Natural Product: NPC474588

Natural Product ID:  NPC474588
Common Name:   Flosculin B
IUPAC Name:   (2E)-2-hexa-2,4-diynylidene-7-methoxy-1,6-dioxaspiro[4.4]non-3-ene
Synonyms:   flosculin B
Molecular Formula:   C14H14O3
Standard InCHIKey:  BACKKBRUFWBBSR-KPKJPENVSA-N
Standard InCHI:  InChI=1S/C14H14O3/c1-3-4-5-6-7-12-8-10-14(16-12)11-9-13(15-2)17-14/h7-8,10,13H,9,11H2,1-2H3/b12-7+
Canonical SMILES:  COC1CCC2(O1)C=C/C(=CC#CC#CC)/O2
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
NPO3028 Plagius flosculosus Species Asteraceae Eukaryota PMID[16499337]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens IC50 = 18300 nM 9873651
NPT15 Cell Line Jurkat Homo sapiens IC50 = 19200 nM 9873651
NPT15 Cell Line Jurkat Homo sapiens IC50 = 15200 nM Open TG-GATES in vivo data: Hematology

  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 NPC474588 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
1.0 High Similarity NPC474711
0.9636 High Similarity NPC223804
0.8421 Intermediate Similarity NPC151923
0.8421 Intermediate Similarity NPC9611
0.7385 Intermediate Similarity NPC474729
0.7385 Intermediate Similarity NPC474723
0.7273 Intermediate Similarity NPC90463
0.7143 Intermediate Similarity NPC474869
0.6765 Remote Similarity NPC471460
0.6622 Remote Similarity NPC472173
0.6562 Remote Similarity NPC474913
0.6418 Remote Similarity NPC133600
0.6349 Remote Similarity NPC106531
0.6324 Remote Similarity NPC476585
0.6286 Remote Similarity NPC475618
0.6212 Remote Similarity NPC86948
0.6212 Remote Similarity NPC245002
0.6197 Remote Similarity NPC220766
0.6184 Remote Similarity NPC472174
0.6176 Remote Similarity NPC222852
0.6173 Remote Similarity NPC474439
0.6173 Remote Similarity NPC474028
0.6154 Remote Similarity NPC269615
0.6154 Remote Similarity NPC159535
0.6154 Remote Similarity NPC151761
0.6143 Remote Similarity NPC476584
0.6111 Remote Similarity NPC191233
0.6098 Remote Similarity NPC475714
0.6087 Remote Similarity NPC299730
0.6024 Remote Similarity NPC30915
0.5972 Remote Similarity NPC182794
0.5972 Remote Similarity NPC476586
0.5968 Remote Similarity NPC90490
0.5946 Remote Similarity NPC287705
0.5942 Remote Similarity NPC474267
0.5932 Remote Similarity NPC57923
0.5915 Remote Similarity NPC473737
0.5882 Remote Similarity NPC44542
0.5882 Remote Similarity NPC472445
0.5873 Remote Similarity NPC98284
0.5873 Remote Similarity NPC82446
0.5867 Remote Similarity NPC470693
0.5857 Remote Similarity NPC130953
0.5833 Remote Similarity NPC477457
0.5833 Remote Similarity NPC475706
0.5833 Remote Similarity NPC477456
0.5811 Remote Similarity NPC225272
0.5781 Remote Similarity NPC328784
0.5781 Remote Similarity NPC291437
0.5775 Remote Similarity NPC15193
0.5769 Remote Similarity NPC470686
0.5765 Remote Similarity NPC474424
0.5753 Remote Similarity NPC131174
0.5738 Remote Similarity NPC12907
0.5733 Remote Similarity NPC474823
0.5696 Remote Similarity NPC478193
0.5696 Remote Similarity NPC478195
0.5696 Remote Similarity NPC478192
0.5696 Remote Similarity NPC478194
0.5696 Remote Similarity NPC478196
0.5696 Remote Similarity NPC478191
0.5694 Remote Similarity NPC210303
0.5694 Remote Similarity NPC132243
0.5694 Remote Similarity NPC475073
0.5694 Remote Similarity NPC44343
0.5694 Remote Similarity NPC179087
0.5692 Remote Similarity NPC71053
0.5692 Remote Similarity NPC59408
0.5682 Remote Similarity NPC242877
0.5682 Remote Similarity NPC64913
0.5676 Remote Similarity NPC276299
0.5676 Remote Similarity NPC37382
0.5672 Remote Similarity NPC110732
0.5667 Remote Similarity NPC206906
0.5658 Remote Similarity NPC232812
0.5658 Remote Similarity NPC475004
0.5652 Remote Similarity NPC471279
0.5652 Remote Similarity NPC474825
0.5652 Remote Similarity NPC265551
0.5652 Remote Similarity NPC212730
0.5652 Remote Similarity NPC471277
0.5645 Remote Similarity NPC47946
0.5645 Remote Similarity NPC26600
0.5641 Remote Similarity NPC476489
0.5641 Remote Similarity NPC132938
0.5641 Remote Similarity NPC476490
0.5634 Remote Similarity NPC98519
0.5634 Remote Similarity NPC309408
0.5625 Remote Similarity NPC135698
0.5625 Remote Similarity NPC91765
0.5625 Remote Similarity NPC229655
0.5618 Remote Similarity NPC475995
0.5618 Remote Similarity NPC474098
0.5616 Remote Similarity NPC471611

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474588 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   11615555
ChEMBL   CHEMBL475888
ZINC  

Physicochemical Properties

Molecular Weight:  230.09
ALogP:  1.5278
MLogP:  2.67
XLogP:  2.868
# Rotatable Bonds:  2
Polar Surface Area:  27.69
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  17

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs