Natural Product: NPC214001
Natural Product ID:   | NPC214001 |
Common Name*:   | KOWMJRJXZMEZLD-GKHNXXNSSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | KOWMJRJXZMEZLD-GKHNXXNSSA-N |
Standard InCHI:   | InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22+/m0/s1 |
SMILES:   | COc1cc(cc(c1O)OC)[C@H]1[C@H]2CO[C@H](c3cc(c(c(c3)OC)O)OC)[C@H]2CO1
|
Synthetic Gene Cluster:   |
n.a. |
ChEMBL Identifier:   |
n.a. |
PubChem CID:   |
12309694 |
Chemical Classification**:   |
-
CHEMONTID:0000000 [Organic compounds]
-
[CHEMONTID:0001392] Lignans, neolignans and related compounds
-
[CHEMONTID:0003686] Furanoid 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 |
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] |
NPO19436 |
Annona cherimola |
Species |
Annonaceae |
Eukaryota |
Seeds |
n.a. |
n.a. |
PMID[15387664] |
NPO17434 |
Sambucus williamsii |
Species |
Adoxaceae |
Eukaryota |
n.a. |
stem |
n.a. |
PMID[16651764] |
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] |
NPO18602 |
Melampodium leucanthum |
Species |
Asteraceae |
Eukaryota |
leaves and branches |
n.a. |
n.a. |
PMID[25685941] |
NPO18602 |
Melampodium leucanthum |
Species |
Asteraceae |
Eukaryota |
leaves and branches |
San Antonio, Texas |
2004-JUN |
PMID[25685941] |
NPO17296 |
Beesia calthifolia |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[26238319] |
NPO17434 |
Sambucus williamsii |
Species |
Adoxaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[26988298] |
NPO18676 |
Clerodendrum trichotomum |
Species |
Lamiaceae |
Eukaryota |
Roots |
n.a. |
n.a. |
PMID[29924604] |
NPO11164 |
Renealmia alpinia |
Species |
Zingiberaceae |
Eukaryota |
n.a. |
Suriname rainforest |
n.a. |
PMID[9428162] |
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] |
NPO19436 |
Annona cherimola |
Species |
Annonaceae |
Eukaryota |
n.a. |
n.a. |
|
Database[FooDB] |
NPO17434 |
Sambucus williamsii |
Species |
Adoxaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO17759 |
Rhododendron mucronulatum |
Species |
Ericaceae |
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] |
NPO18765 |
Juniperus scopulorum |
Species |
Cupressaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO13737 |
Tephroseris kirilowii |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO13737 |
Tephroseris kirilowii |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO17296 |
Beesia calthifolia |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO18765 |
Juniperus scopulorum |
Species |
Cupressaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO14233 |
Ormosia dasycarpa |
Species |
Limoniidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO17434 |
Sambucus williamsii |
Species |
Adoxaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO11967 |
Delphinium giraldii |
Species |
Ranunculaceae |
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] |
NPO17759 |
Rhododendron mucronulatum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO19769 |
Boschniakia rossica |
Species |
Orobanchaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO18676 |
Clerodendrum trichotomum |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO13358 |
Piper brachystachyum |
Species |
Piperaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO1783 |
Euonymus fortunei |
Species |
Celastraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO19769 |
Boschniakia rossica |
Species |
Orobanchaceae |
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] |
NPO17759 |
Rhododendron mucronulatum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO17434 |
Sambucus williamsii |
Species |
Adoxaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO18602 |
Melampodium leucanthum |
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] |
NPO15127 |
Senecio congestus |
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] |
NPO11646 |
Morella pensylvanica |
Species |
Myricaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18262 |
Aspergillus microcysticus |
Species |
Aspergillaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18927 |
Clinacanthus nutans |
Species |
Acanthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12914 |
Sarcophyton flexuosum |
Species |
Alcyoniidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17296 |
Beesia calthifolia |
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] |
NPO18676 |
Clerodendrum trichotomum |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17354 |
Micromonospora echinospora |
Species |
Micromonosporaceae |
Bacteria |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO11164 |
Renealmia alpinia |
Species |
Zingiberaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13737 |
Tephroseris kirilowii |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17759 |
Rhododendron mucronulatum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17230 |
Psidium acutangulum |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19709 |
Pseudocyphellaria australiensis |
Species |
Lobariaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13358 |
Piper brachystachyum |
Species |
Piperaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO4679 |
Hedysarum gmelini |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19242 |
Eucalyptus albens |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19769 |
Boschniakia rossica |
Species |
Orobanchaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17499 |
Bursera kerberi |
Species |
Burseraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18348 |
Crotalaria stolzii |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO9906 |
Zephyranthes flava |
Species |
Amaryllidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19371 |
Costasiella ocellifera |
Species |
Costasiellidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19170 |
Lasianthaea podocephala |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO8172 |
Emericellopsis minima |
Species |
n.a. |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17114 |
Streptomyces melanogenes |
Species |
Streptomycetaceae |
Bacteria |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18048 |
Phlomis crinita |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18533 |
Delisea elegans |
Species |
Bonnemaisoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO16135 |
Pestalotiopsis oenotherae |
Species |
Sporocadaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17630 |
Helenium integrifolium |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12223 |
Stellaria media |
Species |
Caryophyllaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO5455 |
Euploca racemosa |
Species |
Heliotropiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO15802 |
Papaver pseudocanescens |
Species |
Papaveraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO968 |
Artemisia pectinata |
Species |
Asteraceae |
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] |
NPO18169 |
Creosphaeria sassafras |
Species |
Xylariaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17434 |
Sambucus williamsii |
Species |
Adoxaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO25370 |
Botrychium ternatum |
Species |
Ophioglossaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29450 |
Streptomyces parvisporogenes |
Species |
Streptomycetaceae |
Bacteria |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO1783 |
Euonymus fortunei |
Species |
Celastraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12870 |
Curcuma aeruginosa |
Species |
Zingiberaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19083 |
Alstonia angustiloba |
Species |
Apocynaceae |
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] |
NPO19572 |
Pellacalyx axillaris |
Species |
Rhizophoraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19436 |
Annona cherimola |
Species |
Annonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO14233 |
Ormosia dasycarpa |
Species |
Limoniidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO16981 |
Gutierrezia dracunculoides |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO11967 |
Delphinium giraldii |
Species |
Ranunculaceae |
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
Activity Type |
# Activity |
IC50 |
1 |
Activity Type |
# Activity |
Cell Line |
1 |
Target ID |
Target Type |
Target Name |
Target Organism |
Activity Type |
Activity Relation |
Value |
Unit |
Reference |
NPT34 |
Cell Line |
BV-2 |
Mus musculus |
IC50 |
> |
100000.0 |
nM |
PMID[448811] |
☑ 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 NPC214001 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 | 423 |
0.1-0.2 | 1363 |
0.2-0.3 | 4042 |
0.3-0.4 | 11085 |
0.4-0.5 | 7946 |
0.5-0.6 | 5196 |
0.6-0.7 | 8729 |
0.7-0.8 | 2754 |
0.8-0.85 | 777 |
0.85-0.9 | 300 |
0.9-0.95 | 67 |
0.95-1 | 15 |
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 NPC214001 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 328 |
0.1-0.2 | 811 |
0.2-0.3 | 1899 |
0.3-0.4 | 2884 |
0.4-0.5 | 1696 |
0.5-0.6 | 1004 |
0.6-0.7 | 460 |
0.7-0.8 | 61 |
0.8-0.85 | 6 |
0.85-0.9 | 1 |
0.9-0.95 | 0 |
0.95-1 | 0 |
Similarity Score |
Similarity Level |
Drug ID |
Developmental Stage |