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

  Biological Activity

  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).

  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).

Structure

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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

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Similar NPs/Drugs