Natural Product: NPC112704
Natural Product ID:   | NPC112704 |
Common Name*:   | VTMFDSJJVNQXLT-XQCMRRNBSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | VTMFDSJJVNQXLT-XQCMRRNBSA-N |
Standard InCHI:   | InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,12-,15?,17?/m1/s1 |
SMILES:   | COc1cc(ccc1[O-])/C=C/C(=O)OC1[C@@H](CC(C[C@H]1O)(C(=O)O)O)O
|
Synthetic Gene Cluster:   |
n.a. |
ChEMBL Identifier:   |
n.a. |
PubChem CID:   |
10177048 |
Chemical Classification**:   |
-
CHEMONTID:0000000 [Organic compounds]
-
[CHEMONTID:0004603] Organic oxygen compounds
-
[CHEMONTID:0000323] Organooxygen compounds
[CHEMONTID:0000129] Alcohols and polyols[CHEMONTID:0001292] Cyclic alcohols and derivatives[CHEMONTID:0002509] Cyclitols and derivatives[CHEMONTID:0002512] Quinic acids 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 |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
|
n.a. |
n.a. |
DOI[10.1016/0045-6535(91)90110-Y] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
DOI[10.1016/j.jfca.2004.07.004] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
DOI[10.1016/j.jfca.2005.08.001] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
retail stores, supermarkets and market stalls in Forssa and in the Helsinki area |
2003–2005 |
DOI[10.1016/j.jfca.2006.05.007] |
NPO28295 |
Foeniculum vulgare |
Species |
Apiaceae |
Eukaryota |
n.a. |
leaf |
n.a. |
DOI[10.1016/S0031-9422(00)94055-X] |
NPO28295 |
Foeniculum vulgare |
Species |
Apiaceae |
Eukaryota |
n.a. |
flower |
n.a. |
DOI[10.3390/70200245] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
cone |
n.a. |
PMID[10336650] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
1996-Sep |
PMID[10352947] |
NPO13757 |
Coptis japonica |
Species |
Ranunculaceae |
Eukaryota |
rhizomes |
n.a. |
n.a. |
PMID[11000020] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[15679315] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[15877880] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[16252923] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
cone |
n.a. |
PMID[17624889] |
NPO28230 |
Stemona japonica |
Species |
Stemonaceae |
Eukaryota |
stems and leaves |
n.a. |
n.a. |
PMID[18163592] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[18460139] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
Northeastern Regional Plant Introduction Station at Geneva |
1966, 1967, and 1968 crop seasons |
PMID[18460139] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[18611049] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[18768384] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[19476340] |
NPO13757 |
Coptis japonica |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
rhizome |
n.a. |
PMID[21401114] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[21800857] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
root |
n.a. |
PMID[21800857] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
exocarp |
n.a. |
PMID[21800857] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[21912858] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
cone |
n.a. |
PMID[22111577] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
flower |
n.a. |
PMID[22166201] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[23790907] |
NPO28295 |
Foeniculum vulgare |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[24617303] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[24948953] |
NPO13056 |
Lophatherum gracile |
Species |
Poaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[25527702] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[25564559] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[2831703] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[29154541] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[6821187] |
NPO24693 |
Prunus cerasus |
Species |
Rosaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
PMID[9917288] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
Roots |
n.a. |
|
Database[FooDB] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
|
n.a. |
n.a. |
Database[FooDB] |
NPO24693 |
Prunus cerasus |
Species |
Rosaceae |
Eukaryota |
Fruits |
n.a. |
|
Database[FooDB] |
NPO24693 |
Prunus cerasus |
Species |
Rosaceae |
Eukaryota |
Fruit |
n.a. |
n.a. |
Database[FooDB] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
Leaf |
n.a. |
n.a. |
Database[FooDB] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
Plant |
n.a. |
n.a. |
Database[FooDB] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
Root |
n.a. |
n.a. |
Database[FooDB] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
Seed |
n.a. |
n.a. |
Database[FooDB] |
