Natural Product: NPC469572

Natural Product ID:  NPC469572
Common Name:   Deoxycaespitol
IUPAC Name:   (3S,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane
Synonyms:   Deoxycaespitol
Molecular Formula:   C15H25Br2ClO
Standard InCHIKey:  FIHHUYBIKUKVFD-BUONHZGMSA-N
Standard InCHI:  InChI=1S/C15H25Br2ClO/c1-13(2)11(16)6-8-15(4,19-13)10-5-7-14(3,18)12(17)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)Br)(C)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
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 = 12500 nM 18243703
NPT83 Cell Line MCF7 Homo sapiens IC50 = 11200 nM 21741249
NPT762 Cell Line A-431 Homo sapiens IC50 = 13100 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 NPC469572 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
1.0 High Similarity NPC308569
1.0 High Similarity NPC469582
0.8667 High Similarity NPC469573
0.8209 Intermediate Similarity NPC83368
0.8088 Intermediate Similarity NPC33876
0.8088 Intermediate Similarity NPC277993
0.7879 Intermediate Similarity NPC475786
0.7857 Intermediate Similarity NPC469581
0.7432 Intermediate Similarity NPC469580
0.7222 Intermediate Similarity NPC150938
0.7051 Intermediate Similarity NPC469556
0.6962 Remote Similarity NPC469555
0.6892 Remote Similarity NPC30575
0.6667 Remote Similarity NPC302939
0.6667 Remote Similarity NPC287331
0.641 Remote Similarity NPC83436
0.6092 Remote Similarity NPC469538
0.5946 Remote Similarity NPC301725
0.593 Remote Similarity NPC76909
0.5904 Remote Similarity NPC97491
0.5904 Remote Similarity NPC273356
0.5833 Remote Similarity NPC282598
0.5824 Remote Similarity NPC475934
0.5802 Remote Similarity NPC31330
0.5802 Remote Similarity NPC476603
0.5769 Remote Similarity NPC237510
0.5769 Remote Similarity NPC475793
0.5765 Remote Similarity NPC48210
0.5765 Remote Similarity NPC469570
0.5667 Remote Similarity NPC82843
0.5658 Remote Similarity NPC476604
0.5645 Remote Similarity NPC108441
0.5645 Remote Similarity NPC77550
0.5632 Remote Similarity NPC280810

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469572 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
0.6667 Remote Similarity NPD367 Approved
0.5645 Remote Similarity NPD386 Approved
0.5645 Remote Similarity NPD388 Approved

Structure

External Identifiers

PubChem CID   46881069
ChEMBL   CHEMBL1088005
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

Download Data

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