Natural Product: NPC475786

Natural Product ID:  NPC475786
Common Name:   Pannosane
IUPAC Name:   (1R,1'R,2R,2'R,3R,4S)-2'-bromo-1'-chloro-1,1',2,4-tetramethylspiro[7-oxabicyclo[2.2.1]heptane-3,4'-cyclohexane]
Synonyms:   Pannosane
Molecular Formula:   C15H24BrClO
Standard InCHIKey:  HRAYFOHNJWXJCV-RUDNTAQLSA-N
Standard InCHI:  InChI=1S/C15H24BrClO/c1-10-13(3)6-7-14(4,18-13)15(10)8-5-12(2,17)11(16)9-15/h10-11H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15+/m0/s1
Canonical SMILES:  Br[C@@H]1C[C@]2(CC[C@@]1(C)Cl)[C@@H](C)[C@@]1(O[C@@]2(C)CC1)C
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
NPO27012 Laurencia pannosa Species Rhodomelaceae Eukaryota Malaysia PMID[11374951]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2631 Organism Chromobacterium violaceum Chromobacterium violaceum MIC = 60 ug Open TG-GATES in vivo data: Hematology

  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 NPC475786 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
0.7879 Intermediate Similarity NPC469582
0.7879 Intermediate Similarity NPC308569
0.7879 Intermediate Similarity NPC469572
0.7273 Intermediate Similarity NPC30575
0.6901 Remote Similarity NPC469573
0.6835 Remote Similarity NPC469581
0.6667 Remote Similarity NPC83368
0.6582 Remote Similarity NPC33876
0.6582 Remote Similarity NPC277993
0.6522 Remote Similarity NPC475934
0.6506 Remote Similarity NPC469580
0.6386 Remote Similarity NPC83436
0.6296 Remote Similarity NPC476424
0.6286 Remote Similarity NPC300189
0.6207 Remote Similarity NPC469556
0.619 Remote Similarity NPC329871
0.619 Remote Similarity NPC82843
0.6173 Remote Similarity NPC237510
0.6173 Remote Similarity NPC475793
0.6143 Remote Similarity NPC202146
0.6143 Remote Similarity NPC32222
0.6136 Remote Similarity NPC469555
0.6049 Remote Similarity NPC476422
0.6023 Remote Similarity NPC282598
0.6 Remote Similarity NPC31330
0.5934 Remote Similarity NPC76909
0.5909 Remote Similarity NPC97491
0.5909 Remote Similarity NPC273356
0.5904 Remote Similarity NPC150938
0.5897 Remote Similarity NPC84562
0.5867 Remote Similarity NPC478126
0.5814 Remote Similarity NPC476603
0.5775 Remote Similarity NPC36002
0.5775 Remote Similarity NPC102336
0.5753 Remote Similarity NPC3025
0.5733 Remote Similarity NPC95958
0.5694 Remote Similarity NPC53209
0.5676 Remote Similarity NPC135438
0.5676 Remote Similarity NPC236588
0.5658 Remote Similarity NPC84218
0.5632 Remote Similarity NPC129501
0.5616 Remote Similarity NPC471269
0.5606 Remote Similarity NPC287331
0.5606 Remote Similarity NPC302939

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475786 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
0.5606 Remote Similarity NPD367 Approved

Structure

External Identifiers

PubChem CID   15519440
ChEMBL   CHEMBL515800
ZINC  

Physicochemical Properties

Molecular Weight:  334.07
ALogP:  2.5476
MLogP:  2.78
XLogP:  4.958
# Rotatable Bonds:  6
Polar Surface Area:  9.23
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  18

Download Data

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Similar NPs/Drugs