Natural Product: NPC181366
Natural Product ID:   | NPC181366 |
Common Name*:   | KDJDYRMHRJLXAB-CMKODMSKSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | KDJDYRMHRJLXAB-CMKODMSKSA-N |
Standard InCHI:   | InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(22)15-21/h16-18,20-22H,5-15H2,1-4H3/t17-,18-,20+/m0/s1 |
SMILES:   | CC(C)CCC[C@H](C)CCC[C@H](C)CCCC(=C)[C@@H](CO)O
|
Synthetic Gene Cluster:   |
n.a. |
ChEMBL Identifier:   |
n.a. |
PubChem CID:   |
n.a. |
Chemical Classification**:   |
-
CHEMONTID:0000000 [Organic compounds]
-
[CHEMONTID:0000012] Lipids and lipid-like molecules
-
[CHEMONTID:0000259] Prenol lipids
[CHEMONTID:0001551] Diterpenoids[CHEMONTID:0001357] Acyclic diterpenoids
|
*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 |
NPO19965 |
Helenium alternifolium |
Species |
Asteraceae |
Eukaryota |
n.a. |
aerial part |
n.a. |
DOI[10.1021/jo01271a036] |
NPO21850 |
Paeonia delavayi |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[10945272] |
NPO23006 |
Moringa stenopetala |
Species |
Moringaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[12709911] |
NPO22820 |
Sarcophyton glaucum |
Species |
Alcyoniidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[15332846] |
NPO22820 |
Sarcophyton glaucum |
Species |
Alcyoniidae |
Eukaryota |
n.a. |
Amami Oshima, Kagoshima Prefecture, Japan |
n.a. |
PMID[16933862] |
NPO22820 |
Sarcophyton glaucum |
Species |
Alcyoniidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[19331379] |
NPO22820 |
Sarcophyton glaucum |
Species |
Alcyoniidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[21563811] |
NPO20835 |
Medicago truncatula |
Species |
Fabaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[21615146] |
NPO21278 |
Lysimachia clethroides |
Species |
Primulaceae |
Eukaryota |
n.a. |
aerial part |
n.a. |
PMID[21928797] |
NPO21850 |
Paeonia delavayi |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
seed |
n.a. |
PMID[23497864] |
NPO22372 |
Callicarpa bodinieri |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[29578342] |
NPO14240 |
Justicia ghiesbreghtiana |
Species |
Acanthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[9748395] |
NPO12807 |
Citrus aurantiifolia |
Species |
Rutaceae |
Eukaryota |
Plant |
n.a. |
n.a. |
Database[FooDB] |
NPO12807 |
Citrus aurantiifolia |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
|
Database[FooDB] |
NPO12807 |
Citrus aurantiifolia |
Species |
Rutaceae |
Eukaryota |
|
n.a. |
n.a. |
Database[FooDB] |
NPO12807 |
Citrus aurantiifolia |
Species |
Rutaceae |
Eukaryota |
Fruit |
n.a. |
n.a. |
Database[FooDB] |
NPO21221 |
Trapa bispinosa |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO21850 |
Paeonia delavayi |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO21343 |
Eupatorium fortunei |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO12807 |
Citrus aurantiifolia |
Species |
Rutaceae |
Eukaryota |
Fruits |
n.a. |
|
Database[Phenol-Explorer] |
NPO12807 |
Citrus aurantiifolia |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
|
Database[Phenol-Explorer] |
NPO12807 |
Citrus aurantiifolia |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21278 |
Lysimachia clethroides |
Species |
Primulaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21221 |
Trapa bispinosa |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO15763 |
Huperzia lucidula |
Species |
Lycopodiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21850 |
Paeonia delavayi |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21343 |
Eupatorium fortunei |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO15478 |
Senna sophera |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO22438 |
Asclepias speciosa |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21413 |
Armillaria tabescens |
Species |
Physalacriaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21343 |
Eupatorium fortunei |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO21221 |
Trapa bispinosa |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO22113 |
Anthocercis genistoides |
Species |
Solanaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19965 |
Helenium alternifolium |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20771 |
Thalictrum fortunei |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO14240 |
Justicia ghiesbreghtiana |
Species |
Acanthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21221 |
Trapa bispinosa |
Species |
Lythraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22953 |
Eupatorium pauciflorum |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22756 |
Epimedium versicolor |
Species |
Berberidaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12807 |
Citrus aurantiifolia |
