Molecular Weight:   | 472.36 |
Volume:   | 514.542 |
LogP:   | 4.885 |
LogD:   | 4.224 |
LogS:   | -3.935 |
# Rotatable Bonds:   | 2 |
TPSA:   | 77.76 |
# H-Bond Aceptor:   | 4 |
# H-Bond Donor:   | 3 |
# Rings:   | 5 |
# Heavy Atoms:   | 4 |
QED Drug-Likeness Score:   | 0.427 |
Synthetic Accessibility Score:   | 4.871 |
Fsp3:   | 0.9 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.565 |
MDCK Permeability:   | 5.759484338341281e-06 |
Pgp-inhibitor:   | 0.011 |
Pgp-substrate:   | 0.001 |
Human Intestinal Absorption (HIA):   | 0.006 |
20% Bioavailability (F20%):   | 0.021 |
30% Bioavailability (F30%):   | 0.448 |
Blood-Brain-Barrier Penetration (BBB):   | 0.319 |
Plasma Protein Binding (PPB):   | 96.2061996459961% |
Volume Distribution (VD):   | 0.589 |
Pgp-substrate:   | 2.333556890487671% |
CYP1A2-inhibitor:   | 0.011 |
CYP1A2-substrate:   | 0.617 |
CYP2C19-inhibitor:   | 0.008 |
CYP2C19-substrate:   | 0.872 |
CYP2C9-inhibitor:   | 0.088 |
CYP2C9-substrate:   | 0.115 |
CYP2D6-inhibitor:   | 0.003 |
CYP2D6-substrate:   | 0.102 |
CYP3A4-inhibitor:   | 0.523 |
CYP3A4-substrate:   | 0.299 |
Clearance (CL):   | 4.147 |
Half-life (T1/2):   | 0.161 |
hERG Blockers:   | 0.012 |
Human Hepatotoxicity (H-HT):   | 0.558 |
Drug-inuced Liver Injury (DILI):   | 0.015 |
AMES Toxicity:   | 0.003 |
Rat Oral Acute Toxicity:   | 0.516 |
Maximum Recommended Daily Dose:   | 0.355 |
Skin Sensitization:   | 0.073 |
Carcinogencity:   | 0.222 |
Eye Corrosion:   | 0.295 |
Eye Irritation:   | 0.041 |
Respiratory Toxicity:   | 0.984 |
Natural Product ID:   | NPC225585 |
Common Name*:   | 24-Hydroxyursolic Acid |
IUPAC Name:   | (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
Synonyms:   | 24-Hydroxyursolic Acid |
Standard InCHIKey:   | NZCULBURCGAPSF-OQCQIIONSA-N |
Standard InCHI:   | InChI=1S/C30H48O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,23+,24+,26+,27-,28-,29-,30+/m1/s1 |
SMILES:   | C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]([C@](C)(CO)[C@@H]5CC[C@@]34C)O)[C@@H]2[C@H]1C)C(=O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL522373 |
PubChem CID:   |
44568920 |
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] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | flower | n.a. | DOI[10.1016/j.foodchem.2011.01.077] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/j.foodchem.2013.08.121] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11520216] |
NPO14102 | Kadsura interior | Species | Schisandraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12350139] |
NPO20652 | Phytolacca acinosa | Species | Phytolaccaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12932140] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[15620261] |
NPO17857 | Leptogorgia alba | Species | Gorgoniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15844963] |
NPO20779 | Garcinia hombroniana | Species | Clusiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[16124765] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[16180814] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | seeds | Shizuoka prefecture, Japan | n.a. |
PMID[16499314] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18068204] |
NPO29554 | Diospyros kaki | Species | Ebenaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[18798681] |
NPO12088 | Conyza canadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20121251] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21434603] |
NPO20842 | Beauveria felina | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21438588] |
NPO20146 | Cladiella krempfi | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21861494] |
NPO20096 | Cirsium japonicum | Species | Asteraceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[21899269] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | n.a. | flower | n.a. |
PMID[21922925] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | flower buds | n.a. | n.a. |
PMID[21925888] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[22377672] |
NPO12088 | Conyza canadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22612410] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[23265489] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | Leaves | Bandung, West Java, Indonesia |
