Natural Product: NPC116349
Natural Product ID:   | NPC116349 |
Common Name*:   | OJLLODMRNXRZIT-UHFFFAOYSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | OJLLODMRNXRZIT-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C12H13NO4/c1-13-5-4-7-6-8(16-2)10(14)11(17-3)9(7)12(13)15/h4-6,14H,1-3H3 |
SMILES:   | Cn1ccc2cc(c(c(c2c1=O)OC)O)OC
|
Synthetic Gene Cluster:   |
n.a. |
ChEMBL Identifier:   |
n.a. |
PubChem CID:   |
5315819 |
Chemical Classification**:   |
-
CHEMONTID:0000000 [Organic compounds]
-
[CHEMONTID:0000002] Organoheterocyclic compounds
-
[CHEMONTID:0002566] Isoquinolines and derivatives
[CHEMONTID:0002054] Isoquinolones and derivatives
|
*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 |
NPO19242 |
Eucalyptus albens |
Species |
Myrtaceae |
Eukaryota |
flowers |
n.a. |
n.a. |
PMID[10075775] |
NPO11164 |
Renealmia alpinia |
Species |
Zingiberaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[10479331] |
NPO26361 |
Annona cherimolia |
Species |
Annonaceae |
Eukaryota |
Seeds |
n.a. |
n.a. |
PMID[11325235] |
NPO26361 |
Annona cherimolia |
Species |
Annonaceae |
Eukaryota |
Seeds |
n.a. |
n.a. |
PMID[14575439] |
NPO19436 |
Annona cherimola |
Species |
Annonaceae |
Eukaryota |
Seeds |
n.a. |
n.a. |
PMID[15387664] |
NPO19083 |
Alstonia angustiloba |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[18524603] |
NPO17759 |
Rhododendron mucronulatum |
Species |
Ericaceae |
Eukaryota |
n.a. |
stem |
n.a. |
PMID[21443171] |
NPO18602 |
Melampodium leucanthum |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[23501116] |
NPO12323 |
Bos taurus |
Species |
Bovidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[24211545] |
NPO18602 |
Melampodium leucanthum |
Species |
Asteraceae |
Eukaryota |
leaves and branches |
San Antonio, Texas |
2004-JUN |
PMID[25685941] |
NPO18602 |
Melampodium leucanthum |
Species |
Asteraceae |
Eukaryota |
leaves and branches |
n.a. |
n.a. |
PMID[25685941] |
NPO17296 |
Beesia calthifolia |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[26238319] |
NPO27364 |
Gallus gallus |
Species |
Phasianidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[27439360] |
NPO18676 |
Clerodendrum trichotomum |
Species |
Lamiaceae |
Eukaryota |
Roots |
n.a. |
n.a. |
PMID[29924604] |
NPO12323 |
Bos taurus |
Species |
Bovidae |
Eukaryota |
Urine |
n.a. |
n.a. |
PMID[6330305] |
NPO12323 |
Bos taurus |
Species |
Bovidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[932730] |
NPO11164 |
Renealmia alpinia |
Species |
Zingiberaceae |
Eukaryota |
n.a. |
Suriname rainforest |
n.a. |
PMID[9428162] |
NPO12323 |
Bos taurus |
Species |
Bovidae |
Eukaryota |
|
n.a. |
n.a. |
Database[FooDB] |
NPO19436 |
Annona cherimola |
Species |
Annonaceae |
Eukaryota |
|
n.a. |
n.a. |
Database[FooDB] |
NPO19436 |
Annona cherimola |
Species |
Annonaceae |
Eukaryota |
Fruit |
n.a. |
n.a. |
Database[FooDB] |
NPO19436 |
Annona cherimola |
Species |
Annonaceae |
Eukaryota |
Seed |
n.a. |
n.a. |
Database[FooDB] |
NPO12323 |
Bos taurus |
Species |
Bovidae |
Eukaryota |
n.a. |
n.a. |
|
Database[FooDB] |
NPO19436 |
Annona cherimola |
Species |
Annonaceae |
Eukaryota |
n.a. |
n.a. |
|
Database[FooDB] |
NPO13737 |
Tephroseris kirilowii |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO26361 |
Annona cherimolia |
Species |
Annonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO12323 |
Bos taurus |
Species |
Bovidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO1783 |
Euonymus fortunei |
Species |
Celastraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO19769 |
Boschniakia rossica |
Species |
Orobanchaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO17393 |
Bubalus bubalis |
Species |
Bovidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO27364 |
Gallus gallus |
Species |
Phasianidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO17759 |
Rhododendron mucronulatum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO18765 |
Juniperus scopulorum |
Species |
Cupressaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO19769 |
Boschniakia rossica |
Species |
Orobanchaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO26361 |
Annona cherimolia |
Species |
Annonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO1783 |
Euonymus fortunei |
Species |
Celastraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO14233 |
Ormosia dasycarpa |
Species |
Limoniidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO12323 |
Bos taurus |
Species |
Bovidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO11967 |
Delphinium giraldii |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO13358 |
Piper brachystachyum |
Species |
Piperaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO18676 |
Clerodendrum trichotomum |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO17296 |
Beesia calthifolia |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO17393 |
Bubalus bubalis |
Species |
Bovidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO19657 |
Ursus arctos |
Species |
Ursidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO24402.1 |
Coffea liberica var. dewevrei |
Varieties |
Rubiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO27364 |
Gallus gallus |
Species |
Phasianidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO13737 |
Tephroseris kirilowii |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO18765 |
Juniperus scopulorum |
Species |
Cupressaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO22932 |
Anser cygnoides domestica |
Species |
Anatidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO29662 |
Ursus thibetanus |
Species |
Ursidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO17759 |
Rhododendron mucronulatum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO27364 |
Gallus gallus |
Species |
Phasianidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO17759 |
Rhododendron mucronulatum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO19657 |
Ursus arctos |
Species |
Ursidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO17393 |
Bubalus bubalis |
Species |
Bovidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO18765 |
