Molecular Weight:   | 304.06 |
Volume:   | 285.403 |
LogP:   | 0.449 |
LogD:   | -0.142 |
LogS:   | -2.662 |
# Rotatable Bonds:   | 1 |
TPSA:   | 127.45 |
# H-Bond Aceptor:   | 7 |
# H-Bond Donor:   | 5 |
# Rings:   | 3 |
# Heavy Atoms:   | 7 |
QED Drug-Likeness Score:   | 0.501 |
Synthetic Accessibility Score:   | 3.546 |
Fsp3:   | 0.133 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 1 |
Caco-2 Permeability:   | -6.055 |
MDCK Permeability:   | 4.002155492344173e-06 |
Pgp-inhibitor:   | 0.005 |
Pgp-substrate:   | 0.016 |
Human Intestinal Absorption (HIA):   | 0.014 |
20% Bioavailability (F20%):   | 0.892 |
30% Bioavailability (F30%):   | 0.678 |
Blood-Brain-Barrier Penetration (BBB):   | 0.031 |
Plasma Protein Binding (PPB):   | 85.44282531738281% |
Volume Distribution (VD):   | 0.681 |
Pgp-substrate:   | 15.909717559814453% |
CYP1A2-inhibitor:   | 0.044 |
CYP1A2-substrate:   | 0.101 |
CYP2C19-inhibitor:   | 0.031 |
CYP2C19-substrate:   | 0.058 |
CYP2C9-inhibitor:   | 0.342 |
CYP2C9-substrate:   | 0.868 |
CYP2D6-inhibitor:   | 0.11 |
CYP2D6-substrate:   | 0.264 |
CYP3A4-inhibitor:   | 0.14 |
CYP3A4-substrate:   | 0.249 |
Clearance (CL):   | 9.517 |
Half-life (T1/2):   | 0.85 |
hERG Blockers:   | 0.07 |
Human Hepatotoxicity (H-HT):   | 0.176 |
Drug-inuced Liver Injury (DILI):   | 0.943 |
AMES Toxicity:   | 0.544 |
Rat Oral Acute Toxicity:   | 0.24 |
Maximum Recommended Daily Dose:   | 0.423 |
Skin Sensitization:   | 0.932 |
Carcinogencity:   | 0.039 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.911 |
Respiratory Toxicity:   | 0.296 |
Natural Product ID:   | NPC36835 |
Common Name*:   | Taxifolin |
IUPAC Name:   | 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one |
Synonyms:   | NSC-2801 |
Standard InCHIKey:   | CXQWRCVTCMQVQX-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H |
SMILES:   | Oc1cc2OC(c3ccc(c(c3)O)O)C(C(=O)c2c(c1)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL337309 |
PubChem CID:   |
471 |
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 |
---|---|---|---|---|---|---|---|---|
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | whole plant | n.a. | DOI[10.1007/BF02329610] |
NPO3057 | Polygonum aviculare | Species | Polygonaceae | Eukaryota | n.a. | whole plant | n.a. | DOI[10.1016/S1572-557X(05)02007-6] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[10336650] |
NPO4592 | Lippia sidoides | Species | Verbenaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11421746] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[12088434] |
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15270561] |
NPO12181 | Albizia julibrissin | Species | Fabaceae | Eukaryota | n.a. | bark | n.a. |
PMID[15283458] |
NPO12181 | Albizia julibrissin | Species | Fabaceae | Eukaryota | n.a. | stem | n.a. |
PMID[15577257] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15679315] |
NPO25611 | Smilax china | Species | Smilacaceae | Eukaryota | stems | n.a. | n.a. |
PMID[16252910] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16252923] |
NPO17782 | Inula britannica | Species | Asteraceae | Eukaryota | flowers | n.a. | n.a. |
PMID[16643020] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[17624889] |
NPO6645.1 | Picea jezoensis var. jezoensis | Varieties | Pinaceae | Eukaryota | bark | n.a. | n.a. |
PMID[17907781] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18611049] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18768384] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19476340] |
NPO6645.1 | Picea jezoensis var. jezoensis | Varieties | Pinaceae | Eukaryota | bark | n.a. | n.a. |
PMID[19646881] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19919095] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20815207] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[21319773] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | bark | n.a. |
PMID[21319773] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21319773] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | stem | n.a. |
PMID[21443171] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21707257] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21912858] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[22111577] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | flower | n.a. |
PMID[22166201] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[22207282] |
NPO18007 | Agrimonia pilosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22281186] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | flower buds and leaves | Khon Kaen province, Thailand | 2010 |
PMID[23270663] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[23642481] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23790907] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[23806866] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | Konya, Turkey | 2007-APR |
