Natural Product: NPC475812

Natural Product ID:  NPC475812
Common Name:   (E)-((4Ar,6S,8Ar)-6-Chloro-5,5,8A-Trimethyloctahydronaphthalen-2(1H)-Ylidene)Methylcarbonimidic Dichloride
IUPAC Name:   N-[(E)-[(4aR,6S,8aR)-6-chloro-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ylidene]methyl]-1,1-dichloromethanimine
Synonyms:  
Molecular Formula:   C15H22Cl3N
Standard InCHIKey:  FWCLKTGCAXVCAJ-ZORBJXORSA-N
Standard InCHI:  InChI=1S/C15H22Cl3N/c1-14(2)11-5-4-10(9-19-13(17)18)8-15(11,3)7-6-12(14)16/h9,11-12H,4-8H2,1-3H3/b10-9+/t11-,12-,15+/m0/s1
Canonical SMILES:  ClC(=N/C=C/1CC[C@@H]2[C@](C1)(C)CC[C@@H](C2(C)C)Cl)Cl
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
NPO12253 Stylotella aurantium NA NA NA PMID[11170682]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 = 0.1 ug/ml PubChem BioAssay data set
NPT168 Cell Line P388 Mus musculus IC50 = 0.1 ug/ml PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens IC50 = 0.1 ug/ml 15104487
NPT170 Cell Line SK-MEL-28 Homo sapiens IC50 = 0.1 ug/ml 20624681

  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 NPC475812 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
0.8438 Intermediate Similarity NPC474596
0.6484 Remote Similarity NPC125771
0.6484 Remote Similarity NPC218902
0.6333 Remote Similarity NPC103290
0.6308 Remote Similarity NPC476681
0.625 Remote Similarity NPC110214
0.623 Remote Similarity NPC193180
0.6197 Remote Similarity NPC152211
0.6197 Remote Similarity NPC28755
0.6081 Remote Similarity NPC476682
0.6029 Remote Similarity NPC474416
0.589 Remote Similarity NPC311809
0.5714 Remote Similarity NPC37792
0.5714 Remote Similarity NPC474456
0.5714 Remote Similarity NPC190232
0.5714 Remote Similarity NPC476683
0.5714 Remote Similarity NPC105246
0.5694 Remote Similarity NPC475696
0.5694 Remote Similarity NPC474415
0.5694 Remote Similarity NPC474457
0.5694 Remote Similarity NPC474528
0.5692 Remote Similarity NPC86683
0.5672 Remote Similarity NPC22765
0.5645 Remote Similarity NPC78551
0.5645 Remote Similarity NPC227632
0.5645 Remote Similarity NPC62086
0.56 Remote Similarity NPC219621

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475812 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
0.5714 Remote Similarity NPD1799 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44584725
ChEMBL   CHEMBL516571
ZINC  

Physicochemical Properties

Molecular Weight:  321.08
ALogP:  3.0184
MLogP:  2.67
XLogP:  5.007
# Rotatable Bonds:  7
Polar Surface Area:  12.36
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  19

Download Data

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Biological Activities  
Similar NPs/Drugs