Natural Product: NPC110214

Natural Product ID:  NPC110214
Common Name:   (2R,6S,8S,9S)-2,9-Dibromo-8-Chloro-1,1,9-Trimethyl-5-Methylenespiro[5.5]Undecane
IUPAC Name:   (4R,6S,9S,10S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
Synonyms:  
Molecular Formula:   C15H23Br2Cl
Standard InCHIKey:  ZLKDKQRNGQWCDI-DHMWGJHJSA-N
Standard InCHI:  InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,17)12(18)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m1/s1
Canonical SMILES:  C=C1CC[C@H](C([C@@]21CC[C@]([C@H](C2)Cl)(C)Br)(C)C)Br
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
NPO19629 Laurencia scoparia Species Rhodomelaceae Eukaryota PMID[11754610]
NPO4545 Canavalia gladiata Species Fabaceae Eukaryota UNPD*
NPO27811 Tovomita mangle Species Clusiaceae Eukaryota UNPD*
NPO13493 Mauremys reevesii Species Geoemydidae Eukaryota UNPD*
NPO27669 Sarcococca ruscifolia Species Buxaceae Eukaryota UNPD*
NPO8821 Delphinium dictyocarpum Species Ranunculaceae Eukaryota UNPD*
NPO5527 Ligularia atroviolacea Species Asteraceae Eukaryota UNPD*
NPO10341 Pseudogymnoascus pannorum Species Pseudeurotiaceae Eukaryota UNPD*
NPO1054 Peucedanum graveolens Species Apiaceae Eukaryota UNPD*
NPO1221 Juniperus serawschanica Species Cupressaceae Eukaryota UNPD*
NPO27755 Helleborus odorus Species Ranunculaceae Eukaryota UNPD*
NPO2329 Scutellaria glabra Species Lamiaceae Eukaryota UNPD*
NPO666 Cymbidium aloifolium Species Orchidaceae Eukaryota UNPD*
NPO27650 Doliocarpus amazonicus Species Dilleniaceae Eukaryota UNPD*
NPO26923 Baccharis trinervis Species Asteraceae Eukaryota UNPD*
NPO18938 Ladeania juncea Species Fabaceae Eukaryota UNPD*
NPO27592 Nicotiana tomentosa Species Solanaceae Eukaryota UNPD*
NPO14161 Streptomyces toxytricini Species Streptomycetaceae Bacteria UNPD*
NPO15600 Trifolium pannonicum Species Fabaceae Eukaryota UNPD*
NPO2491 Laurencia obtusa Species Rhodomelaceae Eukaryota UNPD*
NPO27690 Cochlearia arctica Species Brassicaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3503 Organism Nippostrongylus brasiliensis Nippostrongylus brasiliensis Activity < 0.1 nM 11754610

  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 NPC110214 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
0.7692 Intermediate Similarity NPC52966
0.7403 Intermediate Similarity NPC273356
0.7403 Intermediate Similarity NPC97491
0.7344 Intermediate Similarity NPC183031
0.7031 Intermediate Similarity NPC469962
0.6951 Remote Similarity NPC76909
0.6774 Remote Similarity NPC469971
0.6711 Remote Similarity NPC30575
0.6667 Remote Similarity NPC83436
0.6515 Remote Similarity NPC469967
0.6271 Remote Similarity NPC193180
0.6271 Remote Similarity NPC474773
0.6271 Remote Similarity NPC180409
0.625 Remote Similarity NPC475812
0.6167 Remote Similarity NPC99746
0.6102 Remote Similarity NPC103290
0.6056 Remote Similarity NPC469573
0.6049 Remote Similarity NPC31330
0.6 Remote Similarity NPC160588
0.5972 Remote Similarity NPC474596
0.5932 Remote Similarity NPC51086
0.5769 Remote Similarity NPC475077
0.5738 Remote Similarity NPC190232
0.5738 Remote Similarity NPC105246
0.5698 Remote Similarity NPC282598
0.5692 Remote Similarity NPC22765
0.5667 Remote Similarity NPC78551
0.5667 Remote Similarity NPC227632
0.5667 Remote Similarity NPC62086
0.5663 Remote Similarity NPC476603

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC110214 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
0.5738 Remote Similarity NPD1799 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   14239683
ChEMBL   CHEMBL521753
ZINC  

Physicochemical Properties

Molecular Weight:  395.99
ALogP:  3.7868
MLogP:  2.78
XLogP:  5.784
# Rotatable Bonds:  6
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  18

Download Data

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