Natural Product: NPC181141

Natural Product ID:  NPC181141
Common Name:   Halichonadin F
IUPAC Name:   (1aR,4S,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-amine
Synonyms:   Halichonadin F
Molecular Formula:   C15H27N
Standard InCHIKey:  LBMJBUMOPKGEDQ-RWXDJMAFSA-N
Standard InCHI:  InChI=1S/C15H27N/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13H,5-8,16H2,1-4H3/t9-,10-,11-,12-,13-,15+/m1/s1
Canonical SMILES:  C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@]2(C)N
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
NPO32962 halichondria sp. Species Halichondriidae Eukaryota PMID[18553927]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC = 4 ug/ml PubChem BioAssay data set
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans MIC = 16 ug/ml PubChem BioAssay data set
NPT330 Organism Trichophyton mentagrophytes Trichophyton mentagrophytes MIC = 16 ug/ml PubChem BioAssay data set

  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 NPC181141 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
0.6852 Remote Similarity NPC475272
0.64 Remote Similarity NPC23145
0.64 Remote Similarity NPC90803
0.64 Remote Similarity NPC90506
0.6 Remote Similarity NPC472829
0.5965 Remote Similarity NPC472828
0.5909 Remote Similarity NPC271640
0.5818 Remote Similarity NPC127997
0.5818 Remote Similarity NPC95969
0.58 Remote Similarity NPC246165
0.5781 Remote Similarity NPC53276
0.5738 Remote Similarity NPC472830
0.5714 Remote Similarity NPC201713
0.5692 Remote Similarity NPC469970

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC181141 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
0.6786 Remote Similarity NPD627 Approved
0.6786 Remote Similarity NPD625 Approved
0.6786 Remote Similarity NPD626 Phase 3
0.6786 Remote Similarity NPD628 Phase 3
0.6739 Remote Similarity NPD635 Phase 3
0.6739 Remote Similarity NPD636 Phase 3
0.66 Remote Similarity NPD873 Approved
0.66 Remote Similarity NPD871 Approved
0.6038 Remote Similarity NPD872 Approved
0.6038 Remote Similarity NPD874 Approved
0.6 Remote Similarity NPD346 Approved
0.6 Remote Similarity NPD347 Approved

Structure

External Identifiers

PubChem CID   24970761
ChEMBL   CHEMBL472309
ZINC  

Physicochemical Properties

Molecular Weight:  221.21
ALogP:  0.9691
MLogP:  3
XLogP:  5.011
# Rotatable Bonds:  5
Polar Surface Area:  26.02
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  16

Download Data

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Similar NPs/Drugs