Natural Product: NPC193872

Natural Product ID:  NPC193872
Common Name:   Heptaminol
IUPAC Name:   6-amino-2-methylheptan-2-ol
Synonyms:   Heptaminol
Molecular Formula:   C8H19NO
Standard InCHIKey:  LREQLEBVOXIEOM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3
Canonical SMILES:  CC(CCCC(O)(C)C)N
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
NPO12935 Thymus quinquecostatus Species Lamiaceae Eukaryota TM-MC*
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1305 Individual Protein Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus IC50 = 15300 nM 22761000

  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 NPC193872 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
0.7255 Intermediate Similarity NPC29222
0.7255 Intermediate Similarity NPC96966
0.7255 Intermediate Similarity NPC121062
0.6727 Remote Similarity NPC474322
0.6727 Remote Similarity NPC123814
0.6275 Remote Similarity NPC222078
0.6271 Remote Similarity NPC8979
0.619 Remote Similarity NPC313420
0.6167 Remote Similarity NPC168308
0.6167 Remote Similarity NPC302569
0.6042 Remote Similarity NPC328441
0.5968 Remote Similarity NPC319131
0.5893 Remote Similarity NPC162620
0.5893 Remote Similarity NPC245027
0.5893 Remote Similarity NPC62045
0.5873 Remote Similarity NPC314510
0.5846 Remote Similarity NPC41429
0.5806 Remote Similarity NPC216415
0.5806 Remote Similarity NPC476537
0.5789 Remote Similarity NPC50457
0.5781 Remote Similarity NPC47333
0.5781 Remote Similarity NPC17455
0.5763 Remote Similarity NPC183845
0.5763 Remote Similarity NPC279661
0.5738 Remote Similarity NPC278209
0.5694 Remote Similarity NPC477002
0.5652 Remote Similarity NPC473710
0.5652 Remote Similarity NPC475694
0.5645 Remote Similarity NPC176164
0.5645 Remote Similarity NPC189301
0.5645 Remote Similarity NPC319279
0.5625 Remote Similarity NPC57846
0.5625 Remote Similarity NPC474014
0.5625 Remote Similarity NPC30126
0.5625 Remote Similarity NPC112398
0.5625 Remote Similarity NPC302188
0.5614 Remote Similarity NPC226027
0.5614 Remote Similarity NPC324825
0.5614 Remote Similarity NPC84636
0.5614 Remote Similarity NPC316231
0.5614 Remote Similarity NPC174246
0.5614 Remote Similarity NPC112890
0.5614 Remote Similarity NPC43204
0.5606 Remote Similarity NPC474928
0.56 Remote Similarity NPC277333

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC193872 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
0.6981 Remote Similarity NPD3214 Discontinued
0.6727 Remote Similarity NPD3215 Phase 1
0.629 Remote Similarity NPD9676 Phase 3
0.6102 Remote Similarity NPD9454 Approved
0.5893 Remote Similarity NPD9018 Approved
0.5893 Remote Similarity NPD9016 Clinical (unspecified phase)
0.5849 Remote Similarity NPD9062 Phase 2
0.5818 Remote Similarity NPD379 Clinical (unspecified phase)
0.5686 Remote Similarity NPD9453 Phase 3
0.566 Remote Similarity NPD718 Approved
0.566 Remote Similarity NPD390 Approved
0.5645 Remote Similarity NPD9439 Approved
0.5645 Remote Similarity NPD9438 Approved
0.5625 Remote Similarity NPD9656 Approved
0.5614 Remote Similarity NPD9044 Approved
0.5614 Remote Similarity NPD9017 Approved

Structure

External Identifiers

PubChem CID   3590
ChEMBL   CHEMBL2111076
ZINC  

Physicochemical Properties

Molecular Weight:  145.15
ALogP:  -0.9356
MLogP:  2.12
XLogP:  1.136
# Rotatable Bonds:  9
Polar Surface Area:  46.25
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  10

Download Data

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