity | NPC191412 |
0.931 | High Similarity | NPC222047 |
0.931 | High Similarity | NPC299996 |
0.931 | High Similarity | NPC231063 |
0.931 | High Similarity | NPC88116 |
0.931 | High Similarity | NPC474529 |
0.931 | High Similarity | NPC91010 |
0.931 | High Similarity | NPC282395 |
0.931 | High Similarity | NPC114159 |
0.931 | High Similarity | NPC20235 |
0.931 | High Similarity | NPC263548 |
0.931 | High Similarity | NPC159365 |
0.931 | High Similarity | NPC209868 |
0.931 | High Similarity | NPC6818 |
0.9302 | High Similarity | NPC38754 |
0.9302 | High Similarity | NPC6255 |
0.9302 | High Similarity | NPC470590 |
0.9302 | High Similarity | NPC60755 |
0.9302 | High Similarity | NPC77099 |
0.9302 | High Similarity | NPC475708 |
0.9302 | High Similarity | NPC285184 |
0.9302 | High Similarity | NPC471588 |
0.9302 | High Similarity | NPC301244 |
0.9294 | High Similarity | NPC30522 |
0.9286 | High Similarity | NPC73064 |
0.9205 | High Similarity | NPC139570 |
0.9205 | High Similarity | NPC148523 |
0.9205 | High Similarity | NPC474727 |
0.9205 | High Similarity | NPC198245 |
0.9205 | High Similarity | NPC96916 |
0.9205 | High Similarity | NPC473240 |
0.9195 | High Similarity | NPC133579 |
0.9195 | High Similarity | NPC474806 |
0.9195 | High Similarity | NPC118490 |
0.9167 | High Similarity | NPC9892 |
0.9167 | High Similarity | NPC329943 |
0.9167 | High Similarity | NPC325594 |
0.9167 | High Similarity | NPC73038 |
0.9167 | High Similarity | NPC91525 |
0.9167 | High Similarity | NPC10005 |
0.9157 | High Similarity | NPC180834 |
0.9101 | High Similarity | NPC307282 |
0.9101 | High Similarity | NPC132824 |
0.9101 | High Similarity | NPC173744 |
0.9101 | High Similarity | NPC305464 |
0.9101 | High Similarity | NPC98874 |
0.9101 | High Similarity | NPC230151 |
0.9101 | High Similarity | NPC25848 |
0.9101 | High Similarity | NPC204961 |
0.9101 | High Similarity | NPC476327 |
0.9101 | High Similarity | NPC157113 |
0.9101 | High Similarity | NPC19376 |
0.9101 | High Similarity | NPC476318 |
0.9101 | High Similarity | NPC207922 |
0.9101 | High Similarity | NPC73004 |
0.9101 | High Similarity | NPC62516 |
0.9101 | High Similarity | NPC201657 |
0.9101 | High Similarity | NPC259733 |
0.9101 | High Similarity | NPC327179 |
0.9101 | High Similarity | NPC158371 |
0.9101 | High Similarity | NPC116457 |
0.9091 | High Similarity | NPC78580 |
0.9091 | High Similarity | NPC23621 |
0.9091 | High Similarity | NPC80365 |
0.9091 | High Similarity | NPC60692 |
0.9091 | High Similarity | NPC188102 |
0.9091 | High Similarity | NPC184006 |
0.9091 | High Similarity | NPC87095 |
0.9091 | High Similarity | NPC296164 |
0.9091 | High Similarity | NPC74751 |
0.907 | High Similarity | NPC69627 |
0.907 | High Similarity | NPC281524 |
0.9059 | High Similarity | NPC173089 |
0.9059 | High Similarity | NPC46912 |
0.9059 | High Similarity | NPC474684 |
0.9059 | High Similarity | NPC142361 |
0.9059 | High Similarity | NPC162107 |
0.9059 | High Similarity | NPC158141 |
0.9048 | High Similarity | NPC191965 |
0.9024 | High Similarity | NPC274050 |
0.9024 | High Similarity | NPC162632 |
0.9024 | High Similarity | NPC3915 |
0.9024 | High Similarity | NPC267691 |
0.9024 | High Similarity | NPC263272 |
0.9024 | High Similarity | NPC473420 |
0.9012 | High Similarity | NPC16394 |
0.9 | High Similarity | NPC476879 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC130577 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 |
---|---|---|---|
0.9529 | High Similarity | NPD7515 | Phase 2 |
0.9091 | High Similarity | NPD7748 | Approved |
0.8824 | High Similarity | NPD7520 | Clinical (unspecified phase) |
0.8791 | High Similarity | NPD7902 | Approved |
0.8554 | High Similarity | NPD7645 | Phase 2 |
0.8462 | Intermediate Similarity | NPD7901 | Clinical (unspecified phase) |
0.8462 | Intermediate Similarity | NPD7900 | Approved |
0.8295 | Intermediate Similarity | NPD3618 | Phase 1 |
0.8276 | Intermediate Similarity | NPD4786 | Approved |
0.8256 | Intermediate Similarity | NPD3667 | Approved |
0.8222 | Intermediate Similarity | NPD5328 | Approved |
0.8043 | Intermediate Similarity | NPD8035 | Phase 2 |
0.8043 | Intermediate Similarity | NPD6079 | Approved |
0.8043 | Intermediate Similarity | NPD8034 | Phase 2 |
0.7957 | Intermediate Similarity | NPD6399 | Phase 3 |
0.7912 | Intermediate Similarity | NPD7513 | Clinical (unspecified phase) |
0.7865 | Intermediate Similarity | NPD3133 | Approved |
0.7865 | Intermediate Similarity | NPD3666 | Approved |
0.7865 | Intermediate Similarity | NPD3665 | Phase 1 |
0.7826 | Intermediate Similarity | NPD7285 | Clinical (unspecified phase) |
0.7766 | Intermediate Similarity | NPD4202 | Approved |
0.7732 | Intermediate Similarity | NPD7638 | Approved |
0.7692 | Intermediate Similarity | NPD5330 | Approved |
0.7692 | Intermediate Similarity | NPD6684 | Approved |
0.7692 | Intermediate Similarity | NPD7146 | Approved |
0.7692 | Intermediate Similarity | NPD6409 | Approved |
0.7692 | Intermediate Similarity | NPD7521 | Approved |
0.7692 | Intermediate Similarity | NPD7334 | Approved |
0.7653 | Intermediate Similarity | NPD7640 | Approved |
0.7653 | Intermediate Similarity | NPD7639 | Approved |
0.7624 | Intermediate Similarity | NPD5739 | Approved |
0.7624 | Intermediate Similarity | NPD7128 | Approved |
0.7624 | Intermediate Similarity | NPD6675 | Approved |
0.7624 | Intermediate Similarity | NPD6402 | Approved |
0.7614 | Intermediate Similarity | NPD7525 | Registered |
0.7609 | Intermediate Similarity | NPD3573 | Approved |
0.7558 | Intermediate Similarity | NPD6117 | Approved |
0.7529 | Intermediate Similarity | NPD6113 | Clinical (unspecified phase) |
0.7527 | Intermediate Similarity | NPD6903 | Approved |
0.7526 | Intermediate Similarity | NPD4697 | Phase 3 |
0.7526 | Intermediate Similarity | NPD5221 | Approved |
0.7526 | Intermediate Similarity | NPD5222 | Approved |
0.7526 | Intermediate Similarity | NPD5220 | Clinical (unspecified phase) |
0.7476 | Intermediate Similarity | NPD6881 | Approved |
0.7476 | Intermediate Similarity | NPD6899 | Approved |
0.7476 | Intermediate Similarity | NPD7320 | Approved |
0.7474 | Intermediate Similarity | NPD6411 | Approved |
0.7473 | Intermediate Similarity | NPD3668 | Phase 3 |
0.7471 | Intermediate Similarity | NPD6116 | Phase 1 |
0.7449 | Intermediate Similarity | NPD6084 | Phase 2 |
0.7449 | Intermediate Similarity | NPD5173 | Approved |
0.7449 | Intermediate Similarity | NPD6083 | Phase 2 |
0.7449 | Intermediate Similarity | NPD4755 | Approved |
0.7442 | Intermediate Similarity | NPD7339 | Approved |
0.7442 | Intermediate Similarity | NPD6942 | Approved |
0.7404 | Intermediate Similarity | NPD6372 | Approved |
0.7404 | Intermediate Similarity | NPD6373 | Approved |
0.7386 | Intermediate Similarity | NPD6115 | Approved |
0.7386 | Intermediate Similarity | NPD6118 | Approved |
0.7386 | Intermediate Similarity | NPD6114 | Approved |
0.7386 | Intermediate Similarity | NPD6697 | Approved |
0.7379 | Intermediate Similarity | NPD5701 | Approved |
0.7379 | Intermediate Similarity | NPD5697 | Approved |
0.7356 | Intermediate Similarity | NPD3701 | Clinical (unspecified phase) |
0.7347 | Intermediate Similarity | NPD7614 | Phase 1 |
0.734 | Intermediate Similarity | NPD6672 | Approved |
0.734 | Intermediate Similarity | NPD5737 | Approved |