PMID[23621359] |
|
NPO20842 | Beauveria felina | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23822585] |
NPO20842 | Beauveria felina | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26295595] |
NPO29554 | Diospyros kaki | Species | Ebenaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[3430165] |
NPO22052 | Aspergillus candidus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[5391291] |
NPO14102 | Kadsura interior | Species | Schisandraceae | Eukaryota | n.a. | stem | n.a. |
PMID[8946749] |
NPO15006 | Asparagus africanus | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9358645] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | Seed Oil | n.a. | n.a. | Database[FooDB] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | Stem | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Stem Bark | n.a. | n.a. | Database[FooDB] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Twig | 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] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | Cotyledon | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO29554 | Diospyros kaki | Species | Ebenaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | Leaf Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Pericarp | n.a. | n.a. | Database[FooDB] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
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] |
NPO22976 | Ruta microcarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13459 | Nitraria tangutorum | Species | Nitrariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12088 | Conyza canadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21096 | Cardiospermum halicacabum | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14102 | Kadsura interior | Species | Schisandraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16414 | Thuja plicata | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22978 | Morus tinctoria | Species | Sulidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6080 | Ericerus pela | Species | Coccidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20096 | Cirsium japonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20652 | Phytolacca acinosa | Species | Phytolaccaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6080 | Ericerus pela | Species | Coccidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29466 | Triglochin maritima | Species | Juncaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6395 | Phedimus kamtschaticus | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12088 | Conyza canadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4740 | Aconitum lucidusculum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20096 | Cirsium japonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21096 | Cardiospermum halicacabum | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22121 | Piper arboreum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14102 | Kadsura interior | Species | Schisandraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22978 | Morus tinctoria | Species | Sulidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22976 | Ruta microcarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16414 | Thuja plicata | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13459 | Nitraria tangutorum | Species | Nitrariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20096 | Cirsium japonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21096 | Cardiospermum halicacabum | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12088 | Conyza canadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8258 | Camellia sinensis | Species | Theaceae | 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] |
