Natural Product: NPC47272
Natural Product ID:   | NPC47272 |
Common Name*:   | QJYNZEYHSMRWBK-CGKDMBANSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | QJYNZEYHSMRWBK-CGKDMBANSA-N |
Standard InCHI:   | InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41-/m0/s1 |
SMILES:   | c1c(cc(c(c1O)O)O)C(=O)OC[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
|
Synthetic Gene Cluster:   |
n.a. |
ChEMBL Identifier:   |
n.a. |
PubChem CID:   |
446509 |
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 |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
Seeds |
Gansu province, China |
|
DOI[10.1016/j.foodres.2020.109416] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
Seeds |
Henan province, China |
|
DOI[10.1016/j.foodres.2020.109416] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
Seeds |
Shandong province, China |
|
DOI[10.1016/j.foodres.2020.109416] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
Seeds |
Shanxi province, China |
|
DOI[10.1016/j.foodres.2020.109416] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
Seeds |
Anhui province, China |
|
DOI[10.1016/j.foodres.2020.109416] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
root |
n.a. |
DOI[10.2174/092986712800229032] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
root |
n.a. |
DOI[10.5012/bkcs.2003.24.11.1699] |
NPO22550 |
Paeonia suffruticosa |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[11339628] |
NPO26650 |
Terminalia chebula |
Species |
Combretaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[11520216] |
NPO28450 |
Phyllanthus emblica |
Species |
Phyllanthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[11754604] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[12510838] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[15646793] |
NPO22550 |
Paeonia suffruticosa |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
bark |
n.a. |
PMID[17260795] |
NPO28450 |
Phyllanthus emblica |
Species |
Phyllanthaceae |
Eukaryota |
Roots |
Simao city, Yunnan Province, China |
2007-MAY |
PMID[19374435] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[19402674] |
NPO22550 |
Paeonia suffruticosa |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
Daejeon, Korea |
2007-Jan |
PMID[19670875] |
NPO30226 |
Paeonia albiflora |
Species |
Paeoniaceae |
Eukaryota |
roots |
n.a. |
n.a. |
PMID[19691309] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[19721258] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[19772486] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
Roots |
n.a. |
n.a. |
PMID[20806783] |
NPO22550 |
Paeonia suffruticosa |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
seed |
n.a. |
PMID[20822014] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[21625478] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[21657081] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[21782011] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[22190295] |
NPO22550 |
Paeonia suffruticosa |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[22547314] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
seed |
n.a. |
PMID[23497864] |
NPO22550 |
Paeonia suffruticosa |
Species |
Paeoniaceae |
Eukaryota |
root bark |
Bozhou, Anhui Province, China |
2010-AUG |
PMID[24377852] |
NPO22550 |
Paeonia suffruticosa |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
flower |
n.a. |
PMID[24504864] |
NPO22550 |
Paeonia suffruticosa |
Species |
Paeoniaceae |
Eukaryota |
Flowers |
LuoYang, HeNan, China |
n.a. |
PMID[24621197] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[26838074] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[27313650] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[27429639] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[27444348] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
Roots |
n.a. |
n.a. |
PMID[29741372] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
Roots |
n.a. |
n.a. |
PMID[31464439] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
Seeds |
HeZe, ShanDong, China |
early autumn (from August to the beginning of September |
PMID[32545196] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
Roots |
n.a. |
n.a. |
PMID[32951423] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
Seeds |
Xinjiang,China |
|
PMID[33063333] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO30975 |
Fuchsia |
Genus |
Onagraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO30476 |
Cotinus sp |
Species |
Anacardiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO26910 |
Quercus infectoria |
Species |
Fagaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO30918 |
Rhus sp |
Species |
Anacardiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO13972 |
Nuphar japonicum |
Species |
Nymphaeaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO15483 |
Acer platanoides |
Species |
Sapindaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO31336 |
Rosa sp |
Species |
Rosaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO29741 |
Paeonia moutan |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO26650 |
Terminalia chebula |
Species |
Combretaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO30226 |
Paeonia albiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO28450 |
Phyllanthus emblica |
Species |
Phyllanthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO12328 |
Ampelopsis japonica |
Species |
Vitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO10813 |
Fuchsia sp. |
Species |
Onagraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO28450 |
Phyllanthus emblica |
Species |
Phyllanthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO26910 |
Quercus infectoria |
Species |
Fagaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21458 |
Radix paeoniae rubra |
Species |
Lymnaeidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO22550 |
Paeonia suffruticosa |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO12328 |
Ampelopsis japonica |
Species |
Vitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO3009 |
Rosa sp. |
Species |
Rosaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO26650 |
Terminalia chebula |
Species |
Combretaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO28902 |
Rhus sp. |
Species |
Anacardiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO15266 |
Cotinus sp. |
Species |
Anacardiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO13972 |
Nuphar japonicum |
Species |
Nymphaeaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO15483 |
Acer platanoides |
Species |
Sapindaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO29741 |
Paeonia moutan |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO30226 |
Paeonia albiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO26910 |
Quercus infectoria |
Species |
Fagaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO26650 |
Terminalia chebula |
Species |
Combretaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO28450 |
Phyllanthus emblica |
Species |
Phyllanthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO22550 |
Paeonia suffruticosa |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO12328 |
Ampelopsis japonica |
Species |
Vitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO22550 |
Paeonia suffruticosa |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO26650 |
Terminalia chebula |
Species |
Combretaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO28450 |
Phyllanthus emblica |
Species |
Phyllanthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO15483 |
Acer platanoides |
Species |
Sapindaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13972 |
Nuphar japonicum |
Species |
Nymphaeaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO26910 |
Quercus infectoria |
Species |
Fagaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO9798 |
Paeonia lactiflora |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28450 |
Phyllanthus emblica |
Species |
Phyllanthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22550 |
Paeonia suffruticosa |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12328 |
Ampelopsis japonica |
Species |
Vitaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO26650 |
Terminalia chebula |
Species |
Combretaceae |
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 ![](images/questionmark.png)
●  The left chart: Distribution of similarity level between NPC47272 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 | 371 |
0.1-0.2 | 1665 |
0.2-0.3 | 4050 |
0.3-0.4 | 8745 |
0.4-0.5 | 9313 |
0.5-0.6 | 5266 |
0.6-0.7 | 7475 |
0.7-0.8 | 4865 |
0.8-0.85 | 767 |
0.85-0.9 | 120 |
0.9-0.95 | 43 |
0.95-1 | 17 |
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 NPC47272 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 322 |
0.1-0.2 | 909 |
0.2-0.3 | 1899 |
0.3-0.4 | 2862 |
0.4-0.5 | 1898 |
0.5-0.6 | 930 |
0.6-0.7 | 236 |
0.7-0.8 | 83 |
0.8-0.85 | 10 |
0.85-0.9 | 1 |
0.9-0.95 | 0 |
0.95-1 | 0 |
Similarity Score |
Similarity Level |
Drug ID |
Developmental Stage |