Natural Product: NPC224684
Natural Product ID:   | NPC224684 |
Common Name*:   | QKHCQFQIJKXMOE-WGMIIJIISA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | QKHCQFQIJKXMOE-WGMIIJIISA-N |
Standard InCHI:   | InChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18+,19+,21+,22-/m1/s1 |
SMILES:   | C[C@@H]1C[C@@H]([C@H]2C(C)(C)CCC[C@]2(C)[C@]1(CCc1ccoc1)O)OC(=O)C
|
Synthetic Gene Cluster:   |
n.a. |
ChEMBL Identifier:   |
n.a. |
PubChem CID:   |
15543011 |
Chemical Classification**:   |
-
CHEMONTID:0000000 [Organic compounds]
-
[CHEMONTID:0000012] Lipids and lipid-like molecules
-
[CHEMONTID:0000259] Prenol lipids
[CHEMONTID:0001551] Diterpenoids[CHEMONTID:0001757] Colensane and clerodane 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 |
NPO15454 |
Vitex rotundifolia |
Species |
Lamiaceae |
Eukaryota |
Fruits |
n.a. |
n.a. |
PMID[10579867] |
NPO15454 |
Vitex rotundifolia |
Species |
Lamiaceae |
Eukaryota |
subterranean part |
n.a. |
n.a. |
PMID[11374949] |
NPO15454 |
Vitex rotundifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
fruit |
n.a. |
PMID[11536386] |
NPO15454 |
Vitex rotundifolia |
Species |
Lamiaceae |
Eukaryota |
fruits |
n.a. |
n.a. |
PMID[11975496] |
NPO21373 |
Vitex trifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
fruit |
n.a. |
PMID[15577254] |
NPO21373 |
Vitex trifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[15621610] |
NPO17785 |
Avrainvillea nigricans |
Species |
Udoteaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[16180830] |
NPO22123 |
Disepalum plagioneurum |
Species |
Annonaceae |
Eukaryota |
leaves |
Tam Kim, Cao Bang Province, in North Vietnam |
2000-JUN |
PMID[16989521] |
NPO20954 |
Haloxylon salicornicum |
Species |
Chenopodiaceae |
Eukaryota |
whole plant |
Cholistan desert near district Bahawalpur (Punjab), Pakistan |
2003-Oct |
PMID[20542692] |
NPO23218 |
Viscum coloratum |
Species |
Viscaceae |
Eukaryota |
n.a. |
aerial part |
n.a. |
PMID[2082684] |
NPO18212 |
Rhododendron ferrugineum |
Species |
Ericaceae |
Eukaryota |
n.a. |
leaf |
n.a. |
PMID[21443171] |
NPO23218 |
Viscum coloratum |
Species |
Viscaceae |
Eukaryota |
n.a. |
aerial part |
n.a. |
PMID[21922656] |
NPO21373 |
Vitex trifolia |
Species |
Lamiaceae |
Eukaryota |
fruits |
n.a. |
n.a. |
PMID[23327905] |
NPO15454 |
Vitex rotundifolia |
Species |
Lamiaceae |
Eukaryota |
fruits |
n.a. |
n.a. |
PMID[24035341] |
NPO18530 |
Shigella flexneri |
Species |
Enterobacteriaceae |
Bacteria |
n.a. |
n.a. |
n.a. |
PMID[26918643] |
NPO21373 |
Vitex trifolia |
Species |
Lamiaceae |
Eukaryota |
Leaves |
n.a. |
n.a. |
PMID[28453270] |
NPO23218 |
Viscum coloratum |
Species |
Viscaceae |
Eukaryota |
n.a. |
aerial part |
n.a. |
PMID[3254039] |
NPO23218 |
Viscum coloratum |
Species |
Viscaceae |
Eukaryota |
n.a. |
aerial part |
n.a. |
PMID[3256207] |
NPO17785 |
Avrainvillea nigricans |
Species |
Udoteaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[3668556] |
NPO22819 |
Rodgersia podophylla |
Species |
Saxifragaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO21373 |
Vitex trifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO19694 |
Senecio scandens |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO15454 |
Vitex rotundifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO23178 |
Jasminum grandiflorum |
Species |
Oleaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO23218 |
Viscum coloratum |
Species |
Viscaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO22188 |
Piper aequale |
Species |
Piperaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO23135 |
Formica fusca |
Species |
Formicidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO22819 |
Rodgersia podophylla |
Species |
Saxifragaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO22188 |
Piper aequale |
Species |
Piperaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21373 |
Vitex trifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO23135 |
Formica fusca |
Species |
Formicidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO23178 |
Jasminum grandiflorum |
Species |
Oleaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21875 |
Persea indica |
Species |
Lauraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO20954 |
Haloxylon salicornicum |
Species |
Chenopodiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO19694 |
Senecio scandens |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO23218 |
Viscum coloratum |
Species |
Viscaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO15454 |
Vitex rotundifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO23135 |
Formica fusca |
Species |
Formicidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO21373 |
Vitex trifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO21373 |
Vitex trifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO19694 |
Senecio scandens |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO23218 |
Viscum coloratum |
Species |
Viscaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO15454 |
Vitex rotundifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO5952 |
Phegopteris bukoensis |
Species |
Thelypteridaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22323 |
Pinus picea |
