Natural Product: NPC228980

Natural Product ID:  NPC228980
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C15H26N2
Standard InCHIKey:  SLRCCWJSBJZJBV-ZQDZILKHSA-N
Standard InCHI:  InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1
Canonical SMILES:  C1CC[C@@H]2N(C1)C[C@@H]1C[C@H]2CN2[C@@H]1CCCC2
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
NPO11457 Chelidonium majus Species Papaveraceae Eukaryota HerDing*
NPO16775 Thermopsis lanceolata Species Fabaceae Eukaryota HerDing*
NPO2342 Cytisus scoparius Species Fabaceae Eukaryota HerDing*
NPO25469 Lupinus luteus Species Fabaceae Eukaryota HerDing*
NPO25980 Rhododendron molle Species Ericaceae Eukaryota HerDing*
NPO24195 Stylissa carteri Species Axinellidae Eukaryota UNPD*
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota UNPD*
NPO3866 Pistia stratiotes Species Araceae Eukaryota UNPD*
NPO2502 Lupinus mexicanus Species Fabaceae Eukaryota UNPD*
NPO21982 Erechtites hieraciifolius Species Asteraceae Eukaryota UNPD*
NPO21102 Thalictrum wangii Species Ranunculaceae Eukaryota UNPD*
NPO12511 Leplaea thompsonii Species Meliaceae Eukaryota UNPD*
NPO5390 Lupinus pusillus Species Fabaceae Eukaryota UNPD*
NPO16529 Plagiodera versicolora Species Chrysomelidae Eukaryota UNPD*
NPO16775 Thermopsis lanceolata Species Fabaceae Eukaryota TCMID*
NPO25980 Rhododendron molle Species Ericaceae Eukaryota TCMID*
NPO12214 Leontice robustum Species Berberidaceae Eukaryota TCMID*
NPO11457 Chelidonium majus Species Papaveraceae Eukaryota TCMID*
NPO25469 Lupinus luteus Species Fabaceae Eukaryota TCMID*
NPO2342 Cytisus scoparius Species Fabaceae Eukaryota TCMID*
NPO21685 Magnolia coco Species Magnoliaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 8109.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 45.2 nM PubChem BioAssay data set
NPT616 Cell Line MDCK Canis lupus familiaris CC50 > 80000 nM 25147619
NPT1453 Organism Influenza A virus (A/PR/8/34(H1N1)) Influenza A virus (A/Puerto Rico/8/1934(H1N1)) EC50 = 19700 nM 25147619
NPT2 Others Unspecified AC50 631 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 23710.1 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 28183.8 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 39810.7 nM PubChem BioAssay data set

  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 NPC228980 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 NPC243635
1.0 High Similarity NPC151004
0.75 Intermediate Similarity NPC290231
0.75 Intermediate Similarity NPC266383
0.75 Intermediate Similarity NPC68043
0.75 Intermediate Similarity NPC48448
0.75 Intermediate Similarity NPC180401
0.75 Intermediate Similarity NPC206241
0.75 Intermediate Similarity NPC271803
0.7059 Intermediate Similarity NPC17770
0.6957 Remote Similarity NPC80447
0.6618 Remote Similarity NPC127553
0.6618 Remote Similarity NPC255050
0.6301 Remote Similarity NPC308050
0.625 Remote Similarity NPC112398
0.6234 Remote Similarity NPC124359
0.6234 Remote Similarity NPC153734
0.6207 Remote Similarity NPC201713
0.619 Remote Similarity NPC231129
0.6133 Remote Similarity NPC120699
0.6133 Remote Similarity NPC127430
0.6133 Remote Similarity NPC268580
0.6094 Remote Similarity NPC82919
0.6 Remote Similarity NPC39308
0.5926 Remote Similarity NPC168017
0.5921 Remote Similarity NPC90839
0.5897 Remote Similarity NPC255430
0.5849 Remote Similarity NPC471440
0.5849 Remote Similarity NPC471575
0.5783 Remote Similarity NPC178632
0.5769 Remote Similarity NPC31313
0.5769 Remote Similarity NPC149908
0.5769 Remote Similarity NPC45906
0.5769 Remote Similarity NPC288415
0.5763 Remote Similarity NPC153803
0.575 Remote Similarity NPC143344
0.575 Remote Similarity NPC135639
0.575 Remote Similarity NPC234822
0.575 Remote Similarity NPC78058
0.575 Remote Similarity NPC61321
0.575 Remote Similarity NPC207048
0.5696 Remote Similarity NPC93630
0.5606 Remote Similarity NPC21781

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC228980 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
1.0 High Similarity NPD1823 Approved
1.0 High Similarity NPD1822 Approved
1.0 High Similarity NPD1821 Approved
0.7818 Intermediate Similarity NPD3727 Discontinued
0.661 Remote Similarity NPD3711 Phase 3
0.661 Remote Similarity NPD3712 Phase 3
0.6552 Remote Similarity NPD3721 Approved
0.6552 Remote Similarity NPD3722 Approved
0.6379 Remote Similarity NPD5793 Discontinued
0.5932 Remote Similarity NPD4834 Discontinued
0.5902 Remote Similarity NPD4839 Approved
0.5862 Remote Similarity NPD5379 Clinical (unspecified phase)
0.5818 Remote Similarity NPD390 Approved
0.5818 Remote Similarity NPD718 Approved
0.5625 Remote Similarity NPD298 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   644020
ChEMBL   CHEMBL1908847
ZINC  

Physicochemical Properties

Molecular Weight:  234.21
ALogP:  -2.3058
MLogP:  2.89
XLogP:  2.12
# Rotatable Bonds:  0
Polar Surface Area:  6.48
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  17

Download Data

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Similar NPs/Drugs