Natural Product: NPC68043

Natural Product ID:  NPC68043
Common Name:   n.a.
IUPAC Name:  
Synonyms:   Alpha-Isolupahine
Molecular Formula:   C15H24N2O
Standard InCHIKey:  JYIJIIVLEOETIQ-AAVRWANBSA-N
Standard InCHI:  InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14-/m1/s1
Canonical SMILES:  O=C1CCC[C@H]2N1C[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
NPO32603 blue cohosh Species NA NA Rhizomes PMID[10543898]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 29.2 % 22119124
NPT2 Others Unspecified Activity = 29.5 % 22119124
NPT2 Others Unspecified Activity = 30.5 % Open TG-GATES in vivo data: Biochemistry

  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 NPC68043 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 NPC271803
1.0 High Similarity NPC180401
1.0 High Similarity NPC206241
1.0 High Similarity NPC48448
1.0 High Similarity NPC266383
1.0 High Similarity NPC290231
0.9275 High Similarity NPC80447
0.8312 Intermediate Similarity NPC124359
0.7901 Intermediate Similarity NPC168017
0.7711 Intermediate Similarity NPC178632
0.7564 Intermediate Similarity NPC268580
0.75 Intermediate Similarity NPC151004
0.75 Intermediate Similarity NPC228980
0.75 Intermediate Similarity NPC243635
0.7089 Intermediate Similarity NPC308050
0.6867 Remote Similarity NPC255430
0.6707 Remote Similarity NPC127430
0.6707 Remote Similarity NPC120699
0.6324 Remote Similarity NPC248956
0.6322 Remote Similarity NPC61321
0.6322 Remote Similarity NPC78058
0.6322 Remote Similarity NPC207048
0.6322 Remote Similarity NPC135639
0.6322 Remote Similarity NPC234822
0.6322 Remote Similarity NPC143344
0.6222 Remote Similarity NPC237535
0.6136 Remote Similarity NPC57163
0.6136 Remote Similarity NPC116881
0.6 Remote Similarity NPC39308
0.5926 Remote Similarity NPC255050
0.5926 Remote Similarity NPC127553
0.5851 Remote Similarity NPC145707
0.5732 Remote Similarity NPC473442
0.5732 Remote Similarity NPC120167
0.5714 Remote Similarity NPC17770
0.5714 Remote Similarity NPC34811
0.5692 Remote Similarity NPC141914

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC68043 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
0.75 Intermediate Similarity NPD1821 Approved
0.75 Intermediate Similarity NPD1822 Approved
0.75 Intermediate Similarity NPD1823 Approved
0.6707 Remote Similarity NPD7155 Clinical (unspecified phase)
0.6364 Remote Similarity NPD3176 Clinical (unspecified phase)
0.6087 Remote Similarity NPD6934 Discontinued
0.6056 Remote Similarity NPD3727 Discontinued
0.5862 Remote Similarity NPD3155 Clinical (unspecified phase)
0.5811 Remote Similarity NPD605 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   6101749
ChEMBL   CHEMBL520093
ZINC  

Physicochemical Properties

Molecular Weight:  248.19
ALogP:  -2.6426
MLogP:  2.78
XLogP:  1.381
# Rotatable Bonds:  0
Polar Surface Area:  23.55
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  18

Download Data

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Biological Activities  
Similar NPs/Drugs