Juniperus scopulorum |
Species |
Cupressaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO12323 |
Bos taurus |
Species |
Bovidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO19769 |
Boschniakia rossica |
Species |
Orobanchaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO25370 |
Botrychium ternatum |
Species |
Ophioglossaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18927 |
Clinacanthus nutans |
Species |
Acanthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO24402.1 |
Coffea liberica var. dewevrei |
Varieties |
Rubiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17114 |
Streptomyces melanogenes |
Species |
Streptomycetaceae |
Bacteria |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29450 |
Streptomyces parvisporogenes |
Species |
Streptomycetaceae |
Bacteria |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO16135 |
Pestalotiopsis oenotherae |
Species |
Sporocadaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO1783 |
Euonymus fortunei |
Species |
Celastraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18676 |
Clerodendrum trichotomum |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12870 |
Curcuma aeruginosa |
Species |
Zingiberaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO16325 |
Sideritis dasygnaphala |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18765 |
Juniperus scopulorum |
Species |
Cupressaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO27364 |
Gallus gallus |
Species |
Phasianidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO15802 |
Papaver pseudocanescens |
Species |
Papaveraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19436 |
Annona cherimola |
Species |
Annonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13737 |
Tephroseris kirilowii |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO16981 |
Gutierrezia dracunculoides |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18169 |
Creosphaeria sassafras |
Species |
Xylariaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO14233 |
Ormosia dasycarpa |
Species |
Limoniidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO15127 |
Senecio congestus |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO11081 |
Baccharis grandicapitulata |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18602 |
Melampodium leucanthum |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18262 |
Aspergillus microcysticus |
Species |
Aspergillaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19083 |
Alstonia angustiloba |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO11646 |
Morella pensylvanica |
Species |
Myricaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17499 |
Bursera kerberi |
Species |
Burseraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17296 |
Beesia calthifolia |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19572 |
Pellacalyx axillaris |
Species |
Rhizophoraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12914 |
Sarcophyton flexuosum |
Species |
Alcyoniidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12323 |
Bos taurus |
Species |
Bovidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO11967 |
Delphinium giraldii |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29531 |
Lupinus cosentinii |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19769 |
Boschniakia rossica |
Species |
Orobanchaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO11164 |
Renealmia alpinia |
Species |
Zingiberaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19709 |
Pseudocyphellaria australiensis |
Species |
Lobariaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17354 |
Micromonospora echinospora |
Species |
Micromonosporaceae |
Bacteria |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19170 |
Lasianthaea podocephala |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17230 |
Psidium acutangulum |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13358 |
Piper brachystachyum |
Species |
Piperaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO26361 |
Annona cherimolia |
Species |
Annonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19242 |
Eucalyptus albens |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19657 |
Ursus arctos |
Species |
Ursidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18348 |
Crotalaria stolzii |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17759 |
Rhododendron mucronulatum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19371 |
Costasiella ocellifera |
Species |
Costasiellidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO8172 |
Emericellopsis minima |
Species |
n.a. |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12223 |
Stellaria media |
Species |
Caryophyllaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18048 |
Phlomis crinita |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17630 |
Helenium integrifolium |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18533 |
Delisea elegans |
Species |
Bonnemaisoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO4679 |
Hedysarum gmelini |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO968 |
Artemisia pectinata |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18424 |
Selinum libanotis |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO5455 |
Euploca racemosa |
Species |
Heliotropiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO9906 |
Zephyranthes flava |
Species |
Amaryllidaceae |
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 NPC116349 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 | 518 |
0.1-0.2 | 3007 |
0.2-0.3 | 11588 |
0.3-0.4 | 5029 |
0.4-0.5 | 7619 |
0.5-0.6 | 12021 |
0.6-0.7 | 2643 |
0.7-0.8 | 244 |
0.8-0.85 | 22 |
0.85-0.9 | 6 |
0.9-0.95 | 0 |
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 NPC116349 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 323 |
0.1-0.2 | 664 |
0.2-0.3 | 1038 |
0.3-0.4 | 1694 |
0.4-0.5 | 2734 |
0.5-0.6 | 2147 |
0.6-0.7 | 513 |
0.7-0.8 | 36 |
0.8-0.85 | 1 |
0.85-0.9 | 0 |
0.9-0.95 | 0 |
0.95-1 | 0 |
Similarity Score |
Similarity Level |
Drug ID |
Developmental Stage |