Natural Product: NPC477776

Natural Product ID:  NPC477776
Common Name:   2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid
IUPAC Name:   2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylacetic acid
Synonyms:  
Molecular Formula:   C17H26O2S
Standard InCHIKey:  KBTOOHDAHNWJDH-LTKCOYKYSA-N
Standard InCHI:  InChI=1S/C17H26O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17(18)19/h3-4,6-7,9-10,12-13H,2,5,8,11,14-16H2,1H3,(H,18,19)/b4-3-,7-6-,10-9-,13-12-
Canonical SMILES:  CC/C=CC/C=CC/C=CC/C=CCCSCC(=O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO21324 Plantago major Species Plantaginaceae Eukaryota Whole Plant the surroundings of Uppsala, Sweden 1998-SEP PMID[11421736]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ratio IC50 = 1.9 11421736
NPT1665 Individual Protein Cyclooxygenase-1 Bos taurus IC50 = 84000 nM 11421736
NPT325 Individual Protein Cyclooxygenase-2 Ovis aries IC50 = 160000 nM 11421736

  Similar Natural Products 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 NPC477776 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9149 High Similarity NPC477777
0.8958 High Similarity NPC477779
0.6939 Remote Similarity NPC270796
0.6667 Remote Similarity NPC117572
0.6415 Remote Similarity NPC91495
0.6327 Remote Similarity NPC123357
0.6327 Remote Similarity NPC8270
0.6296 Remote Similarity NPC477778
0.6296 Remote Similarity NPC5413
0.6296 Remote Similarity NPC149821
0.625 Remote Similarity NPC226511
0.6226 Remote Similarity NPC308331
0.6226 Remote Similarity NPC42304
0.6222 Remote Similarity NPC14778
0.6207 Remote Similarity NPC317548
0.62 Remote Similarity NPC221250
0.6182 Remote Similarity NPC59051
0.6154 Remote Similarity NPC6963
0.6154 Remote Similarity NPC304079
0.6111 Remote Similarity NPC207292
0.6078 Remote Similarity NPC187922
0.6071 Remote Similarity NPC284212
0.6071 Remote Similarity NPC43053
0.6071 Remote Similarity NPC48162
0.5965 Remote Similarity NPC92114
0.5862 Remote Similarity NPC70387
0.5862 Remote Similarity NPC145235
0.5862 Remote Similarity NPC1813
0.5862 Remote Similarity NPC36061
0.5862 Remote Similarity NPC139029
0.5862 Remote Similarity NPC477781
0.5862 Remote Similarity NPC321062
0.5862 Remote Similarity NPC294548
0.5862 Remote Similarity NPC477780
0.5789 Remote Similarity NPC28205
0.5789 Remote Similarity NPC178586
0.5769 Remote Similarity NPC57923
0.5763 Remote Similarity NPC32467
0.5763 Remote Similarity NPC87564
0.5763 Remote Similarity NPC6095
0.5763 Remote Similarity NPC290563
0.5763 Remote Similarity NPC25417
0.5763 Remote Similarity NPC424
0.5763 Remote Similarity NPC261831
0.5763 Remote Similarity NPC322461
0.5763 Remote Similarity NPC85813
0.5763 Remote Similarity NPC154245
0.5763 Remote Similarity NPC88966
0.5763 Remote Similarity NPC281972
0.5714 Remote Similarity NPC207815
0.569 Remote Similarity NPC281245
0.569 Remote Similarity NPC303765
0.569 Remote Similarity NPC129458
0.5682 Remote Similarity NPC319333
0.5667 Remote Similarity NPC473863
0.5667 Remote Similarity NPC274290
0.5636 Remote Similarity NPC197467
0.5636 Remote Similarity NPC128280
0.5614 Remote Similarity NPC221467
0.5614 Remote Similarity NPC224227

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC477776 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6939 Remote Similarity NPD5326 Phase 3
0.6667 Remote Similarity NPD39 Approved
0.6667 Remote Similarity NPD4222 Approved
0.6296 Remote Similarity NPD3173 Approved
0.6296 Remote Similarity NPD4220 Pre-registration
0.6154 Remote Similarity NPD6096 Approved
0.6154 Remote Similarity NPD6097 Approved
0.6038 Remote Similarity NPD3174 Discontinued
0.6034 Remote Similarity NPD539 Approved
0.5862 Remote Similarity NPD3172 Approved
0.5818 Remote Similarity NPD5343 Approved
0.5763 Remote Similarity NPD4266 Approved
0.5763 Remote Similarity NPD3195 Phase 2
0.5763 Remote Similarity NPD3194 Approved
0.5763 Remote Similarity NPD3196 Approved

Structure

External Identifiers

PubChem CID   44559940
ChEMBL   CHEMBL447250
ZINC  

Physicochemical Properties

Molecular Weight:  294.17
ALogP:  1.6943
MLogP:  3
XLogP:  6.475
# Rotatable Bonds:  14
Polar Surface Area:  62.6
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  20

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs