Natural Product: NPC470662

Natural Product ID:  NPC470662
Common Name:   Elaiomycin D
IUPAC Name:  
Synonyms:   Elaiomycin D
Molecular Formula:   C13H24N2O4
Standard InCHIKey:  BRLWDWOZGPKZAD-XLTRDJIWSA-N
Standard InCHI:  InChI=1S/C13H24N2O4/c1-11(16)8-6-4-5-7-9-15(18)14-13(10-19-3)12(2)17/h7,9,12-13,17H,4-6,8,10H2,1-3H3/b9-7+,15-14-/t12-,13-/m0/s1
Canonical SMILES:  COC[C@@H]([C@@H](O)C)/N=N(O)/C=C/CCCCC(=O)C
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
NPO32477 Streptomyces sp. Under-species NA NA PMID[23013356]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa IZ = 0 mm 25798528
NPT3473 Organism Mycobacterium vaccae Mycobacterium vaccae IZ = 0 mm 24582402
NPT175 Organism Enterococcus faecalis Enterococcus faecalis IZ = 0 mm PubChem BioAssay data set
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 0 mm 16248836
NPT79 Organism Bacillus subtilis Bacillus subtilis IZ = 0 mm 24856903
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 0 mm 22921744
NPT111 Cell Line K562 Homo sapiens GI50 > 50 ug/ml 19604701
NPT87 Organism Aspergillus fumigatus Aspergillus fumigatus IZ = 0 mm 22871217
NPT165 Cell Line HeLa Homo sapiens CC50 > 50 ug/ml 10.1016/0960-894X(96)00316-2
NPT184 Organism Aspergillus terreus Aspergillus terreus IZ = 0 mm 17938185
NPT737 Cell Line HUVEC Homo sapiens GI50 > 50 ug/ml 17923492
NPT19 Organism Escherichia coli Escherichia coli IZ = 0 mm 19581457
NPT2242 Organism Penicillium chrysogenum Penicillium chrysogenum IZ = 0 mm 18242997
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa IZ = 0 mm 22037378
NPT21 Organism Aspergillus niger Aspergillus niger IZ = 0 mm 25554367
NPT20 Organism Candida albicans Candida albicans IZ = 0 mm 19752282
NPT3474 Organism Sporidiobolus salmonicolor Sporidiobolus salmonicolor IZ = 0 mm 19752282

  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 NPC470662 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
0.8769 High Similarity NPC51166
0.8406 Intermediate Similarity NPC470663
0.7681 Intermediate Similarity NPC470665
0.6618 Remote Similarity NPC470664
0.6067 Remote Similarity NPC470943
0.5857 Remote Similarity NPC473487
0.5854 Remote Similarity NPC97614
0.5844 Remote Similarity NPC47333
0.5843 Remote Similarity NPC474312
0.5823 Remote Similarity NPC296436
0.5823 Remote Similarity NPC176215
0.5769 Remote Similarity NPC55068
0.5733 Remote Similarity NPC302569
0.5733 Remote Similarity NPC168308
0.5694 Remote Similarity NPC473705
0.5647 Remote Similarity NPC470993
0.5647 Remote Similarity NPC470992
0.561 Remote Similarity NPC474812

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470662 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
0.5769 Remote Similarity NPD3210 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL2152469
ZINC  

Physicochemical Properties

Molecular Weight:  272.17
ALogP:  -2.3445
MLogP:  2.23
XLogP:  1.659
# Rotatable Bonds:  14
Polar Surface Area:  87.64
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  19

Download Data

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