Natural Product: NPC271000

Natural Product ID:  NPC271000
Common Name:   (2S,3S,4Ar,6S,7S,8Ar,Z)-3,7-Dibromo-2-Ethyl-6-(Pent-2-En-4-Ynyl)-Octahydropyrano[3,2-B]Pyran
IUPAC Name:   (2S,3S,4aR,6S,7S,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
Synonyms:  
Molecular Formula:   C15H20Br2O2
Standard InCHIKey:  ONEBNODSYJNGPV-OXXOWAFVSA-N
Standard InCHI:  InChI=1S/C15H20Br2O2/c1-3-5-6-7-13-11(17)9-14-15(19-13)8-10(16)12(4-2)18-14/h1,5-6,10-15H,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](Br)[C@@H](O[C@@H]2C[C@@H]1Br)CC
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 19908867

  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 NPC271000 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
0.8657 High Similarity NPC473306
0.8235 Intermediate Similarity NPC473453
0.7067 Intermediate Similarity NPC52781
0.6757 Remote Similarity NPC477423
0.6486 Remote Similarity NPC477431
0.6389 Remote Similarity NPC471460
0.6353 Remote Similarity NPC247826
0.6154 Remote Similarity NPC475071
0.6154 Remote Similarity NPC55652
0.6119 Remote Similarity NPC26102
0.6119 Remote Similarity NPC187361
0.6119 Remote Similarity NPC477724
0.6056 Remote Similarity NPC474267
0.6053 Remote Similarity NPC475760
0.6053 Remote Similarity NPC473294
0.6053 Remote Similarity NPC471472
0.6029 Remote Similarity NPC256209
0.6029 Remote Similarity NPC49059
0.6023 Remote Similarity NPC231784
0.6 Remote Similarity NPC207815
0.5972 Remote Similarity NPC477430
0.5942 Remote Similarity NPC477725
0.5942 Remote Similarity NPC52264
0.5942 Remote Similarity NPC474672
0.5942 Remote Similarity NPC477726
0.5909 Remote Similarity NPC473768
0.5897 Remote Similarity NPC325098
0.589 Remote Similarity NPC271282
0.589 Remote Similarity NPC325929
0.589 Remote Similarity NPC66460
0.5875 Remote Similarity NPC477422
0.5857 Remote Similarity NPC473847
0.5857 Remote Similarity NPC470968
0.5857 Remote Similarity NPC471960
0.5857 Remote Similarity NPC470966
0.5857 Remote Similarity NPC477661
0.5857 Remote Similarity NPC161838
0.5857 Remote Similarity NPC475384
0.5857 Remote Similarity NPC470969
0.5857 Remote Similarity NPC470967
0.5833 Remote Similarity NPC22897
0.5833 Remote Similarity NPC15714
0.5833 Remote Similarity NPC159650
0.5823 Remote Similarity NPC475762
0.5821 Remote Similarity NPC29234
0.5811 Remote Similarity NPC29697
0.5811 Remote Similarity NPC54925
0.5802 Remote Similarity NPC477421
0.5797 Remote Similarity NPC137538
0.5783 Remote Similarity NPC215307
0.5783 Remote Similarity NPC274750
0.5775 Remote Similarity NPC474577
0.5775 Remote Similarity NPC470970
0.5765 Remote Similarity NPC311891
0.5765 Remote Similarity NPC5361
0.5758 Remote Similarity NPC475153
0.5758 Remote Similarity NPC98284
0.5733 Remote Similarity NPC477457
0.5733 Remote Similarity NPC294813
0.5733 Remote Similarity NPC477456
0.5733 Remote Similarity NPC13143
0.5714 Remote Similarity NPC475353
0.5714 Remote Similarity NPC473725
0.5714 Remote Similarity NPC473910
0.5714 Remote Similarity NPC252978
0.5714 Remote Similarity NPC473752
0.5714 Remote Similarity NPC473721
0.5714 Remote Similarity NPC473735
0.5714 Remote Similarity NPC473896
0.5698 Remote Similarity NPC477385
0.5698 Remote Similarity NPC477390
0.5694 Remote Similarity NPC469373
0.5694 Remote Similarity NPC23418
0.5679 Remote Similarity NPC472174
0.5679 Remote Similarity NPC24590
0.5676 Remote Similarity NPC328776
0.5676 Remote Similarity NPC320305
0.5658 Remote Similarity NPC473722
0.5647 Remote Similarity NPC113024
0.5618 Remote Similarity NPC477428
0.561 Remote Similarity NPC474946
0.561 Remote Similarity NPC35397

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC271000 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   23426475
ChEMBL   CHEMBL254035
ZINC  

Physicochemical Properties

Molecular Weight:  389.98
ALogP:  1.8426
MLogP:  2.67
XLogP:  4.248
# Rotatable Bonds:  6
Polar Surface Area:  18.46
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  19

Download Data

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