Natural Product: NPC194691
Natural Product ID:   | NPC194691 |
Common Name*:   | PQXZXDMORSYKDE-UHFFFAOYSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | PQXZXDMORSYKDE-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C11H8O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h3-5,13H,1-2H2 |
SMILES:   | C1CC(=O)Oc2c1cc1ccoc1c2O
|
Synthetic Gene Cluster:   |
n.a. |
ChEMBL Identifier:   |
n.a. |
PubChem CID:   |
29920867 |
Chemical Classification**:   |
-
CHEMONTID:0000000 [Organic compounds]
-
[CHEMONTID:0000261] Phenylpropanoids and polyketides
-
[CHEMONTID:0000145] Coumarins and derivatives
[CHEMONTID:0000358] Furanocoumarins[CHEMONTID:0002569] Linear furanocoumarins
|
*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 |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
root |
n.a. |
DOI[10.5012/bkcs.2003.24.11.1699] |
NPO15544 |
Cnidium monnieri |
Species |
Apiaceae |
Eukaryota |
n.a. |
fruit |
n.a. |
PMID[10785419] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[12510838] |
NPO7090 |
Ammi majus |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[15009205] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[15646793] |
NPO22273 |
Angelica pubescens |
Species |
Apiaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[17238120] |
NPO31471 |
Poncirus trifoliata |
Species |
Rutaceae |
Eukaryota |
n.a. |
fruit |
n.a. |
PMID[17666859] |
NPO22273 |
Angelica pubescens |
Species |
Apiaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[18405608] |
NPO22273 |
Angelica pubescens |
Species |
Apiaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[18661821] |
NPO30526 |
0topterygium incisum |
n.a. |
n.a. |
n.a. |
n.a. |
root |
n.a. |
PMID[20707067] |
NPO30526 |
0topterygium incisum |
n.a. |
n.a. |
n.a. |
n.a. |
rhizome |
n.a. |
PMID[20707067] |
NPO22273 |
Angelica pubescens |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[21417376] |
NPO15544 |
Cnidium monnieri |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[21625478] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[21625478] |
NPO22273 |
Angelica pubescens |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[21627108] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[21657081] |
NPO13642 |
Pastinaca sativa |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[21800857] |
NPO15544 |
Cnidium monnieri |
Species |
Apiaceae |
Eukaryota |
fruits |
n.a. |
n.a. |
PMID[22932311] |
NPO15544 |
Cnidium monnieri |
Species |
Apiaceae |
Eukaryota |
n.a. |
fruit |
n.a. |
PMID[23721280] |
NPO21771 |
Citrus trifoliata |
Species |
Rutaceae |
Eukaryota |
n.a. |
fruit |
n.a. |
PMID[23872723] |
NPO23289 |
Heracleum sphondylium |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[24697288] |
NPO8874 |
Glehnia littoralis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[24813739] |
NPO2392 |
Hansenia weberbaueriana |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[25333853] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[27444348] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
Roots |
n.a. |
n.a. |
PMID[31464439] |
NPO21771 |
Citrus trifoliata |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[32996318] |
NPO22273 |
Angelica pubescens |
Species |
Apiaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[7700984] |
NPO3509 |
Angelica furcijuga |
Species |
Apiaceae |
Eukaryota |
roots |
Miyazaki prefecture, Japan |
n.a. |
PMID[9873511] |
NPO22273 |
Angelica pubescens |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[Article] |
NPO13642 |
Pastinaca sativa |
Species |
Apiaceae |
Eukaryota |
|
n.a. |
n.a. |
Database[FooDB] |
NPO13642 |
Pastinaca sativa |
Species |
Apiaceae |
Eukaryota |
Leaf |
n.a. |
n.a. |
Database[FooDB] |
NPO13642 |
Pastinaca sativa |
Species |
Apiaceae |
Eukaryota |
Root |
n.a. |
n.a. |
Database[FooDB] |
NPO13642 |
Pastinaca sativa |
Species |
Apiaceae |
Eukaryota |
Root Essent. Oil |
n.a. |
n.a. |
Database[FooDB] |
NPO13642 |
Pastinaca sativa |
Species |
Apiaceae |
Eukaryota |
Seed |
n.a. |
n.a. |
Database[FooDB] |
NPO13642 |
Pastinaca sativa |
Species |
Apiaceae |
Eukaryota |
Roots |
n.a. |
|
Database[FooDB] |
NPO30526 |
0topterygium incisum |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO13291 |
Changium smyrnioides |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO29912.1 |
Heracleum lanatum var. asiaticum |
Varieties |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO3509 |
Angelica furcijuga |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO662 |
Angelica officinalis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO23289 |
Heracleum sphondylium |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO8874 |
Glehnia littoralis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO17866 |
Peucedanum rubricaule |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO15544 |
Cnidium monnieri |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO31471 |
