Natural Product: NPC248668
Natural Product ID:   | NPC248668 |
Common Name*:   | AKNNKSLRUQXXCZ-MUZYTARRSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | AKNNKSLRUQXXCZ-MUZYTARRSA-N |
Standard InCHI:   | InChI=1S/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)41-12-20-24(37)25(38)26(43-21(34)7-6-13-4-2-1-3-5-13)29(42-20)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2/b7-6+/t20-,24-,25+,26-,29+/m1/s1 |
SMILES:   | c1ccc(cc1)/C=C/C(=O)O[C@@H]1[C@H]([C@@H]([C@@H](COC(=O)c2cc(c(c(c2)O)O)O)O[C@H]1OC(=O)c1cc(c(c(c1)O)O)O)O)O
|
Synthetic Gene Cluster:   |
n.a. |
ChEMBL Identifier:   |
n.a. |
PubChem CID:   |
6325082 |
Chemical Classification**:   |
-
CHEMONTID:0000000 [Organic compounds]
-
[CHEMONTID:0000261] Phenylpropanoids and polyketides
-
[CHEMONTID:0000238] Tannins
|
*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 |
NPO21244 |
Delphinium nuttallianum |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[10978210] |
NPO21244 |
Delphinium nuttallianum |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[19012276] |
NPO19996 |
Caulerpa peltata |
Species |
Caulerpaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[25593390] |
NPO17336 |
Benincasa hispida |
Species |
Cucurbitaceae |
Eukaryota |
Fruit |
n.a. |
n.a. |
Database[FooDB] |
NPO17336 |
Benincasa hispida |
Species |
Cucurbitaceae |
Eukaryota |
|
n.a. |
n.a. |
Database[FooDB] |
NPO26917 |
Quercus rubra |
Species |
Fagaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO7632 |
Rheum tanguticum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO28024 |
Rheum palmatum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO20881 |
Rheum officinale |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO20144 |
Lespedeza tomentosa |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO20490 |
Erythrophleum ivorense |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO17336 |
Benincasa hispida |
Species |
Cucurbitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO11673 |
Koelreuteria paniculata |
Species |
Sapindaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO7632 |
Rheum tanguticum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO13754 |
Tanacetum coccineum |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO20144 |
Lespedeza tomentosa |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO20881 |
Rheum officinale |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO26917 |
Quercus rubra |
Species |
Fagaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21691 |
Dillenia indica |
Species |
Dilleniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO17018 |
Salvia greggii |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO2228 |
Photinia serratifolia |
Species |
Rosaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO17336 |
Benincasa hispida |
Species |
Cucurbitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO11673 |
Koelreuteria paniculata |
Species |
Sapindaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO28024 |
Rheum palmatum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO20490 |
Erythrophleum ivorense |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO28024 |
Rheum palmatum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO20881 |
Rheum officinale |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO17336 |
Benincasa hispida |
Species |
Cucurbitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO7632 |
Rheum tanguticum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO20490 |
Erythrophleum ivorense |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO11673 |
Koelreuteria paniculata |
Species |
Sapindaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO28024 |
Rheum palmatum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO20881 |
Rheum officinale |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO17336 |
Benincasa hispida |
Species |
Cucurbitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO7632 |
Rheum tanguticum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO26393.1 |
Petunia integrifolia subsp. inflata |
Subspecies |
Solanaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO26917 |
Quercus rubra |
Species |
Fagaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17018 |
Salvia greggii |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20490 |
Erythrophleum ivorense |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20625 |
Delphinium virgatum |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO24407 |
Bipolaris heveae |
Species |
Pleosporaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13754 |
Tanacetum coccineum |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20844 |
Sphaerella rosigena |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21376 |
Lupinus corymbosus |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19512 |
Gleichenia quadripartita |
Species |
Gleicheniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18867 |
Stephanitis takeyai |
Species |
Tingidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18287 |
Penicillium bilaiae |
Species |
Aspergillaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO16572 |
Rhododendron dahuricum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17568 |
Balanophora laxiflora |
Species |
Balanophoraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO14800 |
Oophaga granulifera |
Species |
Dendrobatidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19037 |
Senecio praecox |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17336 |
Benincasa hispida |
Species |
Cucurbitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19232 |
Anchusa azurea |
Species |
Boraginaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28024 |
Rheum palmatum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO11580 |
Onobrychis arenaria |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21112 |
Chaetomium carinthiacum |
Species |
Chaetomiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21691 |
Dillenia indica |
Species |
Dilleniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19671 |
Dipsacus azureus |
Species |
Caprifoliaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22675 |
Helichrysum chionosphaerum |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17856 |
Anaphalis lactea |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO10216 |
Leptocereus quadricostatus |
Species |
Cactaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO15422 |
Carduus tenuiflorus |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18144 |
Metrodorea nigra |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20353 |
Degenia velebitica |
Species |
Brassicaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20144 |
Lespedeza tomentosa |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19395 |
Nepeta granatensis |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19996 |
Caulerpa peltata |
Species |
Caulerpaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21244 |
Delphinium nuttallianum |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20223 |
Rosa pomifera |
Species |
Rosaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO14932.1 |
Dalbergia lanceolaria subsp. paniculata |
Subspecies |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13454 |
Amphorogyne spicata |
Species |
Amphorogynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21564 |
Senecio behnii |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO10359 |
Chaiturus marrubiastrum |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20881 |
Rheum officinale |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20753 |
Grangea maderaspatana |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO2228 |
Photinia serratifolia |
Species |
Rosaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20422 |
Albizia myriophylla |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20560 |
Polyporus betulinus |
Species |
Polyporaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO7632 |
Rheum tanguticum |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20947 |
Tagetes filifolia |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO14248 |
Mandragora autumnalis |
Species |
Solanaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO27737 |
Penicillium shearii |
Species |
Aspergillaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19818 |
Jacquemontia paniculata |
Species |
Convolvulaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO16142 |
Verbascum thapsiforme |
Species |
Scrophulariaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12108 |
Aizopsis selskiana |
Species |
Crassulaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13246 |
Pinalia stricta |
Species |
Orchidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19913 |
Rhynchophorus ferrugineus |
Species |
Curculionidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO11673 |
Koelreuteria paniculata |
Species |
Sapindaceae |
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 NPC248668 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 | 356 |
0.1-0.2 | 1528 |
0.2-0.3 | 3682 |
0.3-0.4 | 8234 |
0.4-0.5 | 9741 |
0.5-0.6 | 5056 |
0.6-0.7 | 6668 |
0.7-0.8 | 6087 |
0.8-0.85 | 1032 |
0.85-0.9 | 218 |
0.9-0.95 | 74 |
0.95-1 | 21 |
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 NPC248668 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 303 |
0.1-0.2 | 842 |
0.2-0.3 | 1798 |
0.3-0.4 | 2796 |
0.4-0.5 | 1952 |
0.5-0.6 | 1046 |
0.6-0.7 | 294 |
0.7-0.8 | 103 |
0.8-0.85 | 14 |
0.85-0.9 | 2 |
0.9-0.95 | 0 |
0.95-1 | 0 |
Similarity Score |
Similarity Level |
Drug ID |
Developmental Stage |