Natural Product: NPC471460

Natural Product ID:  NPC471460
Common Name:   Laurenmariallene
IUPAC Name:   (2S,3aR,6aS)-6-bromo-5-[(1Z,3Z)-4-bromohexa-1,3-dienyl]-2-(3-bromopropa-1,2-dienyl)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan
Synonyms:   Laurenmariallene
Molecular Formula:   C15H15Br3O2
Standard InCHIKey:  XESWLEVPFYXKLI-UIRRHHTJSA-N
Standard InCHI:  InChI=1S/C15H15Br3O2/c1-2-10(17)5-3-7-12-14(18)15-13(20-12)9-11(19-15)6-4-8-16/h3,5-8,11,13,15H,2,9H2,1H3/b7-3-,10-5-/t4?,11-,13-,15+/m1/s1
Canonical SMILES:  BrC=C=C[C@@H]1C[C@@H]2[C@H](O1)C(=C(O2)/C=CC=C(CC)/Br)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
NPO21944 Laurencia mariannensis Species Rhodomelaceae Eukaryota PMID[18076141]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT19 Organism Escherichia coli Escherichia coli IZ = 7 mm 23891163

  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 NPC471460 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
0.697 Remote Similarity NPC223804
0.6944 Remote Similarity NPC477431
0.6765 Remote Similarity NPC474711
0.6765 Remote Similarity NPC474588
0.6515 Remote Similarity NPC151923
0.6515 Remote Similarity NPC9611
0.6479 Remote Similarity NPC474723
0.6479 Remote Similarity NPC474729
0.6463 Remote Similarity NPC8161
0.6447 Remote Similarity NPC162571
0.6447 Remote Similarity NPC112983
0.6389 Remote Similarity NPC90463
0.6389 Remote Similarity NPC271000
0.6316 Remote Similarity NPC477423
0.6216 Remote Similarity NPC276299
0.6184 Remote Similarity NPC494
0.6164 Remote Similarity NPC477456
0.6164 Remote Similarity NPC53136
0.6164 Remote Similarity NPC173409
0.6164 Remote Similarity NPC477457
0.6125 Remote Similarity NPC238554
0.6125 Remote Similarity NPC225022
0.6081 Remote Similarity NPC182794
0.6081 Remote Similarity NPC476589
0.6056 Remote Similarity NPC133600
0.6053 Remote Similarity NPC471472
0.6053 Remote Similarity NPC473294
0.6026 Remote Similarity NPC159547
0.6 Remote Similarity NPC52781
0.6 Remote Similarity NPC37382
0.5974 Remote Similarity NPC316572
0.5972 Remote Similarity NPC26223
0.5949 Remote Similarity NPC146583
0.5946 Remote Similarity NPC25747
0.5946 Remote Similarity NPC308457
0.5946 Remote Similarity NPC148233
0.5909 Remote Similarity NPC475071
0.5904 Remote Similarity NPC271632
0.5897 Remote Similarity NPC325098
0.5897 Remote Similarity NPC477429
0.5897 Remote Similarity NPC323677
0.5897 Remote Similarity NPC473453
0.589 Remote Similarity NPC15193
0.589 Remote Similarity NPC217537
0.5875 Remote Similarity NPC177030
0.5867 Remote Similarity NPC131174
0.5867 Remote Similarity NPC220766
0.5857 Remote Similarity NPC86948
0.5844 Remote Similarity NPC474823
0.5844 Remote Similarity NPC280374
0.5844 Remote Similarity NPC63873
0.5823 Remote Similarity NPC124072
0.5823 Remote Similarity NPC269103
0.5811 Remote Similarity NPC179087
0.5811 Remote Similarity NPC210303
0.5811 Remote Similarity NPC473737
0.5811 Remote Similarity NPC44343
0.5795 Remote Similarity NPC477428
0.5789 Remote Similarity NPC191233
0.5789 Remote Similarity NPC124586
0.5789 Remote Similarity NPC146811
0.5789 Remote Similarity NPC469446
0.5775 Remote Similarity NPC474869
0.5769 Remote Similarity NPC475004
0.5714 Remote Similarity NPC474913
0.5696 Remote Similarity NPC129630
0.5694 Remote Similarity NPC23418
0.5679 Remote Similarity NPC474280
0.5679 Remote Similarity NPC470686
0.5679 Remote Similarity NPC477422
0.5679 Remote Similarity NPC107654
0.5663 Remote Similarity NPC68156
0.5663 Remote Similarity NPC228902
0.5663 Remote Similarity NPC24827
0.5658 Remote Similarity NPC475110
0.5658 Remote Similarity NPC96414
0.5658 Remote Similarity NPC19769
0.5658 Remote Similarity NPC476586
0.5658 Remote Similarity NPC473722
0.5658 Remote Similarity NPC470123
0.5641 Remote Similarity NPC238223
0.5641 Remote Similarity NPC475760
0.5641 Remote Similarity NPC470032
0.5625 Remote Similarity NPC473306
0.5616 Remote Similarity NPC222852
0.5616 Remote Similarity NPC159650
0.5616 Remote Similarity NPC83838
0.5616 Remote Similarity NPC22897
0.5616 Remote Similarity NPC478095
0.5616 Remote Similarity NPC143810
0.5616 Remote Similarity NPC286189
0.561 Remote Similarity NPC478193
0.561 Remote Similarity NPC478195
0.561 Remote Similarity NPC477421
0.561 Remote Similarity NPC478194
0.561 Remote Similarity NPC478191
0.561 Remote Similarity NPC161038
0.561 Remote Similarity NPC478196
0.561 Remote Similarity NPC478192
0.56 Remote Similarity NPC132243

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471460 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
0.5915 Remote Similarity NPD585 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   24763477
ChEMBL   CHEMBL251224
ZINC  

Physicochemical Properties

Molecular Weight:  463.86
ALogP:  2.0194
MLogP:  2.56
XLogP:  5.925
# Rotatable Bonds:  8
Polar Surface Area:  18.46
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  20

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs