Natural Product: NPC195109

Natural Product ID:  NPC195109
Common Name:   (3Z,6Z)-3,6,9-Decatrienyl Sulfate
IUPAC Name:   [(3Z,6Z)-deca-3,6,9-trienyl] hydrogen sulfate
Synonyms:   (3Z,6Z)-3,6,9-Decatrienyl Sulfate
Molecular Formula:   C10H16O4S
Standard InCHIKey:  QIMWCSPXMQZZSR-UTOQUPLUSA-N
Standard InCHI:  InChI=1S/C10H16O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2,4-5,7-8H,1,3,6,9-10H2,(H,11,12,13)/b5-4-,8-7-
Canonical SMILES:  C=CC/C=CC/C=CCCOS(=O)(=O)O
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
NPO21633 Halocynthia roretzi Species Pyuridae Eukaryota PMID[7853012]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT5959 Organism Umbelopsis ramanniana Umbelopsis ramanniana IZ = 10 mm 18452334
NPT1845 Organism Vibrio alginolyticus Vibrio alginolyticus IZ = 12 mm 20363636

  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 NPC195109 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
0.8919 High Similarity NPC171978
0.8919 High Similarity NPC277382
0.8462 Intermediate Similarity NPC469713
0.6842 Remote Similarity NPC197356
0.6842 Remote Similarity NPC63121
0.6512 Remote Similarity NPC123357
0.6429 Remote Similarity NPC34873
0.6429 Remote Similarity NPC40434
0.6429 Remote Similarity NPC226511
0.6279 Remote Similarity NPC15934
0.625 Remote Similarity NPC250734
0.6222 Remote Similarity NPC187922
0.6136 Remote Similarity NPC103236
0.6136 Remote Similarity NPC27444
0.6136 Remote Similarity NPC329762
0.6098 Remote Similarity NPC58957
0.5909 Remote Similarity NPC182840
0.5909 Remote Similarity NPC255042
0.5909 Remote Similarity NPC57011
0.5909 Remote Similarity NPC103213
0.5909 Remote Similarity NPC29091
0.5893 Remote Similarity NPC329424
0.587 Remote Similarity NPC149668
0.587 Remote Similarity NPC206906
0.587 Remote Similarity NPC304151
0.5833 Remote Similarity NPC221379
0.5833 Remote Similarity NPC160628
0.58 Remote Similarity NPC477778
0.5778 Remote Similarity NPC56917
0.5745 Remote Similarity NPC252978
0.5745 Remote Similarity NPC116934
0.5714 Remote Similarity NPC72258
0.5714 Remote Similarity NPC35141
0.5714 Remote Similarity NPC157096
0.5714 Remote Similarity NPC124183
0.566 Remote Similarity NPC475723
0.5652 Remote Similarity NPC33489
0.5652 Remote Similarity NPC269823
0.5625 Remote Similarity NPC101616
0.5625 Remote Similarity NPC138935
0.5625 Remote Similarity NPC108195
0.56 Remote Similarity NPC318549

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC195109 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
0.5625 Remote Similarity NPD6096 Approved
0.5625 Remote Similarity NPD6097 Approved

Structure

External Identifiers

PubChem CID   10399046
ChEMBL   CHEMBL460439
ZINC  

Physicochemical Properties

Molecular Weight:  232.08
ALogP:  0.9824
MLogP:  2.01
XLogP:  1.948
# Rotatable Bonds:  9
Polar Surface Area:  71.98
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  15

Download Data

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Biological Activities  
Similar NPs/Drugs