NPO4740 | Aconitum lucidusculum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20652 | Phytolacca acinosa | Species | Phytolaccaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22976 | Ruta microcarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20096 | Cirsium japonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28912 | Astragalus gummifer | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20652 | Phytolacca acinosa | Species | Phytolaccaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20096 | Cirsium japonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29466 | Triglochin maritima | Species | Juncaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20652 | Phytolacca acinosa | Species | Phytolaccaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22315 | Phlogacanthus thyrsiflorus | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21227 | Aglaia elaeagnoidea | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22829 | Ozoroa insignis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20209 | Dorstenia lindeniana | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21096 | Cardiospermum halicacabum | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20146 | Cladiella krempfi | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15006 | Asparagus africanus | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2874 | Salmacis sphaeroides | Species | Temnopleuridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22893 | Apterostigma dentigerum | Species | Formicidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25336 | Halichondria melanadocia | Species | Halichondriidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13530 | Thorectandra excavatus | Species | Thorectidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29013 | Annulohypoxylon cohaerens | Species | Xylariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12088 | Conyza canadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5682 | Dermocybe splendida | Species | Cortinariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16099 | Penstemon newberryi | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20332 | Dioscoreophyllum cumminsii | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21991 | Modiolus demissus | Species | Mytilidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1967 | Solanum chilense | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11868 | Malassezia furfur | Species | Malasseziaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20972 | Oscillatoria princeps | Species | Oscillatoriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28912 | Astragalus gummifer | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21473 | Urtica triangularis | Species | Urticaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22763 | Cuphea carthagenensis | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8258 | Camellia sinensis | Species | Theaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13459 | Nitraria tangutorum | Species | Nitrariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22976 | Ruta microcarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21420 | Phormia regina | Species | Calliphoridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20842 | Beauveria felina | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13355 | Selinum carvifolium | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12362 | Coreopsis fasciculata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16414 | Thuja plicata | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14102 | Kadsura interior | Species | Schisandraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4740 | Aconitum lucidusculum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22766 | Lophanthus chinensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1302 | Orobanche speciosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22250 | Parastrephia lepidophylla | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11775 | Ophelia neglecta | Species | Opheliidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22447 | Sidastrum acuminatum | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22978 | Morus tinctoria | Species | Sulidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2780 | Brenneria rubrifaciens | Species | Pectobacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19899 | Crepis foetida | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23953 | Zanthoxylum monophyllum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14901 | Neocosmospora tenuicristata | Species | Nectriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22052 | Aspergillus candidus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17857 | Leptogorgia alba | Species | Gorgoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22647 | Araucaria araucana | Species | Araucariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21859 | Centaurea nigrescens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21282 | Aplidium orthium | Species | Polyclinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14668 | Trifolium hybrid | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20779 | Garcinia hombroniana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21730 | Pouzolzia occidentalis | Species | Urticaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6080 | Ericerus pela | Species | Coccidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22509 | Syncolostemon parviflorus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6395 | Phedimus kamtschaticus | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22635 | Penstemon secundiflorus | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23010 | Crinum defixum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22121 | Piper arboreum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21603 | Eskemukerjea megacarpum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22381 | Euphorbia segetalis | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22568 | Aristolochia elegans | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21349 | Punica granatum | Species | Lythraceae | 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 |
---|
☑ 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 |
---|---|---|---|---|---|---|---|---|
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | IC50 | = | 12800.0 | nM | PMID[546029] |
☑ 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 NPC225585 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 | NPC130520 |
1.0 | High Similarity | NPC263393 |
1.0 | High Similarity | NPC234346 |
1.0 | High Similarity | NPC293048 |
1.0 | High Similarity | NPC121798 |
1.0 | High Similarity | NPC270768 |
1.0 | High Similarity | NPC61543 |
1.0 | High Similarity | NPC59263 |
1.0 | High Similarity | NPC127689 |
0.9881 | High Similarity | NPC126369 |
0.9881 | High Similarity | NPC470589 |
0.9881 | High Similarity | NPC130278 |
0.9881 | High Similarity | NPC111110 |
0.988 | High Similarity | NPC52169 |
0.988 | High Similarity | NPC182797 |
0.9765 | High Similarity | NPC228784 |
0.9765 | High Similarity | NPC155120 |
0.9765 | High Similarity | NPC324341 |
0.9765 | High Similarity | NPC282616 |
0.9765 | High Similarity | NPC288833 |
0.9765 | High Similarity | NPC966 |
0.9762 | High Similarity | NPC274330 |
0.9762 | High Similarity | NPC198664 |
0.9762 | High Similarity | NPC143232 |
0.9762 | High Similarity | NPC64872 |
0.9762 | High Similarity | NPC290972 |
0.9762 | High Similarity | NPC25906 |
0.9759 | High Similarity | NPC98442 |
0.9759 | High Similarity | NPC307426 |
0.9759 | High Similarity | NPC293564 |
0.9759 | High Similarity | NPC130577 |
0.9759 | High Similarity | NPC51700 |
0.9759 | High Similarity | NPC88716 |
0.9759 | High Similarity | NPC68160 |
0.9759 | High Similarity | NPC242468 |
0.9759 | High Similarity | NPC142415 |
0.9759 | High Similarity | NPC171203 |
0.9759 | High Similarity | NPC102683 |
0.9759 | High Similarity | NPC18064 |
0.9651 | High Similarity | NPC229281 |
0.9651 | High Similarity | NPC86368 |
0.9647 | High Similarity | NPC210037 |
0.9647 | High Similarity | NPC290614 |
0.9647 | High Similarity | NPC291028 |
0.9647 | High Similarity | NPC120968 |
0.9647 | High Similarity | NPC86372 |
0.9647 | High Similarity | NPC273621 |
0.9647 | High Similarity | NPC18872 |
0.9647 | High Similarity | NPC227467 |
0.9647 | High Similarity | NPC172361 |
0.9647 | High Similarity | NPC477872 |
0.9647 | High Similarity | NPC7260 |
0.9643 | High Similarity | NPC17733 |
0.9643 | High Similarity | NPC290690 |
0.9643 | High Similarity | NPC470629 |
0.9643 | High Similarity | NPC246708 |
0.9643 | High Similarity | NPC473242 |
0.9643 | High Similarity | NPC40552 |
0.9643 | High Similarity | NPC181225 |
0.9643 | High Similarity | NPC474512 |
