Natural Product: NPC271266

Natural Product ID:  NPC271266
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C33H46O6
Standard InCHIKey:  GJYVHBNHRSKXSV-TTXOOTMKSA-N
Standard InCHI:  InChI=1S/C33H46O6/c1-18(2)15-25(37)29(39-22(6)35)20(4)28-26(38-21(5)34)16-31(8)27-10-9-23-19(3)24(36)11-12-32(23)17-33(27,32)14-13-30(28,31)7/h11-12,15,19-20,23,26-29H,9-10,13-14,16-17H2,1-8H3/t19-,20-,23-,26-,27-,28-,29+,30+,31-,32+,33-/m0/s1
Canonical SMILES:  CC(=CC(=O)[C@@H]([C@H]([C@H]1[C@@H](OC(=O)C)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)C=CC(=O)[C@H]2C)C)C)OC(=O)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 NPC271266 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 NPC271266 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   57332505
ChEMBL   CHEMBL1941163
ZINC  

Physicochemical Properties

Molecular Weight:  538.33
ALogP:  2.1012
MLogP:  4.43
XLogP:  7.129
# Rotatable Bonds:  16
Polar Surface Area:  86.74
# H-Bond Aceptor:  6
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  39

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Similar NPs/Drugs