Natural Product: NPC250954

Natural Product ID:  NPC250954
Common Name:   Lachnophyllum Ester
IUPAC Name:   methyl (E)-dec-2-en-4,6-diynoate
Synonyms:  
Molecular Formula:   C11H12O2
Standard InCHIKey:  LWONXTYZMYZRSU-MDZDMXLPSA-N
Standard InCHI:  InChI=1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9+
Canonical SMILES:  CCCC#CC#C/C=C/C(=O)OC
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
NPO4519 Bergia capensis Species Elatinaceae Eukaryota UNPD*
NPO23430 Prinsepia uniflora Species Rosaceae Eukaryota UNPD*
NPO3891 Lycopodium varium Species Lycopodiaceae Eukaryota UNPD*
NPO3203 Clibadium surinamense Species Asteraceae Eukaryota UNPD*
NPO23303 Drimiopsis maculata Species Hyacinthaceae Eukaryota UNPD*
NPO23934 Hymeniacidon hauraki Species Halichondriidae Eukaryota UNPD*
NPO24261 Mikania pohlii Species Asteraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT176 Organism Artemia salina Artemia salina LC50 = 5 ppm 10.1016/S0305-1978(98)00131-8

  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 NPC250954 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
0.9474 High Similarity NPC297608
0.85 High Similarity NPC281043
0.7826 Intermediate Similarity NPC82446
0.7805 Intermediate Similarity NPC298413
0.7674 Intermediate Similarity NPC41409
0.7609 Intermediate Similarity NPC90490
0.75 Intermediate Similarity NPC65353
0.7381 Intermediate Similarity NPC147824
0.725 Intermediate Similarity NPC122676
0.7 Intermediate Similarity NPC63354
0.6939 Remote Similarity NPC15789
0.6889 Remote Similarity NPC57923
0.6842 Remote Similarity NPC323552
0.6829 Remote Similarity NPC60675
0.6829 Remote Similarity NPC297363
0.6809 Remote Similarity NPC270706
0.6744 Remote Similarity NPC63598
0.6667 Remote Similarity NPC128280
0.66 Remote Similarity NPC275316
0.66 Remote Similarity NPC236338
0.6585 Remote Similarity NPC224651
0.6585 Remote Similarity NPC98098
0.6531 Remote Similarity NPC128520
0.6522 Remote Similarity NPC102879
0.6444 Remote Similarity NPC203382
0.6444 Remote Similarity NPC8270
0.6415 Remote Similarity NPC159535
0.6415 Remote Similarity NPC269615
0.6415 Remote Similarity NPC151761
0.6346 Remote Similarity NPC106531
0.6304 Remote Similarity NPC159773
0.6304 Remote Similarity NPC221250
0.6296 Remote Similarity NPC474913
0.6279 Remote Similarity NPC9290
0.6279 Remote Similarity NPC308418
0.6182 Remote Similarity NPC150717
0.6182 Remote Similarity NPC245002
0.6136 Remote Similarity NPC107877
0.6122 Remote Similarity NPC26600
0.6122 Remote Similarity NPC47946
0.6111 Remote Similarity NPC478120
0.6071 Remote Similarity NPC212730
0.6071 Remote Similarity NPC471279
0.6071 Remote Similarity NPC294938
0.6071 Remote Similarity NPC129150
0.6071 Remote Similarity NPC265551
0.6071 Remote Similarity NPC471277
0.6038 Remote Similarity NPC191643
0.6 Remote Similarity NPC197467
0.6 Remote Similarity NPC226511
0.5968 Remote Similarity NPC225272
0.5965 Remote Similarity NPC254095
0.5965 Remote Similarity NPC223679
0.5918 Remote Similarity NPC312547
0.5893 Remote Similarity NPC230296
0.5893 Remote Similarity NPC86948
0.5893 Remote Similarity NPC221763
0.5862 Remote Similarity NPC82465
0.5862 Remote Similarity NPC302564
0.5862 Remote Similarity NPC474267
0.5862 Remote Similarity NPC97570
0.5862 Remote Similarity NPC159650
0.5862 Remote Similarity NPC22897
0.5814 Remote Similarity NPC146507
0.5814 Remote Similarity NPC310810
0.58 Remote Similarity NPC172042
0.5789 Remote Similarity NPC293437
0.5789 Remote Similarity NPC249850
0.5789 Remote Similarity NPC135863
0.5769 Remote Similarity NPC234084
0.5769 Remote Similarity NPC126184
0.5769 Remote Similarity NPC135698
0.5763 Remote Similarity NPC471278
0.5763 Remote Similarity NPC309408
0.5763 Remote Similarity NPC26223
0.5763 Remote Similarity NPC130953
0.5763 Remote Similarity NPC299730
0.575 Remote Similarity NPC20903
0.5745 Remote Similarity NPC123357
0.5714 Remote Similarity NPC173157
0.5714 Remote Similarity NPC478117
0.569 Remote Similarity NPC21946
0.569 Remote Similarity NPC474084
0.569 Remote Similarity NPC189700
0.5667 Remote Similarity NPC26810
0.566 Remote Similarity NPC221467
0.5636 Remote Similarity NPC477780
0.5636 Remote Similarity NPC477781
0.5625 Remote Similarity NPC270170
0.5625 Remote Similarity NPC7754
0.561 Remote Similarity NPC8466
0.56 Remote Similarity NPC51329
0.56 Remote Similarity NPC6963
0.56 Remote Similarity NPC12907
0.56 Remote Similarity NPC304079

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC250954 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
0.8684 High Similarity NPD9115 Approved
0.6585 Remote Similarity NPD8573 Approved
0.5854 Remote Similarity NPD9114 Clinical (unspecified phase)
0.58 Remote Similarity NPD9378 Approved
0.575 Remote Similarity NPD8187 Phase 3
0.5745 Remote Similarity NPD8839 Phase 3

Structure

External Identifiers

PubChem CID   642290
ChEMBL   CHEMBL2269913
ZINC  

Physicochemical Properties

Molecular Weight:  176.08
ALogP:  1.3788
MLogP:  2.45
XLogP:  3.08
# Rotatable Bonds:  5
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  13

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs