Natural Product: NPC473453

Natural Product ID:  NPC473453
Common Name:   Laurendecumenyne A
IUPAC Name:   (1S,3R,4S,6R,8R,10R)-4-bromo-3-ethyl-10-hydroperoxy-8-[(Z)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane
Synonyms:  
Molecular Formula:   C15H21BrO4
Standard InCHIKey:  LKCIGYCRLQLMBC-NNNWXBAASA-N
Standard InCHI:  InChI=1S/C15H21BrO4/c1-3-5-6-7-12-14-9-15(20-17)13(19-12)8-10(16)11(4-2)18-14/h1,5-6,10-15,17H,4,7-9H2,2H3/b6-5-/t10-,11+,12+,13+,14-,15+/m0/s1
Canonical SMILES:  C#C/C=CC[C@H]1O[C@@H]2C[C@@H]([C@H](O[C@H]1C[C@H]2OO)CC)Br
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
NPO8764 Laurencia decumbens Species Rhodomelaceae Eukaryota PMID[17711344]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 10 ug/ml 24601675

  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 NPC473453 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
0.8235 Intermediate Similarity NPC271000
0.7867 Intermediate Similarity NPC52781
0.7467 Intermediate Similarity NPC473306
0.7067 Intermediate Similarity NPC471472
0.6667 Remote Similarity NPC247826
0.6623 Remote Similarity NPC473294
0.6533 Remote Similarity NPC13143
0.6533 Remote Similarity NPC294813
0.642 Remote Similarity NPC472174
0.6375 Remote Similarity NPC475762
0.6333 Remote Similarity NPC231784
0.6301 Remote Similarity NPC23418
0.6296 Remote Similarity NPC55652
0.625 Remote Similarity NPC477423
0.6235 Remote Similarity NPC263574
0.6235 Remote Similarity NPC469747
0.622 Remote Similarity NPC24590
0.622 Remote Similarity NPC472173
0.619 Remote Similarity NPC474026
0.6133 Remote Similarity NPC252851
0.6133 Remote Similarity NPC226872
0.6133 Remote Similarity NPC158368
0.6133 Remote Similarity NPC154908
0.6118 Remote Similarity NPC248775
0.6111 Remote Similarity NPC477428
0.6049 Remote Similarity NPC325098
0.6047 Remote Similarity NPC180725
0.6047 Remote Similarity NPC470148
0.6047 Remote Similarity NPC470149
0.6 Remote Similarity NPC477431
0.6 Remote Similarity NPC475711
0.6 Remote Similarity NPC475760
0.5977 Remote Similarity NPC133226
0.5977 Remote Similarity NPC470147
0.5974 Remote Similarity NPC277570
0.5909 Remote Similarity NPC280367
0.5909 Remote Similarity NPC236649
0.5909 Remote Similarity NPC21693
0.5909 Remote Similarity NPC5361
0.5904 Remote Similarity NPC185186
0.5904 Remote Similarity NPC132938
0.5904 Remote Similarity NPC327383
0.5897 Remote Similarity NPC471460
0.5882 Remote Similarity NPC326661
0.5862 Remote Similarity NPC473947
0.5844 Remote Similarity NPC271282
0.5844 Remote Similarity NPC66460
0.5844 Remote Similarity NPC325929
0.5843 Remote Similarity NPC477390
0.5843 Remote Similarity NPC477385
0.5833 Remote Similarity NPC477422
0.5833 Remote Similarity NPC26102
0.5833 Remote Similarity NPC187361
0.5833 Remote Similarity NPC477724
0.5789 Remote Similarity NPC474267
0.5778 Remote Similarity NPC473500
0.5778 Remote Similarity NPC156089
0.5778 Remote Similarity NPC470313
0.5778 Remote Similarity NPC38295
0.5775 Remote Similarity NPC29234
0.5769 Remote Similarity NPC29697
0.5769 Remote Similarity NPC54925
0.5765 Remote Similarity NPC327041
0.5765 Remote Similarity NPC93213
0.5765 Remote Similarity NPC285840
0.5761 Remote Similarity NPC477993
0.5761 Remote Similarity NPC208473
0.5761 Remote Similarity NPC477994
0.5753 Remote Similarity NPC256209
0.5753 Remote Similarity NPC49059
0.5747 Remote Similarity NPC181838
0.5747 Remote Similarity NPC137345
0.5747 Remote Similarity NPC477089
0.5747 Remote Similarity NPC133377
0.5733 Remote Similarity NPC470970
0.5733 Remote Similarity NPC474577
0.5732 Remote Similarity NPC316572
0.573 Remote Similarity NPC469469
0.5714 Remote Similarity NPC329914
0.5714 Remote Similarity NPC155457
0.5714 Remote Similarity NPC477430
0.5698 Remote Similarity NPC49392
0.5698 Remote Similarity NPC190400
0.5698 Remote Similarity NPC229655
0.5698 Remote Similarity NPC170148
0.5696 Remote Similarity NPC475221
0.5682 Remote Similarity NPC1180
0.5679 Remote Similarity NPC330426
0.5679 Remote Similarity NPC271921
0.5679 Remote Similarity NPC104537
0.5679 Remote Similarity NPC22101
0.5679 Remote Similarity NPC475443
0.5679 Remote Similarity NPC148192
0.5679 Remote Similarity NPC473829
0.5679 Remote Similarity NPC127091
0.5676 Remote Similarity NPC477725
0.5676 Remote Similarity NPC477726
0.5676 Remote Similarity NPC52264
0.5663 Remote Similarity NPC474078
0.5652 Remote Similarity NPC470175
0.5634 Remote Similarity NPC473768
0.5634 Remote Similarity NPC475071
0.5632 Remote Similarity NPC233071
0.5632 Remote Similarity NPC110813
0.5625 Remote Similarity NPC250836
0.5625 Remote Similarity NPC473722
0.5618 Remote Similarity NPC100697
0.561 Remote Similarity NPC48218
0.561 Remote Similarity NPC141481
0.561 Remote Similarity NPC324981
0.561 Remote Similarity NPC473559
0.5604 Remote Similarity NPC170286
0.56 Remote Similarity NPC161838
0.56 Remote Similarity NPC470968
0.56 Remote Similarity NPC471960
0.56 Remote Similarity NPC475384
0.56 Remote Similarity NPC477661
0.56 Remote Similarity NPC470969
0.56 Remote Similarity NPC473847
0.56 Remote Similarity NPC470967
0.56 Remote Similarity NPC470966

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473453 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
NPD

Structure

External Identifiers

PubChem CID   23643840
ChEMBL   CHEMBL437203
ZINC  

Physicochemical Properties

Molecular Weight:  344.06
ALogP:  0.91
MLogP:  2.56
XLogP:  2.649
# Rotatable Bonds:  7
Polar Surface Area:  47.92
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  20

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs