Natural Product: NPC469573

Natural Product ID:  NPC469573
Common Name:   Deoxy Isocaespitol
IUPAC Name:   (3S,6R)-3-bromo-6-[(1R,3S,4S)-4-bromo-3-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane
Synonyms:   Deoxy Isocaespitol
Molecular Formula:   C15H25Br2ClO
Standard InCHIKey:  FGWVVJIZZSRMKT-FUQNVFFISA-N
Standard InCHI:  InChI=1S/C15H25Br2ClO/c1-13(2)11(16)6-8-15(4,19-13)10-5-7-14(3,17)12(18)9-10/h10-12H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m1/s1
Canonical SMILES:  Br[C@H]1CC[C@](OC1(C)C)(C)[C@@H]1CC[C@]([C@H](C1)Cl)(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
NPO29486 Laurencia catarinensis Species Rhodomelaceae Eukaryota Brazil PMID[20039643]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT139 Cell Line HT-29 Homo sapiens IC50 = 27300 nM 18243703
NPT83 Cell Line MCF7 Homo sapiens IC50 = 31700 nM 21741249
NPT762 Cell Line A-431 Homo sapiens IC50 = 30700 nM 26105195

  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 NPC469573 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
0.8667 High Similarity NPC469572
0.8667 High Similarity NPC308569
0.8667 High Similarity NPC469582
0.8261 Intermediate Similarity NPC150938
0.7222 Intermediate Similarity NPC83368
0.7123 Intermediate Similarity NPC277993
0.7123 Intermediate Similarity NPC33876
0.6933 Remote Similarity NPC469581
0.6901 Remote Similarity NPC475786
0.6582 Remote Similarity NPC469580
0.6441 Remote Similarity NPC302939
0.6441 Remote Similarity NPC287331
0.6353 Remote Similarity NPC76909
0.6341 Remote Similarity NPC97491
0.6341 Remote Similarity NPC273356
0.6265 Remote Similarity NPC469556
0.619 Remote Similarity NPC469555
0.6076 Remote Similarity NPC30575
0.6056 Remote Similarity NPC110214
0.5789 Remote Similarity NPC301725
0.5663 Remote Similarity NPC83436
0.5647 Remote Similarity NPC215175

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469573 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
0.6441 Remote Similarity NPD367 Approved

Structure

External Identifiers

PubChem CID   46881071
ChEMBL   CHEMBL1088007
ZINC  

Physicochemical Properties

Molecular Weight:  414.00
ALogP:  3.5986
MLogP:  2.67
XLogP:  5.941
# Rotatable Bonds:  8
Polar Surface Area:  9.23
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  19

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