Natural Product: NPC474714

Natural Product ID:  NPC474714
Common Name:   7-Acetyl-10-Methoxydeacetyldihydrobotrydial
IUPAC Name:   [(1R,3S,3aR,5R,5aR,6S,8aS,8bR)-1-acetyloxy-8b-hydroxy-6-methoxy-2,2,5,8a-tetramethyl-3,3a,4,5,5a,6,7,8-octahydro-1H-acenaphthylen-3-yl] acetate
Synonyms:  
Molecular Formula:   C21H34O6
Standard InCHIKey:  PKPLUXCTSIEECK-BFGMNKOTSA-N
Standard InCHI:  InChI=1S/C21H34O6/c1-11-10-15(26-12(2)22)17-19(4,5)18(27-13(3)23)20(6)9-8-14(25-7)16(11)21(17,20)24/h11,14-18,24H,8-10H2,1-7H3/t11-,14+,15+,16-,17+,18-,20+,21-/m1/s1
Canonical SMILES:  CO[C@H]1CC[C@@]2([C@]3([C@@H]1[C@H](C)C[C@@H]([C@H]3C([C@H]2OC(=O)C)(C)C)OC(=O)C)O)C
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 NPC474714 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 NPC474714 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Structure

This browser does not support HTML5/Canvas.

External Identifiers

PubChem CID   44575378
ChEMBL   CHEMBL480067
ZINC  

Physicochemical Properties

Molecular Weight:  382.24
ALogP:  -0.1012
MLogP:  3.11
XLogP:  2.966
# Rotatable Bonds:  13
Polar Surface Area:  82.06
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  27

Download Data

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