0.7333 | Intermediate Similarity | NPD7290 | Approved |
0.7333 | Intermediate Similarity | NPD7102 | Approved |
0.7333 | Intermediate Similarity | NPD6883 | Approved |
0.7312 | Intermediate Similarity | NPD5279 | Phase 3 |
0.7308 | Intermediate Similarity | NPD6011 | Approved |
0.73 | Intermediate Similarity | NPD5286 | Approved |
0.73 | Intermediate Similarity | NPD4700 | Approved |
0.73 | Intermediate Similarity | NPD4696 | Approved |
0.73 | Intermediate Similarity | NPD5285 | Approved |
0.7264 | Intermediate Similarity | NPD6401 | Clinical (unspecified phase) |
0.7264 | Intermediate Similarity | NPD6650 | Approved |
0.7264 | Intermediate Similarity | NPD6869 | Approved |
0.7264 | Intermediate Similarity | NPD6649 | Approved |
0.7264 | Intermediate Similarity | NPD6847 | Approved |
0.7264 | Intermediate Similarity | NPD8130 | Phase 1 |
0.7264 | Intermediate Similarity | NPD6617 | Approved |
0.7263 | Intermediate Similarity | NPD4753 | Phase 2 |
0.7263 | Intermediate Similarity | NPD5764 | Clinical (unspecified phase) |
0.7263 | Intermediate Similarity | NPD6101 | Approved |
0.7253 | Intermediate Similarity | NPD4223 | Phase 3 |
0.7253 | Intermediate Similarity | NPD4221 | Approved |
0.7238 | Intermediate Similarity | NPD6014 | Approved |
0.7238 | Intermediate Similarity | NPD6013 | Approved |
0.7238 | Intermediate Similarity | NPD8132 | Clinical (unspecified phase) |
0.7238 | Intermediate Similarity | NPD6012 | Approved |
0.7228 | Intermediate Similarity | NPD5223 | Approved |
0.7222 | Intermediate Similarity | NPD4695 | Discontinued |
0.7204 | Intermediate Similarity | NPD5329 | Approved |
0.7196 | Intermediate Similarity | NPD8297 | Approved |
0.7196 | Intermediate Similarity | NPD6882 | Approved |
0.7174 | Intermediate Similarity | NPD4788 | Approved |
0.7168 | Intermediate Similarity | NPD8328 | Phase 3 |
0.7157 | Intermediate Similarity | NPD5225 | Approved |
0.7157 | Intermediate Similarity | NPD5224 | Approved |
0.7157 | Intermediate Similarity | NPD5211 | Phase 2 |
0.7157 | Intermediate Similarity | NPD4633 | Approved |
0.7157 | Intermediate Similarity | NPD5226 | Approved |
0.7128 | Intermediate Similarity | NPD3574 | Clinical (unspecified phase) |
0.7128 | Intermediate Similarity | NPD6098 | Approved |
0.7097 | Intermediate Similarity | NPD4197 | Approved |
0.7093 | Intermediate Similarity | NPD4808 | Clinical (unspecified phase) |
0.7093 | Intermediate Similarity | NPD4809 | Clinical (unspecified phase) |
0.7091 | Intermediate Similarity | NPD7115 | Discovery |
0.7091 | Intermediate Similarity | NPD8295 | Clinical (unspecified phase) |
0.7087 | Intermediate Similarity | NPD4754 | Approved |
0.7087 | Intermediate Similarity | NPD5175 | Approved |
0.7087 | Intermediate Similarity | NPD5174 | Approved |
0.7071 | Intermediate Similarity | NPD5695 | Phase 3 |
0.7071 | Intermediate Similarity | NPD6356 | Clinical (unspecified phase) |
0.7059 | Intermediate Similarity | NPD3699 | Clinical (unspecified phase) |
0.7059 | Intermediate Similarity | NPD3700 | Clinical (unspecified phase) |
0.703 | Intermediate Similarity | NPD5696 | Approved |
0.7019 | Intermediate Similarity | NPD5141 | Approved |
0.7 | Intermediate Similarity | NPD7732 | Phase 3 |
0.7 | Intermediate Similarity | NPD3617 | Approved |
0.7 | Intermediate Similarity | NPD6868 | Approved |
0.699 | Remote Similarity | NPD7632 | Discontinued |
0.6972 | Remote Similarity | NPD4632 | Approved |
0.6952 | Remote Similarity | NPD4767 | Approved |
0.6952 | Remote Similarity | NPD4768 | Approved |
0.6947 | Remote Similarity | NPD4623 | Approved |
0.6947 | Remote Similarity | NPD4693 | Phase 3 |
0.6947 | Remote Similarity | NPD4138 | Approved |
0.6947 | Remote Similarity | NPD4519 | Discontinued |
0.6947 | Remote Similarity | NPD4689 | Approved |
0.6947 | Remote Similarity | NPD4690 | Approved |
0.6947 | Remote Similarity | NPD5205 | Approved |
0.6947 | Remote Similarity | NPD4688 | Approved |
0.6939 | Remote Similarity | NPD5281 | Approved |
0.6939 | Remote Similarity | NPD5284 | Approved |
0.6907 | Remote Similarity | NPD6673 | Approved |
0.6907 | Remote Similarity | NPD6080 | Approved |
0.6907 | Remote Similarity | NPD6904 | Approved |
0.69 | Remote Similarity | NPD5210 | Approved |
0.69 | Remote Similarity | NPD4629 | Approved |
0.6887 | Remote Similarity | NPD6412 | Phase 2 |
0.6882 | Remote Similarity | NPD4752 | Clinical (unspecified phase) |
0.6875 | Remote Similarity | NPD6335 | Approved |
0.6869 | Remote Similarity | NPD5778 | Approved |
0.6869 | Remote Similarity | NPD5779 | Approved |
0.6863 | Remote Similarity | NPD4225 | Approved |
0.6854 | Remote Similarity | NPD3703 | Phase 2 |
0.6847 | Remote Similarity | NPD6274 | Approved |
0.6842 | Remote Similarity | NPD1694 | Approved |
0.6822 | Remote Similarity | NPD5168 | Approved |
0.6822 | Remote Similarity | NPD4729 | Approved |
0.6822 | Remote Similarity | NPD5128 | Approved |
0.6822 | Remote Similarity | NPD4730 | Approved |
0.6814 | Remote Similarity | NPD7101 | Approved |
0.6814 | Remote Similarity | NPD7100 | Approved |
0.6813 | Remote Similarity | NPD5784 | Clinical (unspecified phase) |
0.6804 | Remote Similarity | NPD5208 | Approved |
0.68 | Remote Similarity | NPD6001 | Approved |
0.6792 | Remote Similarity | NPD6008 | Approved |
0.6786 | Remote Similarity | NPD6009 | Approved |
0.6786 | Remote Similarity | NPD6317 | Approved |
0.6782 | Remote Similarity | NPD4244 | Approved |
0.6782 | Remote Similarity | NPD4245 | Approved |
0.6771 | Remote Similarity | NPD5690 | Phase 2 |
0.6771 | Remote Similarity | NPD5280 | Approved |
0.6771 | Remote Similarity | NPD4694 | Approved |
0.6759 | Remote Similarity | NPD4061 | Clinical (unspecified phase) |
0.6742 | Remote Similarity | NPD6926 | Approved |
0.6742 | Remote Similarity | NPD6924 | Approved |
0.6726 | Remote Similarity | NPD6313 | Approved |
0.6726 | Remote Similarity | NPD6314 | Approved |
0.6706 | Remote Similarity | NPD4224 | Phase 2 |
0.6705 | Remote Similarity | NPD4243 | Approved |
0.6697 | Remote Similarity | NPD5251 | Approved |
0.6697 | Remote Similarity | NPD5248 | Approved |
0.6697 | Remote Similarity | NPD5249 | Phase 3 |
0.6697 | Remote Similarity | NPD4634 | Approved |
0.6697 | Remote Similarity | NPD5247 | Approved |
0.6697 | Remote Similarity | NPD5250 | Approved |
0.6697 | Remote Similarity | NPD5134 | Clinical (unspecified phase) |
0.6697 | Remote Similarity | NPD5135 | Approved |
0.6697 | Remote Similarity | NPD5169 | Approved |
0.6696 | Remote Similarity | NPD6909 | Approved |
0.6696 | Remote Similarity | NPD6908 | Approved |
0.6667 | Remote Similarity | NPD8259 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD6686 | Approved |
0.6667 | Remote Similarity | NPD4137 | Phase 3 |
0.6667 | Remote Similarity | NPD8133 | Approved |
0.6667 | Remote Similarity | NPD3698 | Phase 2 |
0.6667 | Remote Similarity | NPD8264 | Approved |
0.6639 | Remote Similarity | NPD7736 | Approved |
0.6636 | Remote Similarity | NPD5216 | Approved |
0.6636 | Remote Similarity | NPD5217 | Approved |
0.6636 | Remote Similarity | NPD5127 | Approved |
0.6636 | Remote Similarity | NPD5215 | Approved |
0.661 | Remote Similarity | NPD7507 | Approved |
0.6609 | Remote Similarity | NPD6319 | Approved |
0.66 | Remote Similarity | NPD5693 | Phase 1 |
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.