NPO24693 |
Prunus cerasus |
Species |
Rosaceae |
Eukaryota |
Seed |
n.a. |
n.a. |
Database[FooDB] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
Shoot |
n.a. |
n.a. |
Database[FooDB] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
Tissue Culture |
n.a. |
n.a. |
Database[FooDB] |
NPO24693 |
Prunus cerasus |
Species |
Rosaceae |
Eukaryota |
|
n.a. |
n.a. |
Database[FooDB] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
Fruit |
n.a. |
n.a. |
Database[FooDB] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO13056 |
Lophatherum gracile |
Species |
Poaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO22622 |
Coptis deltoidea |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO5649 |
Coptis chinensis |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO28295 |
Foeniculum vulgare |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO28230 |
Stemona japonica |
Species |
Stemonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO13757 |
Coptis japonica |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[HerDing] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
|
Database[Phenol-Explorer] |
NPO24693 |
Prunus cerasus |
Species |
Rosaceae |
Eukaryota |
Fruits |
n.a. |
|
Database[Phenol-Explorer] |
NPO13757 |
Coptis japonica |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO28295 |
Foeniculum vulgare |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO28230 |
Stemona japonica |
Species |
Stemonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO5649 |
Coptis chinensis |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO22622 |
Coptis deltoidea |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO13056 |
Lophatherum gracile |
Species |
Poaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCMID] |
NPO13056 |
Lophatherum gracile |
Species |
Poaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO28230 |
Stemona japonica |
Species |
Stemonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO28295 |
Foeniculum vulgare |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO5649 |
Coptis chinensis |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TCM_Taiwan] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO28230 |
Stemona japonica |
Species |
Stemonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO28295 |
Foeniculum vulgare |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO13056 |
Lophatherum gracile |
Species |
Poaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO5649 |
Coptis chinensis |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO29008 |
Coptis teeta |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO13757 |
Coptis japonica |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO22622 |
Coptis deltoidea |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[TM-MC] |
NPO13879 |
Humulus lupulus |
Species |
Cannabaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28295 |
Foeniculum vulgare |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO22622 |
Coptis deltoidea |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO24693 |
Prunus cerasus |
Species |
Rosaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO163 |
Daucus carota |
Species |
Apiaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO28230 |
Stemona japonica |
Species |
Stemonaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO29008 |
Coptis teeta |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO5649 |
Coptis chinensis |
Species |
Ranunculaceae |
Eukaryota |
n.a. |
n.a. |
n.a. |
Database[UNPD] |
NPO13757 |
Coptis japonica |
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 |
NPO24693 |
NPC112704 |
n.a. |
Fruits |
0.06667 |
n.a. |
n.a. |
mg/100g of FW |
Database [Phenol-Explorer] |
NPO163 |
NPC112704 |
n.a. |
n.a. |
0.13333 |
n.a. |
n.a. |
mg/100g of FW |
Database [Phenol-Explorer] |
☑ 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 ![](images/questionmark.png)
●  The left chart: Distribution of similarity level between NPC112704 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 | 311 |
0.1-0.2 | 1280 |
0.2-0.3 | 3336 |
0.3-0.4 | 7398 |
0.4-0.5 | 10052 |
0.5-0.6 | 5292 |
0.6-0.7 | 7149 |
0.7-0.8 | 7437 |
0.8-0.85 | 341 |
0.85-0.9 | 51 |
0.9-0.95 | 49 |
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 NPC112704 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
range |
Tanimoto Coefficient |
0-0.1 | 265 |
0.1-0.2 | 797 |
0.2-0.3 | 1777 |
0.3-0.4 | 2582 |
0.4-0.5 | 1961 |
0.5-0.6 | 1065 |
0.6-0.7 | 580 |
0.7-0.8 | 120 |
0.8-0.85 | 2 |
0.85-0.9 | 0 |
0.9-0.95 | 1 |
0.95-1 | 0 |
Similarity Score |
Similarity Level |
Drug ID |
Developmental Stage |