Natural Product: NPC284807

Natural Product ID:  NPC284807
Common Name:   4'-O-Acetyl-3-O-Alpha-L-Arabinosyl-23-Hydroxyolean-12-En-28-Oic Acid
IUPAC Name:   (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms:  
Molecular Formula:   C37H58O9
Standard InCHIKey:  OZICUJMVENZDKS-JDEACCKASA-N
Standard InCHI:  InChI=1S/C37H58O9/c1-21(39)45-24-19-44-30(29(41)28(24)40)46-27-11-12-33(4)25(34(27,5)20-38)10-13-36(7)26(33)9-8-22-23-18-32(2,3)14-16-37(23,31(42)43)17-15-35(22,36)6/h8,23-30,38,40-41H,9-20H2,1-7H3,(H,42,43)/t23-,24-,25+,26+,27-,28-,29+,30-,33-,34-,35+,36+,37-/m0/s1
Canonical SMILES:  OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)OC(=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 NPC284807 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 NPC284807 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   11467884
ChEMBL   CHEMBL504030
ZINC  

Physicochemical Properties

Molecular Weight:  646.41
ALogP:  0.182
MLogP:  4.54
XLogP:  7.366
# Rotatable Bonds:  17
Polar Surface Area:  142.75
# H-Bond Aceptor:  9
# H-Bond Donor:  4
# Rings:  6
# Heavy Atoms:  46

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Similar NPs/Drugs