Natural Product: NPC272804
Natural Product ID:   | NPC272804 |
Common Name*:   | AQNLWBUTGIPKLD-OSRSDYAFSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | AQNLWBUTGIPKLD-OSRSDYAFSA-N |
Standard InCHI:   | InChI=1S/C17H28O2/c1-12-6-7-13-15(2,3)9-5-10-16(13,4)17(12)11-8-14(18)19-17/h12-13H,5-11H2,1-4H3/t12-,13+,16+,17-/m1/s1 |
SMILES:   | C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@]21CCC(=O)O2
|
Synthetic Gene Cluster:   |
n.a. |
ChEMBL Identifier:   |
n.a. |
PubChem CID:   |
15559824 |
Chemical Classification**:   |
-
CHEMONTID:0000000 [Organic compounds]
-
[CHEMONTID:0000002] Organoheterocyclic compounds
-
[CHEMONTID:0000050] Lactones
[CHEMONTID:0001245] Gamma butyrolactones
|
*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] |
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] |
NPO21373 |
Vitex trifolia |
Species |
Lamiaceae |
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[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] |
NPO23135 |
Formica fusca |
Species |
Formicidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO19694 |
Senecio scandens |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO15454 |
Vitex rotundifolia |
Species |
Lamiaceae |
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] |
NPO22188 |
Piper aequale |
Species |
Piperaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO20954 |
Haloxylon salicornicum |
Species |
Chenopodiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO23218 |
Viscum coloratum |
Species |
Viscaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO22819 |
Rodgersia podophylla |
Species |
Saxifragaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21373 |
Vitex trifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO21373 |
Vitex trifolia |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO23135 |
Formica fusca |
Species |
Formicidae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO15454 |
Vitex rotundifolia |
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] |
NPO21373 |
Vitex trifolia |
Species |
Lamiaceae |
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] |
NPO20536 |
Salvia nubicola |
Species |
Lamiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21505 |
Calea megacephala |
Species |
Asteraceae |
Eukaryota |
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] |
NPO22062 |
Leptothorax acervorum |
Species |
Formicidae |
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] |
NPO21736 |
Abies nobilis |
Species |
Pinaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22582 |
Smenospongia echina |
Species |
Thorectidae |
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] |
NPO22123 |
Disepalum plagioneurum |
Species |
Annonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22762 |
Eremophila serrulata |
Species |
Scrophulariaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO14394 |
Hakea saligna |
Species |
Proteaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO5952 |
Phegopteris bukoensis |
Species |
Thelypteridaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22248 |
Alkanna hirsutissima |
Species |
Boraginaceae |
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] |
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] |
NPO18212 |
Rhododendron ferrugineum |
Species |
Ericaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO19921 |
Polyphaga sinensis |
Species |
n.a. |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO14247 |
Melaleuca uncinata |
Species |
Myrtaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21113 |
Coronophora gregaria |
Species |
Nitschkiaceae |
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] |
NPO19694 |
Senecio scandens |
Species |
Asteraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22188 |
Piper aequale |
Species |
Piperaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO21998 |
Corydalis cornuta |
Species |
Papaveraceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO7080 |
Monascus purpureus |
Species |
Aspergillaceae |
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] |
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] |
NPO21247 |
Nephroma australe |
Species |
Nephromataceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO18530 |
Shigella flexneri |
Species |
Enterobacteriaceae |
Bacteria |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO20954 |
Haloxylon salicornicum |
Species |
Chenopodiaceae |
Eukaryota |
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] |
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] |
NPO20808 |
Halopitys incurvus |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22819 |
Rodgersia podophylla |
Species |
Saxifragaceae |
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] |
☑ 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 NPC272804 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 | 328 |
0.1-0.2 | 3823 |
0.2-0.3 | 16108 |
0.3-0.4 | 8596 |
0.4-0.5 | 6423 |
0.5-0.6 | 5512 |
0.6-0.7 | 1661 |
0.7-0.8 | 222 |
0.8-0.85 | 17 |
0.85-0.9 | 4 |
0.9-0.95 | 2 |
0.95-1 | 1 |
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 NPC272804 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 370 |
0.1-0.2 | 3862 |
0.2-0.3 | 3443 |
0.3-0.4 | 875 |
0.4-0.5 | 272 |
0.5-0.6 | 221 |
0.6-0.7 | 87 |
0.7-0.8 | 20 |
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 |