Species |
Pinaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22994 |
Cordyline indivisa |
Species |
Asparagaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO7080 |
Monascus purpureus |
Species |
Aspergillaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO12225 |
Amsinckia menziesii |
Species |
Boraginaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22710 |
Acrocomia sclerocarpa |
Species |
Arecaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO23218 |
Viscum coloratum |
Species |
Viscaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO23057 |
Primula hirsuta |
Species |
Primulaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21247 |
Nephroma australe |
Species |
Nephromataceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19921 |
Polyphaga sinensis |
Species |
n.a. |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20954 |
Haloxylon salicornicum |
Species |
Chenopodiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21113 |
Coronophora gregaria |
Species |
Nitschkiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18212 |
Rhododendron ferrugineum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19694 |
Senecio scandens |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17785 |
Avrainvillea nigricans |
Species |
Udoteaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO15454 |
Vitex rotundifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22819 |
Rodgersia podophylla |
Species |
Saxifragaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21998 |
Corydalis cornuta |
Species |
Papaveraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22940 |
Delphinium campylocentrum |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO23178 |
Jasminum grandiflorum |
Species |
Oleaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21505 |
Calea megacephala |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20043 |
Vallaris solanacea |
Species |
Apocynaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20360 |
Mentha pulegiformis |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22062 |
Leptothorax acervorum |
Species |
Formicidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18530 |
Shigella flexneri |
Species |
Enterobacteriaceae |
Bacteria |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18571 |
Drypetes roxburghii |
Species |
Putranjivaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22454 |
Picris radicata |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22582 |
Smenospongia echina |
Species |
Thorectidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO23135 |
Formica fusca |
Species |
Formicidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19074 |
Buddleja variabilis |
Species |
Scrophulariaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21373 |
Vitex trifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21298 |
Leucanthemum maximum |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO16146 |
Osmundaria colensoi |
Species |
Rhodomelaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20678 |
Grindelia nana |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20808 |
Halopitys incurvus |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21798 |
Dacrydium biforme |
Species |
Mytilidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20184 |
Streptomyces misawanensis |
Species |
Streptomycetaceae |
Bacteria |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22248 |
Alkanna hirsutissima |
Species |
Boraginaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20536 |
Salvia nubicola |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO7865 |
Scapania nemorea |
Species |
Scapaniaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21636 |
Didemnum inarmatum |
Species |
Didemnidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21875 |
Persea indica |
Species |
Lauraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO17108 |
Lecanora lividocinerea |
Species |
Lecanoraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21736 |
Abies nobilis |
Species |
Pinaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22762 |
Eremophila serrulata |
Species |
Scrophulariaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO14247 |
Melaleuca uncinata |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22123 |
Disepalum plagioneurum |
Species |
Annonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO14394 |
Hakea saligna |
Species |
Proteaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22188 |
Piper aequale |
Species |
Piperaceae |
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 NPC224684 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 | 284 |
0.1-0.2 | 1280 |
0.2-0.3 | 2661 |
0.3-0.4 | 5209 |
0.4-0.5 | 10413 |
0.5-0.6 | 10593 |
0.6-0.7 | 10161 |
0.7-0.8 | 1598 |
0.8-0.85 | 321 |
0.85-0.9 | 153 |
0.9-0.95 | 20 |
0.95-1 | 4 |
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 NPC224684 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 262 |
0.1-0.2 | 915 |
0.2-0.3 | 1839 |
0.3-0.4 | 2576 |
0.4-0.5 | 2024 |
0.5-0.6 | 1153 |
0.6-0.7 | 352 |
0.7-0.8 | 27 |
0.8-0.85 | 2 |
0.85-0.9 | 0 |
0.9-0.95 | 0 |
0.95-1 | 0 |
Similarity Score |
Similarity Level |
Drug ID |
Developmental Stage |