0.9639 | High Similarity | NPC72638 |
0.954 | High Similarity | NPC6818 |
0.954 | High Similarity | NPC222047 |
0.954 | High Similarity | NPC191412 |
0.954 | High Similarity | NPC145667 |
0.954 | High Similarity | NPC88116 |
0.954 | High Similarity | NPC299996 |
0.954 | High Similarity | NPC231063 |
0.954 | High Similarity | NPC114159 |
0.954 | High Similarity | NPC282395 |
0.954 | High Similarity | NPC263548 |
0.954 | High Similarity | NPC159365 |
0.954 | High Similarity | NPC20235 |
0.954 | High Similarity | NPC32407 |
0.9535 | High Similarity | NPC187722 |
0.9535 | High Similarity | NPC105189 |
0.9535 | High Similarity | NPC65120 |
0.9535 | High Similarity | NPC471588 |
0.9535 | High Similarity | NPC158030 |
0.9535 | High Similarity | NPC71074 |
0.9535 | High Similarity | NPC306541 |
0.9535 | High Similarity | NPC235884 |
0.9535 | High Similarity | NPC84319 |
0.9535 | High Similarity | NPC300351 |
0.9535 | High Similarity | NPC4036 |
0.9535 | High Similarity | NPC25299 |
0.9535 | High Similarity | NPC52021 |
0.9535 | High Similarity | NPC145067 |
0.9535 | High Similarity | NPC6255 |
0.9535 | High Similarity | NPC472149 |
0.9535 | High Similarity | NPC233455 |
0.9535 | High Similarity | NPC474525 |
0.9535 | High Similarity | NPC475708 |
0.9529 | High Similarity | NPC470588 |
0.9529 | High Similarity | NPC474972 |
0.9529 | High Similarity | NPC161751 |
0.9529 | High Similarity | NPC95246 |
0.9432 | High Similarity | NPC148523 |
0.9425 | High Similarity | NPC214756 |
0.9425 | High Similarity | NPC307335 |
0.9425 | High Similarity | NPC298554 |
0.9425 | High Similarity | NPC158059 |
0.9425 | High Similarity | NPC202728 |
0.9425 | High Similarity | NPC136313 |
0.9425 | High Similarity | NPC295643 |
0.9425 | High Similarity | NPC272075 |
0.9425 | High Similarity | NPC118490 |
0.9425 | High Similarity | NPC275809 |
0.9425 | High Similarity | NPC118519 |
0.9425 | High Similarity | NPC74855 |
0.9419 | High Similarity | NPC474728 |
0.9419 | High Similarity | NPC46441 |
0.9419 | High Similarity | NPC193750 |
0.9419 | High Similarity | NPC120840 |
0.9419 | High Similarity | NPC113989 |
0.9419 | High Similarity | NPC49320 |
0.9405 | High Similarity | NPC213412 |
0.9326 | High Similarity | NPC116457 |
0.9326 | High Similarity | NPC476318 |
0.9326 | High Similarity | NPC307282 |
0.9326 | High Similarity | NPC204961 |
0.9326 | High Similarity | NPC173744 |
0.9326 | High Similarity | NPC25848 |
0.9326 | High Similarity | NPC19376 |
0.9326 | High Similarity | NPC305464 |
0.9326 | High Similarity | NPC476327 |
0.9326 | High Similarity | NPC73004 |
0.9326 | High Similarity | NPC201657 |
0.9326 | High Similarity | NPC98874 |
0.9326 | High Similarity | NPC132824 |
0.9318 | High Similarity | NPC474529 |
0.9318 | High Similarity | NPC80365 |
0.9318 | High Similarity | NPC91010 |
0.9318 | High Similarity | NPC78580 |
0.9318 | High Similarity | NPC209868 |
0.9318 | High Similarity | NPC23621 |
0.9318 | High Similarity | NPC184006 |
0.931 | High Similarity | NPC38754 |
0.931 | High Similarity | NPC77099 |
0.931 | High Similarity | NPC60755 |
0.931 | High Similarity | NPC470590 |
0.931 | High Similarity | NPC285184 |
0.9302 | High Similarity | NPC474686 |
0.9302 | High Similarity | NPC30522 |
0.9294 | High Similarity | NPC71507 |
0.9286 | High Similarity | NPC133954 |
0.9222 | High Similarity | NPC476878 |
0.9222 | High Similarity | NPC247139 |
0.9222 | High Similarity | NPC9613 |
0.9222 | High Similarity | NPC106112 |
0.9222 | High Similarity | NPC261935 |
0.9222 | High Similarity | NPC476879 |
0.9213 | High Similarity | NPC96916 |
0.9213 | High Similarity | NPC473240 |
0.9213 | High Similarity | NPC474727 |
0.9213 | High Similarity | NPC139570 |
0.9213 | High Similarity | NPC83693 |
0.9213 | High Similarity | NPC32118 |
0.9213 | High Similarity | NPC195715 |
0.9213 | High Similarity | NPC23241 |
0.9213 | High Similarity | NPC198245 |
0.9205 | High Similarity | NPC474436 |
0.9205 | High Similarity | NPC63118 |
0.9205 | High Similarity | NPC474806 |
0.9205 | High Similarity | NPC49776 |
0.9205 | High Similarity | NPC133579 |
0.9176 | High Similarity | NPC95594 |
0.9176 | High Similarity | NPC73038 |
0.9176 | High Similarity | NPC475862 |
0.9176 | High Similarity | NPC74363 |
0.9176 | High Similarity | NPC477579 |
0.9176 | High Similarity | NPC235341 |
0.9167 | High Similarity | NPC171789 |
0.9121 | High Similarity | NPC174663 |
0.9121 | High Similarity | NPC111214 |
0.9121 | High Similarity | NPC271614 |
0.9121 | High Similarity | NPC164349 |
0.9121 | High Similarity | NPC29765 |
0.9111 | High Similarity | NPC157113 |
0.9111 | High Similarity | NPC207922 |
0.9111 | High Similarity | NPC62516 |
0.9111 | High Similarity | NPC259733 |
0.9111 | High Similarity | NPC327179 |
0.9111 | High Similarity | NPC158371 |
0.9111 | High Similarity | NPC230151 |
0.9101 | High Similarity | NPC60692 |
0.9101 | High Similarity | NPC87095 |
0.9101 | High Similarity | NPC188102 |
0.9101 | High Similarity | NPC296164 |
0.9101 | High Similarity | NPC74751 |
0.9091 | High Similarity | NPC301244 |
0.908 | High Similarity | NPC281524 |
0.908 | High Similarity | NPC475921 |
0.908 | High Similarity | NPC474704 |
0.907 | High Similarity | NPC46912 |
0.907 | High Similarity | NPC158141 |
0.907 | High Similarity | NPC173089 |
0.907 | High Similarity | NPC73064 |
0.907 | High Similarity | NPC162107 |
0.9022 | High Similarity | NPC35239 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC225585 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 |
---|---|---|---|
0.9535 | High Similarity | NPD7515 | Phase 2 |
0.9101 | High Similarity | NPD7748 | Approved |
0.8804 | High Similarity | NPD7902 | Approved |
0.8621 | High Similarity | NPD7520 | Clinical (unspecified phase) |
0.8571 | High Similarity | NPD7645 | Phase 2 |
0.8478 | Intermediate Similarity | NPD7900 | Approved |
0.8478 | Intermediate Similarity | NPD7901 | Clinical (unspecified phase) |
0.8111 | Intermediate Similarity | NPD3618 | Phase 1 |
0.809 | Intermediate Similarity | NPD4786 | Approved |
0.8068 | Intermediate Similarity | NPD3667 | Approved |
0.8065 | Intermediate Similarity | NPD8034 | Phase 2 |
0.8065 | Intermediate Similarity | NPD8035 | Phase 2 |
0.8043 | Intermediate Similarity | NPD5328 | Approved |
0.7979 | Intermediate Similarity | NPD6399 | Phase 3 |
0.7872 | Intermediate Similarity | NPD6079 | Approved |
0.7849 | Intermediate Similarity | NPD7285 | Clinical (unspecified phase) |
0.7822 | Intermediate Similarity | NPD6675 | Approved |
0.7822 | Intermediate Similarity | NPD6402 | Approved |
0.7822 | Intermediate Similarity | NPD7128 | Approved |
0.7822 | Intermediate Similarity | NPD5739 | Approved |
0.7755 | Intermediate Similarity | NPD7638 | Approved |
0.7742 | Intermediate Similarity | NPD7513 | Clinical (unspecified phase) |
0.7692 | Intermediate Similarity | NPD3666 | Approved |
0.7692 | Intermediate Similarity | NPD3665 | Phase 1 |
0.7692 | Intermediate Similarity | NPD3133 | Approved |
0.7684 | Intermediate Similarity | NPD6411 | Approved |
0.7677 | Intermediate Similarity | NPD7640 | Approved |
0.7677 | Intermediate Similarity | NPD7639 | Approved |
0.767 | Intermediate Similarity | NPD6881 | Approved |
0.767 | Intermediate Similarity | NPD6899 | Approved |
0.767 | Intermediate Similarity | NPD7320 | Approved |
0.7653 | Intermediate Similarity | NPD4755 | Approved |
0.7653 | Intermediate Similarity | NPD6083 | Phase 2 |
0.7653 | Intermediate Similarity | NPD6084 | Phase 2 |
0.764 | Intermediate Similarity | NPD7525 | Registered |
0.7604 | Intermediate Similarity | NPD4202 | Approved |
0.7596 | Intermediate Similarity | NPD6372 | Approved |
0.7596 | Intermediate Similarity | NPD6373 | Approved |
0.7586 | Intermediate Similarity | NPD6117 | Approved |
0.7573 | Intermediate Similarity | NPD5701 | Approved |
0.7573 | Intermediate Similarity | NPD5697 | Approved |
0.7551 | Intermediate Similarity | NPD5222 | Approved |
0.7551 | Intermediate Similarity | NPD4697 | Phase 3 |
0.7551 | Intermediate Similarity | NPD5220 | Clinical (unspecified phase) |
0.7551 | Intermediate Similarity | NPD5221 | Approved |
0.7527 | Intermediate Similarity | NPD6684 | Approved |
0.7527 | Intermediate Similarity | NPD7334 | Approved |
0.7527 | Intermediate Similarity | NPD5330 | Approved |
0.7527 | Intermediate Similarity | NPD7521 | Approved |
0.7527 | Intermediate Similarity | NPD6409 | Approved |