Poncirus trifoliata |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO13642 |
Pastinaca sativa |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO8471 |
Angelica taiwaniana |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO6190 |
Angelica archangelica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO12746 |
Pleurospermum rivulorum |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO7090 |
Ammi majus |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO22273 |
Angelica pubescens |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO13642 |
Pastinaca sativa |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
|
Database[Phenol-Explorer] |
NPO15544 |
Cnidium monnieri |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO17866 |
Peucedanum rubricaule |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO662 |
Angelica officinalis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO8471 |
Angelica taiwaniana |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO13642 |
Pastinaca sativa |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21771 |
Citrus trifoliata |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO12730.1 |
Heracleum lanatum var. asiaticum |
Varieties |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO6190 |
Angelica archangelica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO2392 |
Hansenia weberbaueriana |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO8874 |
Glehnia littoralis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO12746 |
Pleurospermum rivulorum |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO22273 |
Angelica pubescens |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO7090 |
Ammi majus |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO3509 |
Angelica furcijuga |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO13291 |
Changium smyrnioides |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO23289 |
Heracleum sphondylium |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO22273 |
Angelica pubescens |
Species |
Apiaceae |
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] |
NPO8874 |
Glehnia littoralis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO6190 |
Angelica archangelica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO31471 |
Poncirus trifoliata |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO13642 |
Pastinaca sativa |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO7090 |
Ammi majus |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO17866 |
Peucedanum rubricaule |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO30526 |
0topterygium incisum |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO2392 |
Hansenia weberbaueriana |
Species |
Apiaceae |
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] |
NPO22273 |
Angelica pubescens |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO8874 |
Glehnia littoralis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO21771 |
Citrus trifoliata |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO15544 |
Cnidium monnieri |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO13291 |
Changium smyrnioides |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO23289 |
Heracleum sphondylium |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO15544 |
Cnidium monnieri |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO662 |
Angelica officinalis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22273 |
Angelica pubescens |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO8874 |
Glehnia littoralis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO24758 |
Angelica dahurica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21771 |
Citrus trifoliata |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO8471 |
Angelica taiwaniana |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO6190 |
Angelica archangelica |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13642 |
Pastinaca sativa |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO3509 |
Angelica furcijuga |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO7090 |
Ammi majus |
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 ![](images/questionmark.png)
●  The left chart: Distribution of similarity level between NPC194691 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 | 433 |
0.1-0.2 | 2066 |
0.2-0.3 | 5271 |
0.3-0.4 | 11338 |
0.4-0.5 | 5923 |
0.5-0.6 | 4076 |
0.6-0.7 | 5659 |
0.7-0.8 | 5496 |
0.8-0.85 | 2024 |
0.85-0.9 | 404 |
0.9-0.95 | 7 |
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 NPC194691 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 409 |
0.1-0.2 | 1045 |
0.2-0.3 | 2027 |
0.3-0.4 | 2656 |
0.4-0.5 | 1631 |
0.5-0.6 | 932 |
0.6-0.7 | 315 |
0.7-0.8 | 102 |
0.8-0.85 | 26 |
0.85-0.9 | 7 |
0.9-0.95 | 0 |
0.95-1 | 0 |
Similarity Score |
Similarity Level |
Drug ID |
Developmental Stage |