PMID[24901948] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | root bark | University of Veterinary and Pharmaceutical Sciences Brno (UVPS Brno), Brno, Czech Republic | 2011-APR |
PMID[24901948] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24948953] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25564559] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | leaves | Chungbuk, Korea | n.a. |
PMID[25935644] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[25981820] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[26462418] |
NPO25653 | Spatholobus suberectus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26690274] |
NPO9124 | Inula japonica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27276091] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | latex | n.a. |
PMID[27294120] |
NPO18007 | Agrimonia pilosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27588326] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29154541] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | Root barks | n.a. | n.a. |
PMID[3097265] |
NPO12181 | Albizia julibrissin | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9051910] |
NPO3057 | Polygonum aviculare | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Rhizome | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Essential Oil | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO12235 | Trachelospermum jasminoides | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14274 | Rhododendron mucronatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30692 | Prunus amygdalus | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9124 | Inula japonica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14834 | Trachelospermum asiaticum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24278 | Pistacia chinensis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25611 | Smilax china | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7132 | Smilax glabra | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3057 | Polygonum aviculare | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25653 | Spatholobus suberectus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18007 | Agrimonia pilosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17782 | Inula britannica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO7132 | Smilax glabra | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14274 | Rhododendron mucronatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25611 | Smilax china | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14834 | Trachelospermum asiaticum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12181 | Albizia julibrissin | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6826 | Persicaria perfoliata | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17782 | Inula britannica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25653 | Spatholobus suberectus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25716 | Persicaria orientalis | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24278 | Pistacia chinensis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23213 | Bistorta officinalis | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12235 | Trachelospermum jasminoides | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18007 | Agrimonia pilosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3057 | Polygonum aviculare | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9124 | Inula japonica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12235 | Trachelospermum jasminoides | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24278 | Pistacia chinensis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30692 | Prunus amygdalus | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17782 | Inula britannica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25653 | Spatholobus suberectus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7132 | Smilax glabra | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18007 | Agrimonia pilosa | Species | Rosaceae | 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] |
NPO25611 | Smilax china | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9124 | Inula japonica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14274 | Rhododendron mucronatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12181 | Albizia julibrissin | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7132 | Smilax glabra | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO6826 | Persicaria perfoliata | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18007 | Agrimonia pilosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26378 | Bistorta manshuriensis | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25611 | Smilax china | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9124 | Inula japonica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25653 | Spatholobus suberectus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23213 | Bistorta officinalis | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17782 | Inula britannica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12235 | Trachelospermum jasminoides | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12181 | Albizia julibrissin | Species | Fabaceae | 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] |
