Natural Product: NPC113776
Natural Product ID:   | NPC113776 |
Common Name*:   | APTNLHJOYOLQJB-ZEQRLZLVSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | APTNLHJOYOLQJB-ZEQRLZLVSA-N |
Standard InCHI:   | InChI=1S/C28H34O10/c1-17(29)35-15-23(11-21-7-9-25(37-19(3)31)27(13-21)33-5)24(16-36-18(2)30)12-22-8-10-26(38-20(4)32)28(14-22)34-6/h7-10,13-14,23-24H,11-12,15-16H2,1-6H3/t23-,24-/m0/s1 |
SMILES:   | CC(=O)OC[C@H](Cc1ccc(c(c1)OC)OC(=O)C)[C@@H](Cc1ccc(c(c1)OC)OC(=O)C)COC(=O)C
|
Synthetic Gene Cluster:   |
n.a. |
ChEMBL Identifier:   |
n.a. |
PubChem CID:   |
14521049 |
Chemical Classification**:   |
-
CHEMONTID:0000000 [Organic compounds]
-
[CHEMONTID:0001392] Lignans, neolignans and related compounds
-
[CHEMONTID:0001969] Dibenzylbutane lignans
|
*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 |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
Eukaryota |
Seeds |
n.a. |
|
DOI[10.1002/ejlt.201100207] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
fruit |
n.a. |
DOI[10.1007/s00217-007-0799-1] |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
DOI[10.1007/s11746-997-0093-1] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
flower |
n.a. |
DOI[10.1016/j.foodchem.2011.01.077] |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
Eukaryota |
Seeds |
n.a. |
|
DOI[10.5219/332] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[11520216] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
Seeds |
n.a. |
n.a. |
PMID[15620261] |
NPO13135 |
Campylotropis hirtella |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[19481938] |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[22537213] |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[24417583] |
NPO8874 |
Glehnia littoralis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[24813739] |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
Eukaryota |
Seeds |
n.a. |
n.a. |
PMID[26923696] |
NPO12796 |
Periploca sepium |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[28294615] |
NPO865 |
Dendrobium loddigesii |
Species |
Orchidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[31291099] |
NPO4554 |
Isatis tinctoria |
Species |
Brassicaceae |
Eukaryota |
Roots |
n.a. |
n.a. |
PMID[32004936] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
|
Database[FooDB] |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
Eukaryota |
n.a. |
n.a. |
|
Database[FooDB] |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
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] |
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] |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
Eukaryota |
Seed |
n.a. |
n.a. |
Database[FooDB] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
Seed |
n.a. |
n.a. |
Database[FooDB] |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
Eukaryota |
Seed Oil |
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] |
NPO8874 |
Glehnia littoralis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO12796 |
Periploca sepium |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO13135 |
Campylotropis hirtella |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO4554 |
Isatis tinctoria |
Species |
Brassicaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO865 |
Dendrobium loddigesii |
Species |
Orchidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO6731 |
Ononis spinosa |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO7773 |
Crinum moorei |
Species |
Amaryllidaceae |
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] |
NPO865 |
Dendrobium loddigesii |
Species |
Orchidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO7773 |
Crinum moorei |
Species |
Amaryllidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO9069 |
Persicaria tinctoria |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO8874 |
Glehnia littoralis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO4554 |
Isatis tinctoria |
Species |
Brassicaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO13135 |
Campylotropis hirtella |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO6731 |
Ononis spinosa |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO12796 |
Periploca sepium |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO6731 |
Ononis spinosa |
Species |
Fabaceae |
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] |
NPO865 |
Dendrobium loddigesii |
Species |
Orchidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO8874 |
Glehnia littoralis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO12796 |
Periploca sepium |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO8874 |
Glehnia littoralis |
Species |
Apiaceae |
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] |
NPO12796 |
Periploca sepium |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO9069 |
Persicaria tinctoria |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO865 |
Dendrobium loddigesii |
Species |
Orchidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO4554 |
Isatis tinctoria |
Species |
Brassicaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO8934 |
Gypsophila perfoliata |
Species |
Caryophyllaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO7822.1 |
Eucalyptus globulus subsp. bicostata |
Subspecies |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO9532 |
Vernonia cistifolia |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13135 |
Campylotropis hirtella |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12091 |
Martensia denticulata |
Species |
Delesseriaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO6289 |
Ceropegia dichotoma |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO1815 |
Breonia chinensis |
Species |
Rubiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO25114 |
Linum usitatissimum |
Species |
Linaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO5456 |
Juniperus drupacea |
Species |
Cupressaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO9704 |
Sonneratia caseolaris |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO526 |
Salvia sessei |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO7773 |
Crinum moorei |
Species |
Amaryllidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO23384 |
Rhodiola semenovii |
Species |
Crassulaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO6731 |
Ononis spinosa |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO865 |
Dendrobium loddigesii |
Species |
Orchidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO10638 |
Plectranthus myrianthus |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12205 |
Eucalyptus apodophylla |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO3873 |
Crotalaria candicans |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO11576 |
Glycosmis macrophylla |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO10605 |
Tristania conferta |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO1257 |
Distephanus angulifolius |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO11843 |
Stephania zippeliana |
Species |
Menispermaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22691 |
Mentha cardiaca |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO4554 |
Isatis tinctoria |
Species |
Brassicaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12796 |
Periploca sepium |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12565 |
Hypericum polyanthemum |
Species |
Hypericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21349 |
Punica granatum |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO9069 |
Persicaria tinctoria |
Species |
Polygonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO11190 |
Veronica polita |
Species |
Plantaginaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO9319 |
Pterocaulon virgatum |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO10922 |
Pentaclethra macrophylla |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO5043 |
Eria japonica |
Species |
Orchidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21720 |
Talaromyces variabilis |
Species |
Trichocomaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO8874 |
Glehnia littoralis |
Species |
Apiaceae |
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 NPC113776 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 | 301 |
0.1-0.2 | 1454 |
0.2-0.3 | 3982 |
0.3-0.4 | 11381 |
0.4-0.5 | 7301 |
0.5-0.6 | 4756 |
0.6-0.7 | 10213 |
0.7-0.8 | 2937 |
0.8-0.85 | 318 |
0.85-0.9 | 49 |
0.9-0.95 | 5 |
0.95-1 | 0 |
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 NPC113776 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 270 |
0.1-0.2 | 956 |
0.2-0.3 | 1537 |
0.3-0.4 | 2679 |
0.4-0.5 | 1829 |
0.5-0.6 | 1014 |
0.6-0.7 | 690 |
0.7-0.8 | 166 |
0.8-0.85 | 8 |
0.85-0.9 | 1 |
0.9-0.95 | 0 |
0.95-1 | 0 |
Similarity Score |
Similarity Level |
Drug ID |
Developmental Stage |