Natural Product: NPC89769

Natural Product ID:  NPC89769
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C22H27NO
Standard InCHIKey:  ZQHYKVKNPWDQSL-XGRCMKMKSA-N
Standard InCHI:  InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m1/s1
Canonical SMILES:  Oc1ccc2c(c1)[C@@]1(C)CCN([C@@H](C2)[C@H]1C)CCc1ccccc1
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

  Biological Activity

  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 NPC89769 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC89769 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Structure

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External Identifiers

PubChem CID   3048356
ChEMBL   CHEMBL94350
ZINC  

Physicochemical Properties

Molecular Weight:  321.21
ALogP:  0.5049
MLogP:  3.66
XLogP:  6.578
# Rotatable Bonds:  6
Polar Surface Area:  23.47
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  24

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Similar NPs/Drugs