0.7527 | Intermediate Similarity | NPD7146 | Approved |
0.7524 | Intermediate Similarity | NPD7102 | Approved |
0.7524 | Intermediate Similarity | NPD7290 | Approved |
0.7524 | Intermediate Similarity | NPD6883 | Approved |
0.75 | Intermediate Similarity | NPD5286 | Approved |
0.75 | Intermediate Similarity | NPD3668 | Phase 3 |
0.75 | Intermediate Similarity | NPD6116 | Phase 1 |
0.75 | Intermediate Similarity | NPD4700 | Approved |
0.75 | Intermediate Similarity | NPD4696 | Approved |
0.75 | Intermediate Similarity | NPD5285 | Approved |
0.7475 | Intermediate Similarity | NPD5173 | Approved |
0.7474 | Intermediate Similarity | NPD6101 | Approved |
0.7474 | Intermediate Similarity | NPD5764 | Clinical (unspecified phase) |
0.7474 | Intermediate Similarity | NPD4753 | Phase 2 |
0.7453 | Intermediate Similarity | NPD8130 | Phase 1 |
0.7453 | Intermediate Similarity | NPD6617 | Approved |
0.7453 | Intermediate Similarity | NPD6650 | Approved |
0.7453 | Intermediate Similarity | NPD6869 | Approved |
0.7453 | Intermediate Similarity | NPD6649 | Approved |
0.7453 | Intermediate Similarity | NPD6847 | Approved |
0.7447 | Intermediate Similarity | NPD3573 | Approved |
0.7429 | Intermediate Similarity | NPD6012 | Approved |
0.7429 | Intermediate Similarity | NPD6014 | Approved |
0.7429 | Intermediate Similarity | NPD8132 | Clinical (unspecified phase) |
0.7429 | Intermediate Similarity | NPD6013 | Approved |
0.7416 | Intermediate Similarity | NPD6114 | Approved |
0.7416 | Intermediate Similarity | NPD6697 | Approved |
0.7416 | Intermediate Similarity | NPD6115 | Approved |
0.7416 | Intermediate Similarity | NPD6118 | Approved |
0.7383 | Intermediate Similarity | NPD6882 | Approved |
0.7383 | Intermediate Similarity | NPD8297 | Approved |
0.7374 | Intermediate Similarity | NPD7614 | Phase 1 |
0.7368 | Intermediate Similarity | NPD6903 | Approved |
0.7368 | Intermediate Similarity | NPD6672 | Approved |
0.7368 | Intermediate Similarity | NPD5737 | Approved |
0.7356 | Intermediate Similarity | NPD6113 | Clinical (unspecified phase) |
0.7353 | Intermediate Similarity | NPD5224 | Approved |
0.7353 | Intermediate Similarity | NPD5211 | Phase 2 |
0.7353 | Intermediate Similarity | NPD5226 | Approved |
0.7353 | Intermediate Similarity | NPD5225 | Approved |
0.7353 | Intermediate Similarity | NPD4633 | Approved |
0.7345 | Intermediate Similarity | NPD8328 | Phase 3 |
0.7333 | Intermediate Similarity | NPD6011 | Approved |
0.729 | Intermediate Similarity | NPD6401 | Clinical (unspecified phase) |
0.7282 | Intermediate Similarity | NPD5175 | Approved |
0.7282 | Intermediate Similarity | NPD5174 | Approved |
0.7273 | Intermediate Similarity | NPD8295 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD7339 | Approved |
0.7273 | Intermediate Similarity | NPD7115 | Discovery |
0.7273 | Intermediate Similarity | NPD5695 | Phase 3 |
0.7273 | Intermediate Similarity | NPD6942 | Approved |
0.7255 | Intermediate Similarity | NPD5223 | Approved |
0.7253 | Intermediate Similarity | NPD4695 | Discontinued |
0.7228 | Intermediate Similarity | NPD5696 | Approved |
0.7212 | Intermediate Similarity | NPD5141 | Approved |
0.7191 | Intermediate Similarity | NPD3701 | Clinical (unspecified phase) |
0.7158 | Intermediate Similarity | NPD3574 | Clinical (unspecified phase) |
0.7158 | Intermediate Similarity | NPD5279 | Phase 3 |
0.7143 | Intermediate Similarity | NPD4767 | Approved |
0.7143 | Intermediate Similarity | NPD4768 | Approved |
0.7115 | Intermediate Similarity | NPD4754 | Approved |
0.71 | Intermediate Similarity | NPD4629 | Approved |
0.71 | Intermediate Similarity | NPD6356 | Clinical (unspecified phase) |
0.71 | Intermediate Similarity | NPD5210 | Approved |
0.7097 | Intermediate Similarity | NPD4221 | Approved |
0.7097 | Intermediate Similarity | NPD4223 | Phase 3 |
0.7075 | Intermediate Similarity | NPD6412 | Phase 2 |
0.7071 | Intermediate Similarity | NPD5778 | Approved |
0.7071 | Intermediate Similarity | NPD5779 | Approved |
0.7059 | Intermediate Similarity | NPD4225 | Approved |
0.7053 | Intermediate Similarity | NPD5329 | Approved |
0.703 | Intermediate Similarity | NPD7732 | Phase 3 |
0.7027 | Intermediate Similarity | NPD6274 | Approved |
