Natural Product: NPC233143

Natural Product ID:  NPC233143
Common Name:   (-)-Botryodiplodin Dimer
IUPAC Name:   1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone
Synonyms:  
Molecular Formula:   C14H22O5
Standard InCHIKey:  LOKALHOVFCLNSO-IZIREBJPSA-N
Standard InCHI:  InChI=1S/C14H22O5/c1-7-11(9(3)15)5-17-13(7)19-14-8(2)12(6-18-14)10(4)16/h7-8,11-14H,5-6H2,1-4H3/t7-,8-,11-,12-,13+,14+/m1/s1
Canonical SMILES:  C[C@H]1[C@@H](OC[C@H]1C(=O)C)O[C@@H]1OC[C@H]([C@H]1C)C(=O)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
NPO16622 Cathartus quadricollis Species Silvanidae Eukaryota UNPD*
NPO15678 Scarites subterraneus Species Carabidae Eukaryota UNPD*
NPO15176 Centaurea deflexa Species Asteraceae Eukaryota UNPD*
NPO7413 Wedelia biflora Species Asteraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2212 Organism Oncopeltus fasciatus Oncopeltus fasciatus LD50 > 15 ug 17628075

  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 NPC233143 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
0.8519 High Similarity NPC216382
0.7966 Intermediate Similarity NPC220894
0.6053 Remote Similarity NPC474754
0.6029 Remote Similarity NPC295256
0.5972 Remote Similarity NPC470243
0.5965 Remote Similarity NPC282440
0.5875 Remote Similarity NPC101138
0.5875 Remote Similarity NPC82492
0.5875 Remote Similarity NPC51135
0.5875 Remote Similarity NPC25802
0.5833 Remote Similarity NPC305182
0.5783 Remote Similarity NPC221993
0.5775 Remote Similarity NPC119838
0.5735 Remote Similarity NPC268243
0.5733 Remote Similarity NPC179922
0.5714 Remote Similarity NPC325102
0.5714 Remote Similarity NPC473899
0.569 Remote Similarity NPC308301
0.5676 Remote Similarity NPC474755
0.566 Remote Similarity NPC14608
0.5652 Remote Similarity NPC314103
0.561 Remote Similarity NPC478111
0.5606 Remote Similarity NPC132998
0.5606 Remote Similarity NPC322855
0.56 Remote Similarity NPC228727

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC233143 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
0.6029 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5775 Remote Similarity NPD229 Approved

Structure

External Identifiers

PubChem CID   23583009
ChEMBL   CHEMBL2251621
ZINC  

Physicochemical Properties

Molecular Weight:  270.15
ALogP:  -0.7051
MLogP:  2.45
XLogP:  0.228
# Rotatable Bonds:  8
Polar Surface Area:  61.83
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  19

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Similar NPs/Drugs