Natural Product: NPC252295

Natural Product ID:  NPC252295
Common Name:   Secaubryolide
IUPAC Name:  
Synonyms:   Secaubryolide
Molecular Formula:   C31H44O5
Standard InCHIKey:  RGFKYIOSMXLVPZ-PDRQEGEBSA-N
Standard InCHI:  InChI=1S/C31H44O5/c1-18(2)14-21(32)15-19(3)22-8-10-29(6)24-16-23-26(20(4)27(34)36-23)31(11-9-25(33)35-7)17-30(24,31)13-12-28(22,29)5/h14,19,22-24,26H,4,8-13,15-17H2,1-3,5-7H3/t19-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1
Canonical SMILES:  COC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3C[C@@H]3[C@H]1C(=C)C(=O)O3)(C)CC[C@@H]2[C@@H](CC(=O)C=C(C)C)C)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 NPC252295 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 NPC252295 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   16099422
ChEMBL   CHEMBL2332132
ZINC  

Physicochemical Properties

Molecular Weight:  496.32
ALogP:  2.496
MLogP:  4.32
XLogP:  7.761
# Rotatable Bonds:  14
Polar Surface Area:  69.67
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  36

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Similar NPs/Drugs