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14834 | Trachelospermum asiaticum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25716 | Persicaria orientalis | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO6645.1 | Picea jezoensis var. jezoensis | Varieties | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25653 | Spatholobus suberectus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6826 | Persicaria perfoliata | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25611 | Smilax china | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26378 | Bistorta manshuriensis | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18007 | Agrimonia pilosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9124 | Inula japonica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17782 | Inula britannica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4592 | Lippia sidoides | Species | Verbenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12181 | Albizia julibrissin | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14834 | Trachelospermum asiaticum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12235 | Trachelospermum jasminoides | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14274 | Rhododendron mucronatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7132 | Smilax glabra | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24278 | Pistacia chinensis | Species | Anacardiaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT1315 | Individual Protein | Adenosine A1 receptor | Rattus norvegicus | Displacement | < | 10.0 | % | PMID[475364] |
NPT218 | Individual Protein | Adenosine A3 receptor | Homo sapiens | Ki | = | 34100.0 | nM | PMID[475364] |
NPT116 | Cell Line | HL-60 | Homo sapiens | IC50 | > | 10.0 | ug.mL-1 | PMID[475365] |
NPT1577 | Cell Line | SW1573 | Homo sapiens | IC50 | > | 10.0 | ug.mL-1 | PMID[475365] |
NPT404 | Cell Line | CCRF-CEM | Homo sapiens | IC50 | > | 10.0 | ug.mL-1 | PMID[475365] |
NPT91 | Cell Line | KB | Homo sapiens | ED50 | = | 40.0 | ug ml-1 | PMID[475367] |
NPT71 | Cell Line | HEK293 | Homo sapiens | FC | = | 1.3 | n.a. | PMID[475369] |
NPT47 | Individual Protein | ATP-dependent DNA helicase Q1 | Homo sapiens | Potency | = | 35481.3 | nM | PMID[475373] |
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 8912.5 | nM | PMID[475374] |
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 10000.0 | nM | PMID[475373] |
NPT442 | Individual Protein | Ferritin light chain | Equus caballus | Potency | = | 31622.8 | nM | PMID[475374] |
NPT51 | Individual Protein | Microtubule-associated protein tau | Homo sapiens | Potency | = | 15848.9 | nM | PMID[475373] |
NPT58 | Individual Protein | Bloom syndrome protein | Homo sapiens | Potency | = | 4466.8 | nM | PMID[475374] |
NPT151 | Individual Protein | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Homo sapiens | Potency | = | 3548.1 | nM | PMID[475374] |
NPT59 | Individual Protein | DNA polymerase beta | Homo sapiens | Potency | = | 1888.8 | nM | PMID[475374] |
NPT109 | Individual Protein | Cytochrome P450 3A4 | Homo sapiens | Potency | = | 25118.9 | nM | PMID[475373] |
NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | = | 31622.8 | nM | PMID[475374] |
NPT242 | Individual Protein | Dopamine D1 receptor | Homo sapiens | Potency | n.a. | 36.6 | nM | PMID[475375] |
NPT5 | Individual Protein | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Homo sapiens | Potency | n.a. | 1000.0 | nM | PMID[475375] |
NPT62 | Individual Protein | 6-phospho-1-fructokinase | Trypanosoma brucei | Potency | n.a. | 9528.3 | nM | PMID[475375] |
NPT135 | Individual Protein | Chromobox protein homolog 1 | Homo sapiens | Potency | n.a. | 8.4 | nM | PMID[475375] |
NPT534 | Individual Protein | Phosphoglycerate kinase, glycosomal | Trypanosoma brucei brucei | Potency | n.a. | 26854.5 | nM | PMID[475375] |
NPT199 | Individual Protein | DNA polymerase kappa | Homo sapiens | Potency | n.a. | 5972.8 | nM | PMID[475375] |
NPT199 | Individual Protein | DNA polymerase kappa | Homo sapiens | Potency | n.a. | 1584.9 | nM | PMID[475378] |
NPT71 | Cell Line | HEK293 | Homo sapiens | Potency | n.a. | 1299.0 | nM | PMID[475375] |
NPT2681 | Individual Protein | Glycogen phosphorylase, muscle form | Oryctolagus cuniculus | IC50 | = | 20900.0 | nM | PMID[475380] |
NPT2681 | Individual Protein | Glycogen phosphorylase, muscle form | Oryctolagus cuniculus | IC50 | = | 4800.0 | nM | PMID[475380] |
NPT104 | Individual Protein | Cerebroside-sulfatase | Homo sapiens | Potency | n.a. | 239.3 | nM | PMID[475375] |
NPT49 | Individual Protein | DNA-(apurinic or apyrimidinic site) lyase | Homo sapiens | Potency | n.a. | 28183.8 | nM | PMID[475374] |
NPT49 | Individual Protein | DNA-(apurinic or apyrimidinic site) lyase | Homo sapiens | Potency | n.a. | 28183.8 | nM | PMID[475373] |
NPT2 | Others | Unspecified | ID50 | = | 2.43 | uM | PMID[475366] | |
NPT2 | Others | Unspecified | ID50 | = | 2.46 | uM | PMID[475366] | |
NPT2 | Others | Unspecified | FC | = | 10.0 | n.a. | PMID[475366] | |
NPT967 | Individual Protein | Xanthine dehydrogenase | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[475368] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 1730.0 | nM | PMID[475368] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 12589.25 | nM | PMID[475371] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 15848.93 | nM | PMID[475371] |
NPT2 | Others | Unspecified | IC50 | = | 19500.0 | nM | PMID[475372] | |
NPT197 | Protein-Protein Interaction | Menin/Histone-lysine N-methyltransferase MLL | Homo sapiens | Potency | = | 39810.7 | nM | PMID[475373] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | = | 14125.4 | nM | PMID[475374] |
NPT312 | Organism | Saccharomyces cerevisiae | Saccharomyces cerevisiae | Potency | = | 3662.6 | nM | PMID[475375] |
NPT93 | Individual Protein | Survival motor neuron protein | Homo sapiens | Potency | = | 35481.3 | nM | PMID[475374] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | = | 12589.3 | nM | PMID[475374] |
NPT794 | Individual Protein | Endonuclease 4 | Escherichia coli K-12 | Potency | = | 25118.9 | nM | PMID[475374] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | = | 15848.9 | nM | PMID[475374] |
NPT796 | Individual Protein | Peripheral myelin protein 22 | Homo sapiens | Potency | = | 75686.3 | nM | PMID[475376] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | = | 8912.5 | nM | PMID[475374] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | = | 19952.6 | nM | PMID[475374] |
NPT2 | Others | Unspecified | Potency | = | 39810.7 | nM | PMID[475373] | |
NPT7 | Individual Protein | Thioredoxin reductase 1, cytoplasmic | Rattus norvegicus | Potency | n.a. | 8436.8 | nM | PMID[475375] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 20.8 | nM | PMID[475376] |
NPT755 | Individual Protein | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Homo sapiens | Potency | n.a. | 6012.0 | nM | PMID[475375] |
NPT803 | Individual Protein | Flap endonuclease 1 | Homo sapiens | Potency | n.a. | 2667.9 | nM | PMID[475375] |
NPT870 | Individual Protein | Lymphocyte differentiation antigen CD38 | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[475377] |
NPT8 | Individual Protein | DNA polymerase iota | Homo sapiens | Potency | n.a. | 3981.1 | nM | PMID[475374] |
NPT7 | Individual Protein | Thioredoxin reductase 1, cytoplasmic | Rattus norvegicus | Potency | n.a. | 37685.8 | nM | PMID[475376] |
NPT698 | Individual Protein | Regulator of G-protein signaling 4 | Homo sapiens | Potency | n.a. | 26679.5 | nM | PMID[475375] |
NPT9 | Individual Protein | DNA polymerase eta | Homo sapiens | Potency | n.a. | 5623.4 | nM | PMID[475374] |
NPT2 | Others | Unspecified | Potency | n.a. | 6510.4 | nM | PMID[475379] | |
NPT2 | Others | Unspecified | Potency | n.a. | 6510.4 | nM | PMID[475373] | |
NPT2 | Others | Unspecified | Potency | n.a. | 6510.4 | nM | PMID[475375] | |
NPT2 | Others | Unspecified | Potency | n.a. | 6510.4 | nM | PMID[475376] | |
NPT888 | Individual Protein | 78 kDa glucose-regulated protein | Homo sapiens | Potency | n.a. | 28183.8 | nM | PMID[475378] |
NPT22906 | PROTEIN COMPLEX | Urease subunit alpha/Urease subunit beta | Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) | IC50 | = | 43700.0 | nM | PMID[475382] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 54960.0 | nM | PMID[475383] |
NPT757 | Organism | Plasmodium falciparum 3D7 | Plasmodium falciparum 3D7 | IC50 | = | 48170.0 | nM | PMID[475383] |
NPT2 | Others | Unspecified | IC50 | = | 56920.0 | nM | PMID[475383] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | n.a. | 23694.5 | nM | PMID[475384] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | n.a. | 6.0 | nM | PMID[475384] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | n.a. | 13324.4 | nM | PMID[475384] |
NPT2 | Others | Unspecified | Inhibition | > | 40.0 | % | PMID[475385] | |
NPT2 | Others | Unspecified | IC50 | = | 5900.0 | nM | PMID[475386] | |
NPT2 | Others | Unspecified | IC50 | = | 12500.0 | nM | PMID[475386] |
