Natural Product: NPC101980

Natural Product ID:  NPC101980
Common Name:   Archazolid C
IUPAC Name:   [(1S)-1-[4-[(2S,3S,4E,6E,8S,9S,10R,11E,13Z,15Z,17S,18S,19E,22E)-10-hydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate
Synonyms:   Archazolid C
Molecular Formula:   C48H72N2O12S
Standard InCHIKey:  DCUUIFQQELZBFD-OUEDXNQNSA-N
Standard InCHI:  InChI=1S/C48H72N2O12S/c1-26(2)20-38(61-48(57)49-11)45-50-35(25-63-45)44-31(7)15-13-14-30(6)43(58-12)34(10)36(52)19-17-27(3)21-29(5)22-33(9)37(23-28(4)16-18-32(8)46(56)62-44)59-47-42(55)41(54)40(53)39(24-51)60-47/h13-15,17-19,21-23,25-26,31,33-34,36-44,47,51-55H,16,20,24H2,1-12H3,(H,49,57)/b15-13+,19-17+,27-21-,28-23+,29-22-,30-14+,32-18+/t31-,33-,34-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1
Canonical SMILES:  CN=C(O[C@H](c1scc(n1)[C@H]1OC(=O)/C(=C/C/C(=C/[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](C)/C=C(/C)C=C(/C=C/[C@H]([C@@H]([C@@H](/C(=C/C=C/[C@@H]1C)/C)OC)C)O)C)/C)/C)CC(C)C)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 NPC101980 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 NPC101980 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   16114978
ChEMBL   CHEMBL1784266
ZINC  

Physicochemical Properties

Molecular Weight:  900.48
ALogP:  4.8199
MLogP:  5.09
XLogP:  7.002
# Rotatable Bonds:  28
Polar Surface Area:  238.09
# H-Bond Aceptor:  14
# H-Bond Donor:  6
# Rings:  3
# Heavy Atoms:  63

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