0.7027 | Intermediate Similarity | NPD6868 | Approved |
0.7021 | Intermediate Similarity | NPD4788 | Approved |
0.7019 | Intermediate Similarity | NPD7632 | Discontinued |
0.7009 | Intermediate Similarity | NPD4729 | Approved |
0.7009 | Intermediate Similarity | NPD4730 | Approved |
0.7009 | Intermediate Similarity | NPD5128 | Approved |
0.7 | Intermediate Similarity | NPD4632 | Approved |
0.6991 | Remote Similarity | NPD7100 | Approved |
0.6991 | Remote Similarity | NPD7101 | Approved |
0.6979 | Remote Similarity | NPD6098 | Approved |
0.697 | Remote Similarity | NPD5281 | Approved |
0.697 | Remote Similarity | NPD5284 | Approved |
0.6947 | Remote Similarity | NPD4197 | Approved |
0.6944 | Remote Similarity | NPD4061 | Clinical (unspecified phase) |
0.6939 | Remote Similarity | NPD6673 | Approved |
0.6939 | Remote Similarity | NPD6904 | Approved |
0.6939 | Remote Similarity | NPD6080 | Approved |
0.6932 | Remote Similarity | NPD4808 | Clinical (unspecified phase) |
0.6932 | Remote Similarity | NPD4809 | Clinical (unspecified phase) |
0.6915 | Remote Similarity | NPD4752 | Clinical (unspecified phase) |
0.6903 | Remote Similarity | NPD6335 | Approved |
0.6897 | Remote Similarity | NPD3699 | Clinical (unspecified phase) |
0.6897 | Remote Similarity | NPD3700 | Clinical (unspecified phase) |
0.6881 | Remote Similarity | NPD4634 | Approved |
0.6881 | Remote Similarity | NPD5249 | Phase 3 |
0.6881 | Remote Similarity | NPD5247 | Approved |
0.6881 | Remote Similarity | NPD5248 | Approved |
0.6881 | Remote Similarity | NPD5250 | Approved |
0.6881 | Remote Similarity | NPD5251 | Approved |
0.687 | Remote Similarity | NPD6909 | Approved |
0.687 | Remote Similarity | NPD6908 | Approved |
0.6852 | Remote Similarity | NPD6686 | Approved |
0.6852 | Remote Similarity | NPD5168 | Approved |
0.6848 | Remote Similarity | NPD3617 | Approved |
0.6848 | Remote Similarity | NPD5784 | Clinical (unspecified phase) |
0.6847 | Remote Similarity | NPD8133 | Approved |
0.6822 | Remote Similarity | NPD6008 | Approved |
0.6818 | Remote Similarity | NPD5215 | Approved |
0.6818 | Remote Similarity | NPD5217 | Approved |
0.6818 | Remote Similarity | NPD5216 | Approved |
0.6814 | Remote Similarity | NPD6009 | Approved |
0.6814 | Remote Similarity | NPD6317 | Approved |
0.6807 | Remote Similarity | NPD7736 | Approved |
0.6804 | Remote Similarity | NPD4138 | Approved |
0.6804 | Remote Similarity | NPD5205 | Approved |
0.6804 | Remote Similarity | NPD4688 | Approved |
0.6804 | Remote Similarity | NPD4689 | Approved |
0.6804 | Remote Similarity | NPD4623 | Approved |
0.6804 | Remote Similarity | NPD4519 | Discontinued |
0.6804 | Remote Similarity | NPD4690 | Approved |
0.6804 | Remote Similarity | NPD4693 | Phase 3 |
0.6783 | Remote Similarity | NPD6319 | Approved |
0.678 | Remote Similarity | NPD7507 | Approved |
0.6754 | Remote Similarity | NPD6314 | Approved |
0.6754 | Remote Similarity | NPD6313 | Approved |
0.6727 | Remote Similarity | NPD5134 | Clinical (unspecified phase) |
0.6727 | Remote Similarity | NPD5955 | Clinical (unspecified phase) |
0.6727 | Remote Similarity | NPD5135 | Approved |
0.6727 | Remote Similarity | NPD5169 | Approved |
0.6703 | Remote Similarity | NPD3703 | Phase 2 |
0.6702 | Remote Similarity | NPD5368 | Approved |
0.6702 | Remote Similarity | NPD8259 | Clinical (unspecified phase) |
0.6701 | Remote Similarity | NPD1694 | Approved |
0.6697 | Remote Similarity | NPD5345 | Clinical (unspecified phase) |
0.6695 | Remote Similarity | NPD7492 | Approved |
0.6667 | Remote Similarity | NPD5127 | Approved |
0.6667 | Remote Similarity | NPD5208 | Approved |
0.6667 | Remote Similarity | NPD6001 | Approved |
0.6639 | Remote Similarity | NPD6616 | Approved |
0.6638 | Remote Similarity | NPD6059 | Approved |
0.6638 | Remote Similarity | NPD6054 | Approved |
0.6634 | Remote Similarity | NPD7637 | Suspended |
0.6634 | Remote Similarity | NPD5693 | Phase 1 |
0.6634 | Remote Similarity | NPD6050 | Approved |
0.6633 | Remote Similarity | NPD5280 | Approved |
0.6633 | Remote Similarity | NPD5690 | Phase 2 |
0.6633 | Remote Similarity | NPD4694 | Approved |
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.