☑ 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 NPC36835 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 | NPC246162 |
1.0 | High Similarity | NPC9743 |
1.0 | High Similarity | NPC260491 |
1.0 | High Similarity | NPC61506 |
1.0 | High Similarity | NPC240476 |
0.9932 | High Similarity | NPC256346 |
0.9932 | High Similarity | NPC246328 |
0.9932 | High Similarity | NPC27532 |
0.9932 | High Similarity | NPC325028 |
0.9863 | High Similarity | NPC19721 |
0.9797 | High Similarity | NPC326037 |
0.9797 | High Similarity | NPC13858 |
0.9797 | High Similarity | NPC320825 |
0.9797 | High Similarity | NPC201837 |
0.9732 | High Similarity | NPC52530 |
0.9724 | High Similarity | NPC294852 |
0.9724 | High Similarity | NPC188679 |
0.9724 | High Similarity | NPC321011 |
0.9724 | High Similarity | NPC218569 |
0.9667 | High Similarity | NPC22192 |
0.9664 | High Similarity | NPC471500 |
0.9664 | High Similarity | NPC250922 |
0.9662 | High Similarity | NPC141212 |
0.9658 | High Similarity | NPC1612 |
0.9658 | High Similarity | NPC183959 |
0.9655 | High Similarity | NPC21835 |
0.9603 | High Similarity | NPC263449 |
0.9603 | High Similarity | NPC287328 |
0.9603 | High Similarity | NPC282009 |
0.9603 | High Similarity | NPC470183 |
0.96 | High Similarity | NPC471515 |
0.96 | High Similarity | NPC471479 |
0.9595 | High Similarity | NPC236637 |
0.9595 | High Similarity | NPC302950 |
0.9595 | High Similarity | NPC219582 |
0.9539 | High Similarity | NPC308992 |
0.9539 | High Similarity | NPC471499 |
0.9539 | High Similarity | NPC289771 |
0.9533 | High Similarity | NPC474638 |
0.953 | High Similarity | NPC18727 |
0.9527 | High Similarity | NPC204515 |
0.9517 | High Similarity | NPC142731 |
0.9517 | High Similarity | NPC279417 |
0.9517 | High Similarity | NPC326506 |
0.9517 | High Similarity | NPC49130 |
0.9517 | High Similarity | NPC4152 |
0.9517 | High Similarity | NPC306607 |
0.9517 | High Similarity | NPC62290 |
0.9517 | High Similarity | NPC208176 |
0.9474 | High Similarity | NPC471744 |
0.9474 | High Similarity | NPC470326 |
0.947 | High Similarity | NPC474055 |
0.947 | High Similarity | NPC472598 |
0.947 | High Similarity | NPC67876 |
0.9467 | High Similarity | NPC321779 |
0.9456 | High Similarity | NPC3036 |
0.9456 | High Similarity | NPC119059 |
0.9452 | High Similarity | NPC1940 |
0.9452 | High Similarity | NPC20791 |
0.9452 | High Similarity | NPC179271 |
0.9452 | High Similarity | NPC148011 |
0.9416 | High Similarity | NPC472625 |
0.9412 | High Similarity | NPC112418 |
0.9412 | High Similarity | NPC173137 |
0.9408 | High Similarity | NPC53545 |
0.9408 | High Similarity | NPC55738 |
0.9408 | High Similarity | NPC117418 |
0.9404 | High Similarity | NPC255106 |
0.9404 | High Similarity | NPC291878 |
0.9404 | High Similarity | NPC35038 |
0.9404 | High Similarity | NPC195796 |
0.9404 | High Similarity | NPC278778 |
0.9404 | High Similarity | NPC235165 |
0.94 | High Similarity | NPC192083 |
0.94 | High Similarity | NPC213896 |
0.9396 | High Similarity | NPC125062 |
0.9396 | High Similarity | NPC252933 |
0.9396 | High Similarity | NPC54394 |
0.9396 | High Similarity | NPC200740 |
0.9392 | High Similarity | NPC105512 |
0.9392 | High Similarity | NPC270465 |
0.9392 | High Similarity | NPC87125 |
0.9388 | High Similarity | NPC176869 |
0.9388 | High Similarity | NPC95864 |
0.9388 | High Similarity | NPC3779 |
0.9388 | High Similarity | NPC44721 |
0.9388 | High Similarity | NPC40086 |
0.9388 | High Similarity | NPC476182 |
0.9388 | High Similarity | NPC211466 |
0.9388 | High Similarity | NPC74881 |
0.9388 | High Similarity | NPC51443 |
0.9388 | High Similarity | NPC122828 |
0.9355 | High Similarity | NPC7688 |
0.9355 | High Similarity | NPC72787 |
0.9355 | High Similarity | NPC58223 |
0.9355 | High Similarity | NPC7154 |
0.9355 | High Similarity | NPC36916 |
0.9355 | High Similarity | NPC36 |
0.9355 | High Similarity | NPC125039 |
0.9351 | High Similarity | NPC471745 |
0.9351 | High Similarity | NPC211107 |
0.9342 | High Similarity | NPC99597 |
0.9342 | High Similarity | NPC162869 |
0.9342 | High Similarity | NPC27337 |
0.9342 | High Similarity | NPC156057 |
0.9342 | High Similarity | NPC210084 |
0.9342 | High Similarity | NPC475267 |
0.9342 | High Similarity | NPC474208 |
0.9342 | High Similarity | NPC48208 |
0.9342 | High Similarity | NPC291508 |
0.9342 | High Similarity | NPC474836 |
0.9338 | High Similarity | NPC477503 |
0.9338 | High Similarity | NPC470327 |
0.9338 | High Similarity | NPC45849 |
0.9338 | High Similarity | NPC200761 |
0.9338 | High Similarity | NPC67396 |
0.9333 | High Similarity | NPC199100 |
0.9333 | High Similarity | NPC279989 |
0.9333 | High Similarity | NPC55205 |
0.9333 | High Similarity | NPC180234 |
0.9333 | High Similarity | NPC472912 |
0.9333 | High Similarity | NPC260979 |
0.9333 | High Similarity | NPC106976 |
0.9333 | High Similarity | NPC120537 |
0.9333 | High Similarity | NPC82325 |
0.9329 | High Similarity | NPC188871 |
0.9329 | High Similarity | NPC61620 |
0.9329 | High Similarity | NPC62042 |
0.9329 | High Similarity | NPC338131 |
0.9329 | High Similarity | NPC149127 |
0.9329 | High Similarity | NPC29231 |
0.9329 | High Similarity | NPC286342 |
0.9324 | High Similarity | NPC272721 |
0.9324 | High Similarity | NPC43669 |
0.9324 | High Similarity | NPC196277 |
0.9324 | High Similarity | NPC276930 |
0.932 | High Similarity | NPC169749 |
0.9315 | High Similarity | NPC279121 |
0.9295 | High Similarity | NPC471213 |
0.9286 | High Similarity | NPC474038 |
0.9286 | High Similarity | NPC472632 |
0.9286 | High Similarity | NPC472634 |
0.9286 | High Similarity | NPC26326 |
0.9286 | High Similarity | NPC142252 |
0.9286 | High Similarity | NPC158188 |
0.9281 | High Similarity | NPC152904 |
0.9276 | High Similarity | NPC470328 |
0.9276 | High Similarity | NPC209614 |
0.9276 | High Similarity | NPC24640 |
0.9276 | High Similarity | NPC472626 |
0.9272 | High Similarity | NPC179126 |
0.9272 | High Similarity | NPC469550 |
0.9272 | High Similarity | NPC270620 |
0.9272 | High Similarity | NPC88645 |
0.9272 | High Similarity | NPC298692 |
0.9272 | High Similarity | NPC78326 |
0.9272 | High Similarity | NPC167091 |
0.9272 | High Similarity | NPC236223 |
0.9272 | High Similarity | NPC292214 |
0.9272 | High Similarity | NPC74924 |
0.9272 | High Similarity | NPC206238 |
0.9272 | High Similarity | NPC271779 |
0.9267 | High Similarity | NPC262039 |
0.9267 | High Similarity | NPC262038 |
0.9267 | High Similarity | NPC251110 |
0.9267 | High Similarity | NPC254412 |
0.9267 | High Similarity | NPC28274 |
0.9267 | High Similarity | NPC50403 |
0.9267 | High Similarity | NPC260895 |
0.9267 | High Similarity | NPC278476 |
0.9267 | High Similarity | NPC31363 |
0.9267 | High Similarity | NPC225731 |
0.9267 | High Similarity | NPC133953 |
0.9267 | High Similarity | NPC319910 |
0.9262 | High Similarity | NPC223579 |
0.9262 | High Similarity | NPC287101 |
0.9262 | High Similarity | NPC183950 |
0.9262 | High Similarity | NPC137062 |
0.9262 | High Similarity | NPC159103 |
0.9262 | High Similarity | NPC52005 |
0.9262 | High Similarity | NPC195351 |
0.9257 | High Similarity | NPC108406 |
0.9257 | High Similarity | NPC77378 |
0.9252 | High Similarity | NPC70136 |
0.9247 | High Similarity | NPC175013 |
0.9241 | High Similarity | NPC182421 |
0.9236 | High Similarity | NPC42892 |
0.9236 | High Similarity | NPC160156 |
0.9236 | High Similarity | NPC92565 |
0.9236 | High Similarity | NPC260266 |
0.9231 | High Similarity | NPC277205 |
0.9231 | High Similarity | NPC224280 |
0.9231 | High Similarity | NPC62261 |
0.9231 | High Similarity | NPC475888 |
0.9226 | High Similarity | NPC127782 |
0.9226 | High Similarity | NPC472635 |
0.9226 | High Similarity | NPC300537 |
0.9226 | High Similarity | NPC472964 |
0.9226 | High Similarity | NPC474033 |
0.9226 | High Similarity | NPC476247 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC36835 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 |
---|---|---|---|
0.9595 | High Similarity | NPD1934 | Approved |
0.9452 | High Similarity | NPD1512 | Approved |
0.94 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.9355 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.9355 | High Similarity | NPD6166 | Phase 2 |
0.9355 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.9315 | High Similarity | NPD1511 | Approved |
0.9034 | High Similarity | NPD1552 | Clinical (unspecified phase) |
0.9034 | High Similarity | NPD1550 | Clinical (unspecified phase) |
0.9026 | High Similarity | NPD3882 | Suspended |
0.902 | High Similarity | NPD2801 | Approved |
0.8973 | High Similarity | NPD1549 | Phase 2 |
0.8944 | High Similarity | NPD6797 | Phase 2 |
0.8889 | High Similarity | NPD7251 | Discontinued |
0.8882 | High Similarity | NPD7074 | Phase 3 |
0.8875 | High Similarity | NPD3818 | Discontinued |
0.8839 | High Similarity | NPD3817 | Phase 2 |
0.8834 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.8824 | High Similarity | NPD4380 | Phase 2 |
0.882 | High Similarity | NPD7054 | Approved |
0.8782 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8765 | High Similarity | NPD7472 | Approved |
0.8742 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.8726 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.8726 | High Similarity | NPD7075 | Discontinued |
0.872 | High Similarity | NPD7808 | Phase 3 |
0.8654 | High Similarity | NPD7096 | Clinical (unspecified phase) |
0.8639 | High Similarity | NPD1510 | Phase 2 |
0.8621 | High Similarity | NPD1612 | Clinical (unspecified phase) |
0.8621 | High Similarity | NPD1613 | Approved |
0.8598 | High Similarity | NPD7993 | Clinical (unspecified phase) |
