Natural Product: NPC161923

Natural Product ID:  NPC161923
Common Name:   Sandaracopimaric Acid
IUPAC Name:   (1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Synonyms:   Sandaracopimaric Acid
Molecular Formula:   C20H30O2
Standard InCHIKey:  MHVJRKBZMUDEEV-KRFUXDQASA-N
Standard InCHI:  InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1
Canonical SMILES:  C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
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 NPC161923 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 NPC161923 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   221580
ChEMBL   CHEMBL513197
ZINC  

Physicochemical Properties

Molecular Weight:  302.22
ALogP:  1.7675
MLogP:  3.44
XLogP:  6.935
# Rotatable Bonds:  6
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  22

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Similar NPs/Drugs