Species |
Rutaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21158 |
Viburnum fur |
Species |
Adoxaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21032 |
Manilkara hexandra |
Species |
Sapotaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22438 |
Asclepias speciosa |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22698 |
Achillea pannonica |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO27929 |
Aphanamixis polystachya |
Species |
Meliaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO8115 |
Polyopes affinis |
Species |
Halymeniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21850 |
Paeonia delavayi |
Species |
Paeoniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13409 |
Crocus asturicus |
Species |
Iridaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22308 |
Stevia satureiaefolia |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20896 |
Mimosa tenuiflora |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22372 |
Callicarpa bodinieri |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO15763 |
Huperzia lucidula |
Species |
Lycopodiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20522 |
Pyura sacciformis |
Species |
Pyuridae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20203 |
Syringa komarowi |
Species |
Oleaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21654 |
Cyerce cristallina |
Species |
Caliphyllidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO27489 |
Alloascoidea hylecoeti |
Species |
Alloascoideaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO15478 |
Senna sophera |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20707 |
Stillingia sanguinolenta |
Species |
Euphorbiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20261 |
Teucrium trifidum |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22887 |
Scutellaria violacea |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21725 |
Uncaria glabrata |
Species |
Rubiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO4478 |
Parmelia pseudoreticulata |
Species |
Parmeliaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20583 |
Phaulopsis imbricata |
Species |
Acanthaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21343 |
Eupatorium fortunei |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20457 |
Spirastrella inconstans |
Species |
Spirastrellidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20088 |
Piper sintenense |
Species |
Piperaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO26325 |
Annulusmagnus triseptatus |
Species |
Annulatascaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19891 |
Diospyros crassiflora |
Species |
Ebenaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21278 |
Lysimachia clethroides |
Species |
Primulaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22499 |
Corydalis flabellata |
Species |
Papaveraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21413 |
Armillaria tabescens |
Species |
Physalacriaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20021 |
Physcia aegialita |
Species |
Physciaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21089 |
Mourera fluviatilis |
Species |
Podostemaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28103 |
Erica carnea |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20967 |
Doriopsilla albopunctata |
Species |
Dendrodorididae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22820 |
Sarcophyton glaucum |
Species |
Alcyoniidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20381 |
Echites hirsuta |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21599 |
Ricciocarpos natans |
Species |
Ricciaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22048 |
Pteris palmiformis |
Species |
Pteridaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20835 |
Medicago truncatula |
Species |
Fabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO23006 |
Moringa stenopetala |
Species |
Moringaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18123 |
Dichapetalum madagascariense |
Species |
Dichapetalaceae |
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 NPC181366 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 | 171 |
0.1-0.2 | 2708 |
0.2-0.3 | 12935 |
0.3-0.4 | 14269 |
0.4-0.5 | 8589 |
0.5-0.6 | 3425 |
0.6-0.7 | 503 |
0.7-0.8 | 92 |
0.8-0.85 | 4 |
0.85-0.9 | 1 |
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 NPC181366 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 203 |
0.1-0.2 | 3210 |
0.2-0.3 | 3743 |
0.3-0.4 | 1528 |
0.4-0.5 | 339 |
0.5-0.6 | 116 |
0.6-0.7 | 9 |
0.7-0.8 | 2 |
0.8-0.85 | 0 |
0.85-0.9 | 0 |
0.9-0.95 | 0 |
0.95-1 | 0 |
Similarity Score |
Similarity Level |
Drug ID |
Developmental Stage |