0.8476 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.8471 | Intermediate Similarity | NPD6801 | Discontinued |
0.8431 | Intermediate Similarity | NPD6799 | Approved |
0.8385 | Intermediate Similarity | NPD5494 | Approved |
0.8367 | Intermediate Similarity | NPD943 | Approved |
0.8367 | Intermediate Similarity | NPD1240 | Approved |
0.8365 | Intermediate Similarity | NPD5402 | Approved |
0.8345 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.8333 | Intermediate Similarity | NPD2796 | Approved |
0.8302 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8276 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.8269 | Intermediate Similarity | NPD5403 | Approved |
0.8258 | Intermediate Similarity | NPD5401 | Approved |
0.8255 | Intermediate Similarity | NPD1607 | Approved |
0.825 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8228 | Intermediate Similarity | NPD6599 | Discontinued |
0.8187 | Intermediate Similarity | NPD7819 | Suspended |
0.8144 | Intermediate Similarity | NPD5844 | Phase 1 |
0.811 | Intermediate Similarity | NPD1247 | Approved |
0.811 | Intermediate Similarity | NPD6959 | Discontinued |
0.8107 | Intermediate Similarity | NPD6559 | Discontinued |
0.8098 | Intermediate Similarity | NPD919 | Approved |
0.8063 | Intermediate Similarity | NPD7411 | Suspended |
0.8061 | Intermediate Similarity | NPD6232 | Discontinued |
0.8026 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.8025 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8024 | Intermediate Similarity | NPD7473 | Discontinued |
0.7987 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7976 | Intermediate Similarity | NPD3751 | Discontinued |
0.7974 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7947 | Intermediate Similarity | NPD230 | Phase 1 |
0.7919 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7904 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7885 | Intermediate Similarity | NPD3750 | Approved |
0.7844 | Intermediate Similarity | NPD3787 | Discontinued |
0.7834 | Intermediate Similarity | NPD6190 | Approved |
0.7818 | Intermediate Similarity | NPD3749 | Approved |
0.7771 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7764 | Intermediate Similarity | NPD1653 | Approved |
0.7751 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.774 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7712 | Intermediate Similarity | NPD447 | Suspended |
0.7707 | Intermediate Similarity | NPD2800 | Approved |
0.7651 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7632 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7628 | Intermediate Similarity | NPD2935 | Discontinued |
0.7619 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7598 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7595 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7593 | Intermediate Similarity | NPD920 | Approved |
0.7593 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7588 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7578 | Intermediate Similarity | NPD2533 | Approved |
0.7578 | Intermediate Similarity | NPD2534 | Approved |
0.7578 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7578 | Intermediate Similarity | NPD2532 | Approved |
0.7574 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7564 | Intermediate Similarity | NPD3748 | Approved |
0.7562 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.755 | Intermediate Similarity | NPD9494 | Approved |
0.7547 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7533 | Intermediate Similarity | NPD1203 | Approved |
0.7516 | Intermediate Similarity | NPD6099 | Approved |
0.7516 | Intermediate Similarity | NPD6100 | Approved |
0.7514 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7484 | Intermediate Similarity | NPD1243 | Approved |
0.7484 | Intermediate Similarity | NPD1933 | Approved |
0.7469 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7468 | Intermediate Similarity | NPD2344 | Approved |
0.7466 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7456 | Intermediate Similarity | NPD6234 | Discontinued |
0.7452 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7443 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7432 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7407 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7405 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7403 | Intermediate Similarity | NPD6798 | Discontinued |
0.7403 | Intermediate Similarity | NPD2313 | Discontinued |
0.7401 | Intermediate Similarity | NPD8312 | Approved |
0.7401 | Intermediate Similarity | NPD8313 | Approved |
0.7394 | Intermediate Similarity | NPD3226 | Approved |
0.7389 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7386 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7374 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7365 | Intermediate Similarity | NPD37 | Approved |
0.7358 | Intermediate Similarity | NPD2346 | Discontinued |
0.7356 | Intermediate Similarity | NPD7228 | Approved |
0.7342 | Intermediate Similarity | NPD7033 | Discontinued |
0.7337 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7337 | Intermediate Similarity | NPD4965 | Approved |
0.7337 | Intermediate Similarity | NPD4966 | Approved |
0.7333 | Intermediate Similarity | NPD9269 | Phase 2 |
0.733 | Intermediate Similarity | NPD5953 | Discontinued |
0.7325 | Intermediate Similarity | NPD6651 | Approved |
0.7322 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7322 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7314 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7312 | Intermediate Similarity | NPD6780 | Approved |
0.7312 | Intermediate Similarity | NPD6777 | Approved |
0.7312 | Intermediate Similarity | NPD6776 | Approved |
0.7312 | Intermediate Similarity | NPD6779 | Approved |
0.7312 | Intermediate Similarity | NPD6778 | Approved |
0.7312 | Intermediate Similarity | NPD6781 | Approved |
0.7312 | Intermediate Similarity | NPD6782 | Approved |
0.729 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7288 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7285 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7284 | Intermediate Similarity | NPD2309 | Approved |
0.7278 | Intermediate Similarity | NPD8150 | Discontinued |
0.7267 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7261 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7261 | Intermediate Similarity | NPD6355 | Discontinued |
0.7244 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7233 | Intermediate Similarity | NPD2799 | Discontinued |
0.7222 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7219 | Intermediate Similarity | NPD1608 | Approved |
0.7219 | Intermediate Similarity | NPD9717 | Approved |
0.7208 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7196 | Intermediate Similarity | NPD7435 | Discontinued |
0.7195 | Intermediate Similarity | NPD7390 | Discontinued |
0.7186 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7173 | Intermediate Similarity | NPD7584 | Approved |
0.7161 | Intermediate Similarity | NPD6832 | Phase 2 |
0.716 | Intermediate Similarity | NPD6844 | Discontinued |
0.7152 | Intermediate Similarity | NPD1201 | Approved |
0.7152 | Intermediate Similarity | NPD422 | Phase 1 |
0.7143 | Intermediate Similarity | NPD2403 | Approved |
0.7143 | Intermediate Similarity | NPD7266 | Discontinued |
0.7126 | Intermediate Similarity | NPD5710 | Approved |
0.7126 | Intermediate Similarity | NPD5711 | Approved |
0.7118 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7105 | Intermediate Similarity | NPD7697 | Approved |
0.7105 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7105 | Intermediate Similarity | NPD7698 | Approved |
0.7101 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7099 | Intermediate Similarity | NPD2424 | Discontinued |
0.7098 | Intermediate Similarity | NPD8151 | Discontinued |
0.7089 | Intermediate Similarity | NPD4060 | Phase 1 |
0.7086 | Intermediate Similarity | NPD5242 | Approved |
0.7078 | Intermediate Similarity | NPD1470 | Approved |
0.7076 | Intermediate Similarity | NPD5353 | Approved |
0.7073 | Intermediate Similarity | NPD2354 | Approved |
0.707 | Intermediate Similarity | NPD3268 | Approved |
0.707 | Intermediate Similarity | NPD411 | Approved |
0.7068 | Intermediate Similarity | NPD7871 | Phase 2 |
0.7068 | Intermediate Similarity | NPD7870 | Phase 2 |
0.7067 | Intermediate Similarity | NPD9268 | Approved |
0.7062 | Intermediate Similarity | NPD2163 | Approved |
0.7048 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7048 | Intermediate Similarity | NPD4661 | Approved |
0.7048 | Intermediate Similarity | NPD4662 | Approved |
0.7047 | Intermediate Similarity | NPD7701 | Phase 2 |
0.7045 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7044 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7044 | Intermediate Similarity | NPD5124 | Phase 1 |
0.7043 | Intermediate Similarity | NPD6534 | Approved |
0.7043 | Intermediate Similarity | NPD6535 | Approved |
0.7039 | Intermediate Similarity | NPD1091 | Approved |
0.7037 | Intermediate Similarity | NPD1471 | Phase 3 |
0.7032 | Intermediate Similarity | NPD2798 | Approved |
0.702 | Intermediate Similarity | NPD17 | Approved |
0.7019 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7013 | Intermediate Similarity | NPD3225 | Approved |
0.7006 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7005 | Intermediate Similarity | NPD4361 | Phase 2 |
0.7005 | Intermediate Similarity | NPD4362 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD9545 | Approved |
0.6977 | Remote Similarity | NPD4288 | Approved |
0.6974 | Remote Similarity | NPD7874 | 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.