Natural Product: NPC77674
Natural Product ID:   | NPC77674 |
Common Name*:   | PHEWILLIAJUBQE-LFXZADKFSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | PHEWILLIAJUBQE-LFXZADKFSA-N |
Standard InCHI:   | InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 |
SMILES:   | COc1cc(c2c(c1)oc(c1ccc(c(c1)O)O)c(c2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O
|
Synthetic Gene Cluster:   |
n.a. |
ChEMBL Identifier:   |
n.a. |
PubChem CID:   |
14704554 |
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 |
NPO29314 |
Mangifera indica |
Species |
Anacardiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
DOI[10.1246/bcsj.30.618] |
NPO4571 |
Melia volkensii |
Species |
Meliaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[10217705] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
n.a. |
bark |
n.a. |
PMID[14727919] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
n.a. |
xylem |
n.a. |
PMID[14727919] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[14727919] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
n.a. |
leaf |
n.a. |
PMID[14727919] |
NPO29530 |
Kaempferia marginata |
Species |
Zingiberaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[16309313] |
NPO27743 |
Aaptos aaptos |
Species |
Suberitidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[17716892] |
NPO28864 |
Nauclea officinalis |
Species |
Rubiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[19299148] |
NPO29381 |
Trichilia rubescens |
Species |
Meliaceae |
Eukaryota |
leaves |
Kibale National Park, Uganda |
2000-2001 |
PMID[19299148] |
NPO7532 |
Crataegus laevigata |
Species |
Rosaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[21648406] |
NPO27743 |
Aaptos aaptos |
Species |
Suberitidae |
Eukaryota |
n.a. |
South China Sea |
n.a. |
PMID[25211032] |
NPO29314 |
Mangifera indica |
Species |
Anacardiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[27466882] |
NPO4055 |
Aspergillus unguis |
Species |
Aspergillaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[31117521] |
NPO29530 |
Kaempferia marginata |
Species |
Zingiberaceae |
Eukaryota |
Rhizomes |
n.a. |
n.a. |
PMID[31873014] |
NPO4571 |
Melia volkensii |
Species |
Meliaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[9461654] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
|
n.a. |
n.a. |
Database[FooDB] |
NPO29314 |
Mangifera indica |
Species |
Anacardiaceae |
Eukaryota |
|
n.a. |
n.a. |
Database[FooDB] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
Essential Oil |
n.a. |
n.a. |
Database[FooDB] |
NPO29314 |
Mangifera indica |
Species |
Anacardiaceae |
Eukaryota |
Flower |
n.a. |
n.a. |
Database[FooDB] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
Fruit |
n.a. |
n.a. |
Database[FooDB] |
NPO29314 |
Mangifera indica |
Species |
Anacardiaceae |
Eukaryota |
Fruit |
n.a. |
n.a. |
Database[FooDB] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
Leaf |
n.a. |
n.a. |
Database[FooDB] |
NPO29314 |
Mangifera indica |
Species |
Anacardiaceae |
Eukaryota |
Leaf |
n.a. |
n.a. |
Database[FooDB] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
Pericarp |
n.a. |
n.a. |
Database[FooDB] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
Seed |
n.a. |
n.a. |
Database[FooDB] |
NPO29314 |
Mangifera indica |
Species |
Anacardiaceae |
Eukaryota |
Seed |
n.a. |
n.a. |
Database[FooDB] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
Shoot |
n.a. |
n.a. |
Database[FooDB] |
NPO29314 |
Mangifera indica |
Species |
Anacardiaceae |
Eukaryota |
n.a. |
n.a. |
|
Database[FooDB] |
NPO29314 |
Mangifera indica |
Species |
Anacardiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO28864 |
Nauclea officinalis |
Species |
Rubiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO28949 |
Croton cumingii |
Species |
Euphorbiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO29004 |
Ruta pinnata |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO29314 |
Mangifera indica |
Species |
Anacardiaceae |
Eukaryota |
Fruits |
n.a. |
|
Database[Phenol-Explorer] |
NPO127 |
Phragmites australis |
Species |
Poaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO29530 |
Kaempferia marginata |
Species |
Zingiberaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO4055 |
Aspergillus unguis |
Species |
Aspergillaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO29314 |
Mangifera indica |
Species |
Anacardiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO28805 |
Thymus piperella |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO29004 |
Ruta pinnata |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO28864 |
Nauclea officinalis |
Species |
Rubiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO28949 |
Croton cumingii |
Species |
Euphorbiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO29344 |
Parabenzoin trilobum |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO28864 |
Nauclea officinalis |
Species |
Rubiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO29314 |
Mangifera indica |
Species |
Anacardiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO127 |
Phragmites australis |
Species |
Poaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO29047 |
Disynaphia halimifolia |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO4571 |
Melia volkensii |
Species |
Meliaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29530 |
Kaempferia marginata |
Species |
Zingiberaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29154 |
Heliotropium floridum |
Species |
Heliotropiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29276 |
Juglans nigra |
Species |
Juglandaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28864 |
Nauclea officinalis |
Species |
Rubiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29292 |
Teucrium depressum |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28971 |
Bersama yangambiensis |
Species |
Melianthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO27269 |
Annona impressivenia |
Species |
Annonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29189 |
Castanopsis sclerophylla |
Species |
Fagaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO7532 |
Crataegus laevigata |
Species |
Rosaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO4055 |
Aspergillus unguis |
Species |
Aspergillaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29415 |
Hovenia acerba |
Species |
Rhamnaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO25981 |
Crinipellis scabella |
Species |
Marasmiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO579 |
Macrozamia macdonnellii |
Species |
Zamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13818 |
Narcissus concolor |
Species |
Amaryllidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO4300 |
Pelargonium roseum |
Species |
Geraniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO27743 |
Aaptos aaptos |
Species |
Suberitidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO3744 |
Polycephalomyces nipponicus |
Species |
Ophiocordycipitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28784 |
Alseodaphne corneri |
Species |
Lauraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO127 |
Phragmites australis |
Species |
Poaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29203 |
Gymnocarpium robertianum |
Species |
Cystopteridaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO9157 |
Rubrivivax gelatinosus |
Species |
n.a. |
Bacteria |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO4244 |
Doodia picta |
Species |
Blechnaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29314 |
Mangifera indica |
Species |
Anacardiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29488 |
Sophora angustifolia |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29344 |
Parabenzoin trilobum |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29142 |
Kaunia saltensis |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29450 |
Streptomyces parvisporogenes |
Species |
Streptomycetaceae |
Bacteria |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29068 |
Papilio phorcas |
Species |
Papilionidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28805 |
Thymus piperella |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO3340 |
Fridericia chica |
Species |
Bignoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28937 |
Heterotheca grandiflora |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO1245 |
Eunicella cavolinii |
Species |
Gorgoniidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29242 |
Salvia dorrii |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28845 |
Eragrostis viscosa |
Species |
Poaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29127 |
Cystophora scalaris |
Species |
Sargassaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29225 |
Oncoba echinata |
Species |
Salicaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29381 |
Trichilia rubescens |
Species |
Meliaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28949 |
Croton cumingii |
Species |
Euphorbiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28824 |
Forsteronia refracta |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28898 |
Grewia mollis |
Species |
Malvaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29363 |
Aconitum nevadense |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29004 |
Ruta pinnata |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO1702 |
Colchicum laetum |
Species |
Colchicaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29400 |
Conocephalum japonicum |
Species |
Conocephalaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29446 |
Stevia polycephala |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO26192 |
Cordylanthus kingii |
Species |
Orobanchaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29510 |
Aulacocephalus temmincki |
Species |
Serranidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28918 |
Ophiolepis superba |
Species |
Ophiolepididae |
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 NPC77674 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 | 440 |
0.1-0.2 | 1822 |
0.2-0.3 | 4199 |
0.3-0.4 | 9805 |
0.4-0.5 | 8237 |
0.5-0.6 | 4214 |
0.6-0.7 | 5210 |
0.7-0.8 | 5295 |
0.8-0.85 | 1669 |
0.85-0.9 | 1102 |
0.9-0.95 | 496 |
0.95-1 | 208 |
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 NPC77674 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 404 |
0.1-0.2 | 944 |
0.2-0.3 | 1949 |
0.3-0.4 | 2684 |
0.4-0.5 | 1792 |
0.5-0.6 | 910 |
0.6-0.7 | 296 |
0.7-0.8 | 129 |
0.8-0.85 | 13 |
0.85-0.9 | 16 |
0.9-0.95 | 11 |
0.95-1 | 2 |
Similarity Score |
Similarity Level |
Drug ID |
Developmental Stage |