Natural Product: NPC313553

Natural Product ID:  NPC313553
Common Name:   3,7-Dihydroxytropolone
IUPAC Name:   2,3,4-trihydroxycyclohepta-2,4,6-trien-1-one
Synonyms:  
Molecular Formula:   C7H6O4
Standard InCHIKey:  HQLHJCFATKAUSO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H6O4/c8-4-2-1-3-5(9)7(11)6(4)10/h1-3H,(H3,8,9,10,11)
Canonical SMILES:  Oc1cccc(c(c1=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
NPO8686.1 Streptomyces tropolofaciens k611-97 Subspecies Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 10000 nM 9435892
NPT319 Cell Line B16 Mus musculus IC50 = 260 nM 25089179
NPT319 Cell Line B16 Mus musculus IC50 = 60000 nM 25089179
NPT319 Cell Line B16 Mus musculus IC50 = 90000 nM 25089179
NPT319 Cell Line B16 Mus musculus IC50 = 70000 nM 25089179
NPT2 Others Unspecified IC50 = 8000 nM 25089179
NPT2 Others Unspecified IC50 = 60000 nM 25089179
NPT5876 Individual Protein Dopamine beta-hydroxylase Homo sapiens IC50 = 3000 nM 25089179
NPT2 Others Unspecified IC50 = 20000 nM 25089179
NPT2 Others Unspecified IC50 = 3200 nM 25089179
NPT2 Others Unspecified IC50 = 40000 nM 25089179
NPT2 Others Unspecified IC50 = 11000 nM 25089179
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 = 300 nM 25089179
NPT2 Others Unspecified Inhibition = 54 % 25089179
NPT2 Others Unspecified Inhibition = 2 % 25089179

  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 NPC313553 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
0.7547 Intermediate Similarity NPC229046
0.7547 Intermediate Similarity NPC46565
0.7091 Intermediate Similarity NPC116366
0.6842 Remote Similarity NPC297280
0.678 Remote Similarity NPC281195
0.6731 Remote Similarity NPC158853
0.6667 Remote Similarity NPC135537
0.6545 Remote Similarity NPC221467
0.6458 Remote Similarity NPC107877
0.6441 Remote Similarity NPC51846
0.6429 Remote Similarity NPC43053
0.64 Remote Similarity NPC8270
0.6275 Remote Similarity NPC221250
0.623 Remote Similarity NPC189700
0.6111 Remote Similarity NPC110396
0.6102 Remote Similarity NPC129710
0.6078 Remote Similarity NPC2741
0.6071 Remote Similarity NPC122212
0.6071 Remote Similarity NPC137419
0.6034 Remote Similarity NPC137396
0.6032 Remote Similarity NPC98519
0.6 Remote Similarity NPC63598
0.6 Remote Similarity NPC87137
0.6 Remote Similarity NPC475618
0.5957 Remote Similarity NPC304788
0.5926 Remote Similarity NPC106547
0.5926 Remote Similarity NPC75134
0.5902 Remote Similarity NPC324224
0.5902 Remote Similarity NPC472808
0.5846 Remote Similarity NPC190049
0.5833 Remote Similarity NPC98098
0.5833 Remote Similarity NPC224651
0.5821 Remote Similarity NPC146811
0.5806 Remote Similarity NPC474825
0.5806 Remote Similarity NPC245650
0.5806 Remote Similarity NPC71755
0.5781 Remote Similarity NPC130953
0.5758 Remote Similarity NPC471611
0.5735 Remote Similarity NPC122627
0.5714 Remote Similarity NPC107848
0.5714 Remote Similarity NPC60675
0.5714 Remote Similarity NPC297363
0.5694 Remote Similarity NPC122244
0.5672 Remote Similarity NPC7940
0.5652 Remote Similarity NPC309466
0.5652 Remote Similarity NPC63873
0.5645 Remote Similarity NPC150717
0.5625 Remote Similarity NPC86789
0.5625 Remote Similarity NPC97570

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC313553 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
0.6731 Remote Similarity NPD9090 Phase 3
0.6333 Remote Similarity NPD9287 Clinical (unspecified phase)
0.6167 Remote Similarity NPD9286 Clinical (unspecified phase)
0.6154 Remote Similarity NPD9297 Discontinued
0.6154 Remote Similarity NPD9091 Suspended
0.5833 Remote Similarity NPD8573 Approved
0.5789 Remote Similarity NPD4220 Pre-registration

Structure

External Identifiers

PubChem CID   128646
ChEMBL   CHEMBL135189
ZINC  

Physicochemical Properties

Molecular Weight:  154.03
ALogP:  -0.5497
MLogP:  1.79
XLogP:  1.474
# Rotatable Bonds:  3
Polar Surface Area:  77.76
# H-Bond Aceptor:  4
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  11

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Similar NPs/Drugs