Natural Product: NPC471423

Natural Product ID:  NPC471423
Common Name:   (S)-7-((3R,5S,7Ar)-5-Methyl-Hexahydro-Pyrrolizin-3-Yl)-Heptan-2-Ol
IUPAC Name:   (2S)-7-[(3R,5S,8R)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]heptan-2-ol
Synonyms:  
Molecular Formula:   C15H29NO
Standard InCHIKey:  MZVMQPFTTQKLEJ-BYNSBNAKSA-N
Standard InCHI:  InChI=1S/C15H29NO/c1-12-8-9-15-11-10-14(16(12)15)7-5-3-4-6-13(2)17/h12-15,17H,3-11H2,1-2H3/t12-,13-,14+,15+/m0/s1
Canonical SMILES:  C[C@@H](CCCCC[C@@H]1CC[C@@H]2N1[C@@H](C)CC2)O
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
NPO33284 madagascan frogs Species NA NA PMID[10866403]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3922 Protein Complex Acetylcholine receptor Torpedo californica Ki = 3300000 nM 23398362

  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 NPC471423 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 NPC471442
0.9615 High Similarity NPC471443
0.9615 High Similarity NPC471605
0.8333 Intermediate Similarity NPC178263
0.8333 Intermediate Similarity NPC277072
0.8197 Intermediate Similarity NPC59221
0.8065 Intermediate Similarity NPC74555
0.8065 Intermediate Similarity NPC266242
0.8065 Intermediate Similarity NPC306763
0.8065 Intermediate Similarity NPC254617
0.7937 Intermediate Similarity NPC475127
0.7937 Intermediate Similarity NPC475715
0.7937 Intermediate Similarity NPC473419
0.7903 Intermediate Similarity NPC141156
0.7903 Intermediate Similarity NPC184150
0.7812 Intermediate Similarity NPC163538
0.7812 Intermediate Similarity NPC115800
0.7778 Intermediate Similarity NPC474469
0.7742 Intermediate Similarity NPC294883
0.7742 Intermediate Similarity NPC12514
0.7231 Intermediate Similarity NPC171850
0.7091 Intermediate Similarity NPC121062
0.7091 Intermediate Similarity NPC29222
0.7091 Intermediate Similarity NPC96966
0.7049 Intermediate Similarity NPC471421
0.7049 Intermediate Similarity NPC233364
0.7031 Intermediate Similarity NPC233034
0.7 Intermediate Similarity NPC166030
0.678 Remote Similarity NPC270041
0.6774 Remote Similarity NPC319991
0.6765 Remote Similarity NPC475694
0.6765 Remote Similarity NPC473710
0.6716 Remote Similarity NPC34291
0.6716 Remote Similarity NPC126664
0.6615 Remote Similarity NPC163134
0.6615 Remote Similarity NPC471419
0.661 Remote Similarity NPC123814
0.661 Remote Similarity NPC471607
0.661 Remote Similarity NPC474322
0.6575 Remote Similarity NPC233108
0.6515 Remote Similarity NPC474928
0.6393 Remote Similarity NPC275727
0.6393 Remote Similarity NPC471917
0.6338 Remote Similarity NPC474468
0.6308 Remote Similarity NPC474014
0.6308 Remote Similarity NPC57846
0.6308 Remote Similarity NPC112398
0.6308 Remote Similarity NPC30126
0.623 Remote Similarity NPC272396
0.6212 Remote Similarity NPC17455
0.619 Remote Similarity NPC8979
0.619 Remote Similarity NPC293551
0.6176 Remote Similarity NPC116377
0.6176 Remote Similarity NPC77191
0.6176 Remote Similarity NPC473952
0.6176 Remote Similarity NPC69798
0.6176 Remote Similarity NPC101746
0.6143 Remote Similarity NPC268922
0.6094 Remote Similarity NPC302569
0.6094 Remote Similarity NPC168308
0.6061 Remote Similarity NPC8087
0.6061 Remote Similarity NPC62507
0.6 Remote Similarity NPC66124
0.6 Remote Similarity NPC170172
0.6 Remote Similarity NPC72324
0.6 Remote Similarity NPC193062
0.6 Remote Similarity NPC1748
0.6 Remote Similarity NPC471418
0.6 Remote Similarity NPC319034
0.5972 Remote Similarity NPC476696
0.5972 Remote Similarity NPC476695
0.5972 Remote Similarity NPC306973
0.5972 Remote Similarity NPC476694
0.597 Remote Similarity NPC145627
0.5938 Remote Similarity NPC311668
0.5938 Remote Similarity NPC10262
0.5938 Remote Similarity NPC65832
0.5926 Remote Similarity NPC471440
0.5926 Remote Similarity NPC471575
0.5909 Remote Similarity NPC319131
0.5806 Remote Similarity NPC470664
0.5802 Remote Similarity NPC277918
0.58 Remote Similarity NPC122962
0.58 Remote Similarity NPC267243
0.5797 Remote Similarity NPC160661
0.5783 Remote Similarity NPC52533
0.5769 Remote Similarity NPC97967
0.5769 Remote Similarity NPC216090
0.5763 Remote Similarity NPC289484
0.5763 Remote Similarity NPC319709
0.5758 Remote Similarity NPC216415
0.5758 Remote Similarity NPC476537
0.5753 Remote Similarity NPC285014
0.5753 Remote Similarity NPC28959
0.5753 Remote Similarity NPC137554
0.5753 Remote Similarity NPC299603
0.5753 Remote Similarity NPC255535
0.5714 Remote Similarity NPC286851
0.5714 Remote Similarity NPC303798
0.5694 Remote Similarity NPC23721
0.5676 Remote Similarity NPC29326
0.566 Remote Similarity NPC474914
0.566 Remote Similarity NPC474392
0.5658 Remote Similarity NPC477002
0.5652 Remote Similarity NPC57420
0.5606 Remote Similarity NPC204709
0.56 Remote Similarity NPC236797
0.56 Remote Similarity NPC225783
0.56 Remote Similarity NPC112242
0.56 Remote Similarity NPC24506
0.56 Remote Similarity NPC147096
0.56 Remote Similarity NPC185041
0.56 Remote Similarity NPC163556

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471423 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 NPD9444 Discontinued
0.7031 Intermediate Similarity NPD9440 Discontinued
0.6842 Remote Similarity NPD3214 Discontinued
0.6716 Remote Similarity NPD9443 Clinical (unspecified phase)
0.661 Remote Similarity NPD3215 Phase 1
0.6308 Remote Similarity NPD393 Approved
0.6154 Remote Similarity NPD9455 Approved
0.5949 Remote Similarity NPD883 Phase 2
0.5949 Remote Similarity NPD882 Phase 2
0.5938 Remote Similarity NPD6439 Phase 3
0.5833 Remote Similarity NPD2694 Approved
0.5833 Remote Similarity NPD2695 Approved
0.5833 Remote Similarity NPD2697 Approved
0.5833 Remote Similarity NPD2696 Approved
0.5797 Remote Similarity NPD1457 Discontinued
0.5769 Remote Similarity NPD1833 Approved
0.5769 Remote Similarity NPD1832 Approved
0.5763 Remote Similarity NPD3211 Approved

Structure

External Identifiers

PubChem CID   12049951
ChEMBL   CHEMBL24426
ZINC  

Physicochemical Properties

Molecular Weight:  239.22
ALogP:  -3.1381
MLogP:  2.89
XLogP:  3.361
# Rotatable Bonds:  9
Polar Surface Area:  23.47
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  17

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs