Natural Product: NPC99746

Natural Product ID:  NPC99746
Common Name:   Anverene
IUPAC Name:   (E,3R,4S,6S)-1,4,7-tribromo-3,6-dichloro-3,7-dimethyloct-1-ene
Synonyms:   Anverene
Molecular Formula:   C10H15Br3Cl2
Standard InCHIKey:  WKBBLSRQTDAPOH-PXGKHDNCSA-N
Standard InCHI:  InChI=1S/C10H15Br3Cl2/c1-9(2,13)8(14)6-7(12)10(3,15)4-5-11/h4-5,7-8H,6H2,1-3H3/b5-4+/t7-,8-,10+/m0/s1
Canonical SMILES:  Br/C=C/[C@]([C@H](C[C@@H](C(Br)(C)C)Cl)Br)(Cl)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
NPO32988 antarctic peninsula Species NA NA PMID[15332845]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1531 Organism Enterococcus faecium Enterococcus faecium IZ = 8 mm 1336040

  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 NPC99746 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
0.9268 High Similarity NPC160588
0.9268 High Similarity NPC180409
0.878 High Similarity NPC51086
0.8372 Intermediate Similarity NPC474773
0.7407 Intermediate Similarity NPC183031
0.7333 Intermediate Similarity NPC107849
0.7059 Intermediate Similarity NPC469971
0.7037 Intermediate Similarity NPC469962
0.6957 Remote Similarity NPC469969
0.6957 Remote Similarity NPC259702
0.6897 Remote Similarity NPC52966
0.6889 Remote Similarity NPC55269
0.6727 Remote Similarity NPC469967
0.6522 Remote Similarity NPC101811
0.62 Remote Similarity NPC473533
0.6167 Remote Similarity NPC110214
0.6087 Remote Similarity NPC201753
0.5962 Remote Similarity NPC159420
0.5814 Remote Similarity NPC16561
0.5606 Remote Similarity NPC301725

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC99746 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
NPD

Structure

External Identifiers

PubChem CID   11178318
ChEMBL   CHEMBL455882
ZINC  

Physicochemical Properties

Molecular Weight:  441.81
ALogP:  4.4724
MLogP:  2.01
XLogP:  6.115
# Rotatable Bonds:  13
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  15

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Similar NPs/Drugs