Natural Product: NPC290294
Natural Product ID:   | NPC290294 |
Common Name*:   | QAPQWXBHYXLWTP-USOFNBIVSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | QAPQWXBHYXLWTP-USOFNBIVSA-N |
Standard InCHI:   | InChI=1S/C21H20O11/c1-29-9-5-12(25)15-13(6-9)30-19(8-2-3-10(23)11(24)4-8)20(17(15)27)32-21-18(28)16(26)14(7-22)31-21/h2-6,14,16,18,21-26,28H,7H2,1H3/t14-,16-,18+,21-/m0/s1 |
SMILES:   | COc1cc(c2c(c1)oc(c1ccc(c(c1)O)O)c(c2=O)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O)O
|
Synthetic Gene Cluster:   |
n.a. |
ChEMBL Identifier:   |
n.a. |
PubChem CID:   |
49766656 |
Chemical Classification**:   |
-
CHEMONTID:0000000 [Organic compounds]
-
[CHEMONTID:0000261] Phenylpropanoids and polyketides
-
[CHEMONTID:0000334] Flavonoids
[CHEMONTID:0001111] Flavonoid glycosides[CHEMONTID:0001583] Flavonoid O-glycosides[CHEMONTID:0003531] Flavonoid-3-O-glycosides
|
*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.
  Species Source
Organism ID |
Organism Name |
Taxonomy Level |
Family |
SuperKingdom |
Isolation Part |
Collection Location |
Collection Time |
Reference |
NPO21072 |
Rhododendron dauricum |
Species |
Ericaceae |
Eukaryota |
n.a. |
whole plant |
n.a. |
DOI[10.1007/BF02329610] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
n.a. |
leaf |
n.a. |
DOI[10.1016/j.foodchem.2010.03.088] |
NPO782 |
Viola tricolor |
Species |
Violaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
DOI[10.1016/S0040-4039(00)90113-8] |
NPO3057 |
Polygonum aviculare |
Species |
Polygonaceae |
Eukaryota |
n.a. |
whole plant |
n.a. |
DOI[10.1016/S1572-557X(05)02007-6] |
NPO20323 |
Saururus chinensis |
Species |
Saururaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[10924192] |
NPO11391 |
Polygonum cuspidatum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[11076555] |
NPO11391 |
Polygonum cuspidatum |
Species |
Polygonaceae |
Eukaryota |
Roots |
n.a. |
n.a. |
PMID[11459643] |
NPO20323 |
Saururus chinensis |
Species |
Saururaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[11754613] |
NPO20323 |
Saururus chinensis |
Species |
Saururaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[14750033] |
NPO782 |
Viola tricolor |
Species |
Violaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[14987049] |
NPO11391 |
Polygonum cuspidatum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[1517743] |
NPO21072 |
Rhododendron dauricum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[15270561] |
NPO20323 |
Saururus chinensis |
Species |
Saururaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[15482936] |
NPO25870 |
Vaccinium vitis-idaea |
Species |
Ericaceae |
Eukaryota |
n.a. |
fruit |
n.a. |
PMID[16417304] |
NPO20323 |
Saururus chinensis |
Species |
Saururaceae |
Eukaryota |
roots |
n.a. |
n.a. |
PMID[18841903] |
NPO19755 |
Artemisia anomala |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[20000780] |
NPO17759 |
Rhododendron mucronulatum |
Species |
Ericaceae |
Eukaryota |
n.a. |
stem |
n.a. |
PMID[21443171] |
NPO20323 |
Saururus chinensis |
Species |
Saururaceae |
Eukaryota |
Roots |
n.a. |
n.a. |
PMID[24359277] |
NPO20323 |
Saururus chinensis |
Species |
Saururaceae |
Eukaryota |
Aerial Parts |
n.a. |
n.a. |
PMID[24387347] |
NPO3186 |
Loranthus parasiticus |
Species |
Loranthaceae |
Eukaryota |
n.a. |
fruit |
n.a. |
PMID[24467533] |
NPO3186 |
Loranthus parasiticus |
Species |
Loranthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[24467533] |
NPO20323 |
Saururus chinensis |
Species |
Saururaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[31642320] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[31738062] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[4013523] |
NPO11391 |
Polygonum cuspidatum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[8277318] |
NPO3057 |
Polygonum aviculare |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[Article] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
Leaf |
n.a. |
n.a. |
Database[FooDB] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
Plant |
n.a. |
n.a. |
Database[FooDB] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
Seed |
n.a. |
n.a. |
Database[FooDB] |
NPO25870 |
Vaccinium vitis-idaea |
Species |
Ericaceae |
Eukaryota |
Fruits |
n.a. |
|
Database[FooDB] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
|
Database[FooDB] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
|
n.a. |
n.a. |
Database[FooDB] |
NPO25870 |
Vaccinium vitis-idaea |
Species |
Ericaceae |
Eukaryota |
|
n.a. |
n.a. |
Database[FooDB] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
Fruit |
n.a. |
n.a. |
Database[FooDB] |
NPO20323 |
Saururus chinensis |
Species |
Saururaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO11391 |
Polygonum cuspidatum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO19755 |
Artemisia anomala |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO3186 |
Loranthus parasiticus |
Species |
Loranthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO27678 |
Boehmeria platanifolia |
Species |
Urticaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO22819 |
Rodgersia podophylla |
Species |
Saxifragaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO17759 |
Rhododendron mucronulatum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO3057 |
Polygonum aviculare |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO21072 |
Rhododendron dauricum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO782 |
Viola tricolor |
Species |
Violaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO25870 |
Vaccinium vitis-idaea |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO31178 |
Polygonum polystachyum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
Fruits |
n.a. |
|
Database[Phenol-Explorer] |
NPO782 |
Viola tricolor |
Species |
Violaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO3057 |
Polygonum aviculare |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO22819 |
Rodgersia podophylla |
Species |
Saxifragaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO20323 |
Saururus chinensis |
Species |
Saururaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO1801 |
Koenigia polystachya |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO3186 |
Loranthus parasiticus |
Species |
Loranthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO25870 |
Vaccinium vitis-idaea |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO27678 |
Boehmeria platanifolia |
Species |
Urticaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21072 |
Rhododendron dauricum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO2109 |
Persicaria amphibia |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO17759 |
Rhododendron mucronulatum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO19755 |
Artemisia anomala |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO11391 |
Polygonum cuspidatum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO19755 |
Artemisia anomala |
Species |
Asteraceae |
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] |
NPO3186 |
Loranthus parasiticus |
Species |
Loranthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO11391 |
Polygonum cuspidatum |
Species |
Polygonaceae |
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] |
NPO3057 |
Polygonum aviculare |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO11391 |
Polygonum cuspidatum |
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] |
NPO20323 |
Saururus chinensis |
Species |
Saururaceae |
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] |
NPO25870 |
Vaccinium vitis-idaea |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22819 |
Rodgersia podophylla |
Species |
Saxifragaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO1801 |
Koenigia polystachya |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO11391 |
Polygonum cuspidatum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO2109 |
Persicaria amphibia |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17759 |
Rhododendron mucronulatum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21072 |
Rhododendron dauricum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19755 |
Artemisia anomala |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO27678 |
Boehmeria platanifolia |
Species |
Urticaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO3359 |
Psidium guajava |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO3186 |
Loranthus parasiticus |
Species |
Loranthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO782 |
Viola tricolor |
Species |
Violaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20323 |
Saururus chinensis |
Species |
Saururaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
  NP Quantity Composition/Concentration
Organism ID |
NP ID |
Organism Material Preparation |
Organism Part |
NP Quantity (Standard) |
NP Quantity (Minimum) |
NP Quantity (Maximum) |
Quantity Unit |
Reference |
☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
  Biological Activity
Target ID |
Target Type |
Target Name |
Target Organism |
Activity Type |
Activity Relation |
Value |
Unit |
Reference |
☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.
  Chemically structural similarity: I. Similar Active Natural Products in NPASS
Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
●  The left chart: Distribution of similarity level between NPC290294 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 424 |
0.1-0.2 | 1766 |
0.2-0.3 | 3935 |
0.3-0.4 | 9281 |
0.4-0.5 | 9130 |
0.5-0.6 | 4160 |
0.6-0.7 | 5250 |
0.7-0.8 | 5458 |
0.8-0.85 | 1759 |
0.85-0.9 | 1188 |
0.9-0.95 | 322 |
0.95-1 | 24 |
Similarity Score |
Similarity Level |
Natural Product ID |
  Chemically structural similarity: II. Similar Clinical/Approved Drugs
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC290294 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 371 |
0.1-0.2 | 898 |
0.2-0.3 | 1945 |
0.3-0.4 | 2702 |
0.4-0.5 | 1845 |
0.5-0.6 | 928 |
0.6-0.7 | 305 |
0.7-0.8 | 116 |
0.8-0.85 | 15 |
0.85-0.9 | 21 |
0.9-0.95 | 3 |
0.95-1 | 1 |
Similarity Score |
Similarity Level |
Drug ID |
Developmental Stage |