Natural Product: NPC477068

Natural Product ID:  NPC477068
Common Name:   Conophyllidine
IUPAC Name:  
Synonyms:   Conophyllidine
Molecular Formula:   C44H50N4O9
Standard InCHIKey:  XVLKCTCGGIJHCK-GXLFRJOSSA-N
Standard InCHI:  InChI=1S/C44H50N4O9/c1-7-41-10-9-13-47-14-11-43(39(41)47)24-16-21-28(18-26(24)45-34(43)22(19-41)37(51)55-5)57-33-30(21)48-15-12-44-25-17-27(49)31(53-3)32(54-4)29(25)46-35(44)23(38(52)56-6)20-42(8-2,36(33)50)40(44)48/h9-10,16-18,30,33,36,39-40,45-46,49-50H,7-8,11-15,19-20H2,1-6H3/t30-,33+,36-,39+,40+,41+,42-,43-,44-/m0/s1
Canonical SMILES:  COC(=O)C1=C2Nc3c([C@@]42[C@H]2[C@](C1)(CC)[C@@H](O)[C@@H]1Oc5c([C@@H]1N2CC4)cc1c(c5)NC2=C(C[C@@]4([C@@H]5[C@@]12CCN5CC=C4)CC)C(=O)OC)cc(c(c3OC)OC)O
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
NPO864 Ervatamia officinalis Species NA NA whole plants Hainan Province, China 2003-NOV PMID[17253850]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus IC50 = 25 nM 17253850
NPT81 Cell Line A549 Homo sapiens IC50 = 44 nM 17253850

  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 NPC477068 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 NPC477068 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   44566831
ChEMBL   CHEMBL455807
ZINC  

Physicochemical Properties

Molecular Weight:  778.36
ALogP:  
MLogP:  4.87
XLogP:  4.426
# Rotatable Bonds:  16
Polar Surface Area:  
# H-Bond Aceptor:  13
# H-Bond Donor:  4
# Rings:  0
# Heavy Atoms:  57

Download Data

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Similar NPs/Drugs