Natural Product: NPC173977
Natural Product ID:   | NPC173977 |
Common Name*:   | KPGXIKDTCNMCAR-UHFFFAOYSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | KPGXIKDTCNMCAR-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C21H10O13/c22-5-1-3(19(29)30)7(14(26)12(5)24)9-11-10-8-4(20(31)33-18(10)16(28)15(9)27)2-6(23)13(25)17(8)34-21(11)32/h1-2,22-28H,(H,29,30) |
SMILES:   | c1c(c(c2c3c4c5c(cc(c(c5oc3=O)O)O)c(=O)oc4c(c2O)O)c(c(c1O)O)O)C(=O)O
|
Synthetic Gene Cluster:   |
n.a. |
ChEMBL Identifier:   |
n.a. |
PubChem CID:   |
14503023 |
Chemical Classification**:   |
-
CHEMONTID:0000000 [Organic compounds]
-
[CHEMONTID:0000261] Phenylpropanoids and polyketides
-
[CHEMONTID:0000238] Tannins
[CHEMONTID:0001710] Hydrolyzable 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 |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
fruit |
n.a. |
DOI[10.1007/s00217-007-0799-1] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
flower |
n.a. |
DOI[10.1016/j.foodchem.2011.01.077] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[11520216] |
NPO22304 |
Morinda morindoides |
Species |
Rubiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[12542353] |
NPO20652 |
Phytolacca acinosa |
Species |
Phytolaccaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[12932140] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
Seeds |
n.a. |
n.a. |
PMID[15620261] |
NPO20779 |
Garcinia hombroniana |
Species |
Clusiaceae |
Eukaryota |
leaves |
n.a. |
n.a. |
PMID[16124765] |
NPO2687 |
Baphia bancoensis |
Species |
Fabaceae |
Eukaryota |
roots |
n.a. |
n.a. |
PMID[19007285] |
NPO12088 |
Conyza canadensis |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[20121251] |
NPO22304 |
Morinda morindoides |
Species |
Rubiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[20149652] |
NPO20842 |
Beauveria felina |
Species |
Cordycipitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[21438588] |
NPO20146 |
Cladiella krempfi |
Species |
Alcyoniidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[21861494] |
NPO20096 |
Cirsium japonicum |
Species |
Asteraceae |
Eukaryota |
n.a. |
whole plant |
n.a. |
PMID[21899269] |
NPO12088 |
Conyza canadensis |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[22612410] |
NPO20842 |
Beauveria felina |
Species |
Cordycipitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[23822585] |
NPO20842 |
Beauveria felina |
Species |
Cordycipitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[26295595] |
NPO22052 |
Aspergillus candidus |
Species |
Aspergillaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[5391291] |
NPO22304 |
Morinda morindoides |
Species |
Rubiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[7775983] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
Fruit |
n.a. |
n.a. |
Database[FooDB] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
Leaf |
n.a. |
n.a. |
Database[FooDB] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
Pericarp |
n.a. |
n.a. |
Database[FooDB] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
Root Bark |
n.a. |
n.a. |
Database[FooDB] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
Seed |
n.a. |
n.a. |
Database[FooDB] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
Stem Bark |
n.a. |
n.a. |
Database[FooDB] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
Twig |
n.a. |
n.a. |
Database[FooDB] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
|
Database[FooDB] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
|
n.a. |
n.a. |
Database[FooDB] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
Bark |
n.a. |
n.a. |
Database[FooDB] |
NPO20096 |
Cirsium japonicum |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO22976 |
Ruta microcarpa |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO16414 |
Thuja plicata |
Species |
Cupressaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO21096 |
Cardiospermum halicacabum |
Species |
Sapindaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO12088 |
Conyza canadensis |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
|
Database[Phenol-Explorer] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
Fruits |
n.a. |
|
Database[Phenol-Explorer] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21096 |
Cardiospermum halicacabum |
Species |
Sapindaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO6395 |
Phedimus kamtschaticus |
Species |
Crassulaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO22121 |
Piper arboreum |
Species |
Piperaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO16414 |
Thuja plicata |
Species |
Cupressaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO20652 |
Phytolacca acinosa |
Species |
Phytolaccaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO29466 |
Triglochin maritima |
Species |
Juncaginaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO12088 |
Conyza canadensis |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO20096 |
Cirsium japonicum |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO22976 |
Ruta microcarpa |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO22976 |
Ruta microcarpa |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO12088 |
Conyza canadensis |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO21096 |
Cardiospermum halicacabum |
Species |
Sapindaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO20096 |
Cirsium japonicum |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO20652 |
Phytolacca acinosa |
Species |
Phytolaccaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO20096 |
Cirsium japonicum |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO20652 |
Phytolacca acinosa |
Species |
Phytolaccaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO28912 |
Astragalus gummifer |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO21730 |
Pouzolzia occidentalis |
Species |
Urticaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21603 |
Eskemukerjea megacarpum |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO23010 |
Crinum defixum |
Species |
Amaryllidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21409 |
Populus angustifolia |
Species |
Salicaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20096 |
Cirsium japonicum |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28912 |
Astragalus gummifer |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22568 |
Aristolochia elegans |
Species |
Aristolochiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22893 |
Apterostigma dentigerum |
Species |
Formicidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21420 |
Phormia regina |
Species |
Calliphoridae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20652 |
Phytolacca acinosa |
Species |
Phytolaccaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22763 |
Cuphea carthagenensis |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22829 |
Ozoroa insignis |
Species |
Anacardiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12362 |
Coreopsis fasciculata |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21227 |
Aglaia elaeagnoidea |
Species |
Meliaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21096 |
Cardiospermum halicacabum |
Species |
Sapindaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20332 |
Dioscoreophyllum cumminsii |
Species |
Menispermaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20209 |
Dorstenia lindeniana |
Species |
Moraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20972 |
Oscillatoria princeps |
Species |
Oscillatoriaceae |
Bacteria |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22304 |
Morinda morindoides |
Species |
Rubiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20146 |
Cladiella krempfi |
Species |
Alcyoniidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19899 |
Crepis foetida |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22976 |
Ruta microcarpa |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21028 |
Sasa paniculata |
Species |
Poaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12088 |
Conyza canadensis |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22381 |
Euphorbia segetalis |
Species |
Euphorbiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13355 |
Selinum carvifolium |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO2780 |
Brenneria rubrifaciens |
Species |
Pectobacteriaceae |
Bacteria |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21276 |
Sedum forsteri |
Species |
Crassulaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22434 |
Cryptosporium pinicola |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21473 |
Urtica triangularis |
Species |
Urticaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29466 |
Triglochin maritima |
Species |
Juncaginaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22052 |
Aspergillus candidus |
Species |
Aspergillaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20842 |
Beauveria felina |
Species |
Cordycipitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18291 |
Idea leuconoe |
Species |
Nymphalidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21282 |
Aplidium orthium |
Species |
Polyclinidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22176 |
Lasiosiphon kraussianus |
Species |
Thymelaeaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO16414 |
Thuja plicata |
Species |
Cupressaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22509 |
Syncolostemon parviflorus |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22250 |
Parastrephia lepidophylla |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO2687 |
Baphia bancoensis |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22447 |
Sidastrum acuminatum |
Species |
Malvaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22121 |
Piper arboreum |
Species |
Piperaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20779 |
Garcinia hombroniana |
Species |
Clusiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO23953 |
Zanthoxylum monophyllum |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO6395 |
Phedimus kamtschaticus |
Species |
Crassulaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21991 |
Modiolus demissus |
Species |
Mytilidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21859 |
Centaurea nigrescens |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22315 |
Phlogacanthus thyrsiflorus |
Species |
Acanthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22635 |
Penstemon secundiflorus |
Species |
Plantaginaceae |
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 NPC173977 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 | 617 |
0.1-0.2 | 2474 |
0.2-0.3 | 5760 |
0.3-0.4 | 11163 |
0.4-0.5 | 5820 |
0.5-0.6 | 4364 |
0.6-0.7 | 5347 |
0.7-0.8 | 4890 |
0.8-0.85 | 1850 |
0.85-0.9 | 380 |
0.9-0.95 | 27 |
0.95-1 | 5 |
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 NPC173977 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 510 |
0.1-0.2 | 1154 |
0.2-0.3 | 2229 |
0.3-0.4 | 2658 |
0.4-0.5 | 1535 |
0.5-0.6 | 716 |
0.6-0.7 | 211 |
0.7-0.8 | 104 |
0.8-0.85 | 27 |
0.85-0.9 | 5 |
0.9-0.95 | 0 |
0.95-1 | 1 |
Similarity Score |
Similarity Level |
Drug ID |
Developmental Stage |