Natural Product: NPC474205

Natural Product ID:  NPC474205
Common Name:   Montiporic Acid A Sodium Salt
IUPAC Name:   sodium;2-dodeca-2,4-diynoxyacetate
Synonyms:   Montiporic Acid A Sodium Salt
Molecular Formula:   C14H20O3.Na
Standard InCHIKey:  PKBDELBTWHEDCZ-UHFFFAOYSA-M
Standard InCHI:  InChI=1S/C14H20O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16;/h2-7,12-13H2,1H3,(H,15,16);/q;+1/p-1
Canonical SMILES:  CCCCCCCC#CC#CCOCC(=O)[O-].[Na+]
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
NPO33414 montipora sp. Species Acroporidae Eukaryota PMID[11520227]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT574 Cell Line XF498 Homo sapiens ED50 = 7.72 ug/ml 23993676
NPT81 Cell Line A549 Homo sapiens ED50 = 6.31 ug/ml 15679330
NPT146 Cell Line SK-OV-3 Homo sapiens ED50 = 7.5 ug/ml 17724156
NPT148 Cell Line HCT-15 Homo sapiens ED50 = 8.3 ug/ml 17724156
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 = 7.97 ug/ml 17724156

  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 NPC474205 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
1.0 High Similarity NPC225963
0.9231 High Similarity NPC144829
0.7826 Intermediate Similarity NPC301482
0.7632 Intermediate Similarity NPC140229
0.7609 Intermediate Similarity NPC473551
0.7556 Intermediate Similarity NPC474204
0.7143 Intermediate Similarity NPC236872
0.7027 Intermediate Similarity NPC232172
0.7 Intermediate Similarity NPC196442
0.7 Intermediate Similarity NPC86545
0.7 Intermediate Similarity NPC301398
0.7 Intermediate Similarity NPC223374
0.675 Remote Similarity NPC286498
0.6667 Remote Similarity NPC40965
0.6667 Remote Similarity NPC128996
0.66 Remote Similarity NPC287811
0.65 Remote Similarity NPC322892
0.6429 Remote Similarity NPC80641
0.641 Remote Similarity NPC5934
0.6341 Remote Similarity NPC154396
0.6316 Remote Similarity NPC88135
0.625 Remote Similarity NPC281883
0.625 Remote Similarity NPC12904
0.6226 Remote Similarity NPC289979
0.6222 Remote Similarity NPC40597
0.6222 Remote Similarity NPC256163
0.6222 Remote Similarity NPC250028
0.6222 Remote Similarity NPC149299
0.619 Remote Similarity NPC155872
0.6154 Remote Similarity NPC127696
0.6136 Remote Similarity NPC316546
0.6111 Remote Similarity NPC110107
0.6098 Remote Similarity NPC286695
0.6087 Remote Similarity NPC53541
0.6053 Remote Similarity NPC248233
0.6047 Remote Similarity NPC80396
0.6047 Remote Similarity NPC154642
0.6047 Remote Similarity NPC24967
0.6047 Remote Similarity NPC103612
0.6 Remote Similarity NPC223249
0.6 Remote Similarity NPC80234
0.5957 Remote Similarity NPC203531
0.5957 Remote Similarity NPC236579
0.5946 Remote Similarity NPC3693
0.5946 Remote Similarity NPC41485
0.5946 Remote Similarity NPC32280
0.5909 Remote Similarity NPC14608
0.5897 Remote Similarity NPC223195
0.5897 Remote Similarity NPC316272
0.5882 Remote Similarity NPC26253
0.587 Remote Similarity NPC165533
0.5833 Remote Similarity NPC23508
0.5814 Remote Similarity NPC325165
0.5789 Remote Similarity NPC201132
0.5789 Remote Similarity NPC166804
0.5789 Remote Similarity NPC127134
0.5778 Remote Similarity NPC201622
0.5778 Remote Similarity NPC305660
0.5778 Remote Similarity NPC54980
0.5778 Remote Similarity NPC22903
0.5769 Remote Similarity NPC55678
0.5745 Remote Similarity NPC163746
0.5745 Remote Similarity NPC103286
0.5714 Remote Similarity NPC147054
0.5714 Remote Similarity NPC287231
0.5714 Remote Similarity NPC35371
0.5714 Remote Similarity NPC47363
0.5714 Remote Similarity NPC168714
0.5714 Remote Similarity NPC41007
0.5714 Remote Similarity NPC178643
0.5652 Remote Similarity NPC31551
0.5652 Remote Similarity NPC81263
0.5652 Remote Similarity NPC219536
0.5645 Remote Similarity NPC477982
0.5641 Remote Similarity NPC143211
0.5636 Remote Similarity NPC269615
0.5625 Remote Similarity NPC71317
0.5625 Remote Similarity NPC129972
0.5625 Remote Similarity NPC301528
0.56 Remote Similarity NPC52700
0.56 Remote Similarity NPC63182
0.56 Remote Similarity NPC145045
0.56 Remote Similarity NPC105329

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474205 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
0.641 Remote Similarity NPD8856 Phase 2
0.625 Remote Similarity NPD9636 Phase 2
0.5789 Remote Similarity NPD8989 Approved
0.575 Remote Similarity NPD9191 Approved
0.5714 Remote Similarity NPD2699 Approved
0.5686 Remote Similarity NPD6125 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44567166
ChEMBL   CHEMBL463467
ZINC  

Physicochemical Properties

Molecular Weight:  235.13
ALogP:  -1.4074
MLogP:  2.67
XLogP:  3.757
# Rotatable Bonds:  10
Polar Surface Area:  49.36
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  17

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs