Natural Product: NPC301725

Natural Product ID:  NPC301725
Common Name:   (2R,3S,5R)-3-Bromo-5-[(E,2S)-4-Bromo-2-Chlorobut-3-En-2-Yl]-2-Methyloxan-2-Ol
IUPAC Name:   (2R,3S,5R)-3-bromo-5-[(E,2S)-4-bromo-2-chlorobut-3-en-2-yl]-2-methyloxan-2-ol
Synonyms:  
Molecular Formula:   C10H15Br2ClO2
Standard InCHIKey:  XHCSYCLPVDIJNC-YEBTWRFZSA-N
Standard InCHI:  InChI=1S/C10H15Br2ClO2/c1-9(13,3-4-11)7-5-8(12)10(2,14)15-6-7/h3-4,7-8,14H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10-/m1/s1
Canonical SMILES:  Br/C=C/[C@]([C@H]1CO[C@@]([C@H](C1)Br)(C)O)(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
NPT20 Organism Candida albicans Candida albicans IZ = 8 mm 10.6019/CHEMBL1201861

  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 NPC301725 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
0.6585 Remote Similarity NPC476603
0.625 Remote Similarity NPC83368
0.622 Remote Similarity NPC476607
0.6098 Remote Similarity NPC150938
0.6076 Remote Similarity NPC476604
0.6049 Remote Similarity NPC476609
0.6024 Remote Similarity NPC476606
0.6 Remote Similarity NPC83436
0.6 Remote Similarity NPC280810
0.5946 Remote Similarity NPC308569
0.5946 Remote Similarity NPC469572
0.5946 Remote Similarity NPC469582
0.5904 Remote Similarity NPC476605
0.5833 Remote Similarity NPC30575
0.5814 Remote Similarity NPC31330
0.5811 Remote Similarity NPC152438
0.5811 Remote Similarity NPC41180
0.5789 Remote Similarity NPC469573
0.5783 Remote Similarity NPC277993
0.5783 Remote Similarity NPC33876
0.5778 Remote Similarity NPC469570
0.5778 Remote Similarity NPC48210
0.573 Remote Similarity NPC273356
0.573 Remote Similarity NPC97491
0.5714 Remote Similarity NPC50435
0.5714 Remote Similarity NPC247826
0.5698 Remote Similarity NPC4436
0.5692 Remote Similarity NPC160588
0.5682 Remote Similarity NPC5361
0.5679 Remote Similarity NPC74722
0.5679 Remote Similarity NPC304690
0.5667 Remote Similarity NPC469556
0.5667 Remote Similarity NPC282598
0.5647 Remote Similarity NPC469581
0.5632 Remote Similarity NPC477088
0.5632 Remote Similarity NPC476610
0.561 Remote Similarity NPC325098
0.5606 Remote Similarity NPC15162
0.5606 Remote Similarity NPC99746
0.5604 Remote Similarity NPC469555

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC301725 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   44584381
ChEMBL   CHEMBL456098
ZINC  

Physicochemical Properties

Molecular Weight:  359.91
ALogP:  2.0016
MLogP:  2.01
XLogP:  3.395
# Rotatable Bonds:  8
Polar Surface Area:  29.46
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  15

Download Data

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