Natural Product: NPC477230

Natural Product ID:  NPC477230
Common Name:   Xuxarine Ebeta
IUPAC Name:  
Synonyms:   Xuxarine Ebeta
Molecular Formula:   C59H76O9
Standard InCHIKey:  ATMAPNVAZANSFQ-LORWMXJXSA-N
Standard InCHI:  InChI=1S/C59H76O9/c1-48-16-18-50(3,46(62)65-12)32-43(48)56(9)27-23-53(6)37-30-45(61)59(64)58(11,35(37)14-15-41(53)54(56,7)24-20-48)67-39-28-34-36(29-40(39)68-59)52(5)22-26-57(10)44-33-51(4,47(63)66-13)19-17-49(44,2)21-25-55(57,8)42(52)31-38(34)60/h14-15,28-31,43-44,64H,16-27,32-33H2,1-13H3/t43-,44-,48-,49-,50-,51-,52+,53+,54-,55-,56+,57+,58-,59+/m1/s1
Canonical SMILES:  COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)[C@]3([C@]4(C)Oc4c(O3)cc3c(c4)C(=O)C=C4[C@@]3(C)CC[C@@]3([C@]4(C)CC[C@@]4([C@H]3C[C@@](C)(CC4)C(=O)OC)C)C)O)[C@]1(CC2)C)C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO22142 Hippocratea excelsa Species Celastraceae Eukaryota root bark PMID[17385912]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2645 Organism Giardia intestinalis Giardia intestinalis IC50 = 11300 nM 17385912

  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 NPC477230 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
NPC

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC477230 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
NPD

Structure

External Identifiers

PubChem CID   44423037
ChEMBL   CHEMBL267684
ZINC  

Physicochemical Properties

Molecular Weight:  928.55
ALogP:  
MLogP:  6.96
XLogP:  14.09
# Rotatable Bonds:  18
Polar Surface Area:  
# H-Bond Aceptor:  9
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  68

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Similar NPs/Drugs