Natural Product: NPC77891

Natural Product ID:  NPC77891
Common Name:   Timuramide C
IUPAC Name:   (2E,4Z,8E)-10-[(2-hydroxy-2-methylpropyl)amino]-10-oxodeca-2,4,8-trienoic acid
Synonyms:   timuramide C
Molecular Formula:   C14H21NO4
Standard InCHIKey:  DVOXESAFNOOTKJ-DILYWIELSA-N
Standard InCHI:  InChI=1S/C14H21NO4/c1-14(2,19)11-15-12(16)9-7-5-3-4-6-8-10-13(17)18/h4,6-10,19H,3,5,11H2,1-2H3,(H,15,16)(H,17,18)/b6-4-,9-7+,10-8+
Canonical SMILES:  OC(=O)/C=C/C=CCC/C=C/C(=NCC(O)(C)C)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
NPO33007 nepalese zanthoxylum armatum Species NA NA pericarp PMID[23268719]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 66 % 1875335
NPT2 Others Unspecified GI = 47 % 19231864

  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 NPC77891 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
0.8548 High Similarity NPC273614
0.85 High Similarity NPC245650
0.8305 Intermediate Similarity NPC184014
0.8305 Intermediate Similarity NPC14234
0.8305 Intermediate Similarity NPC132669
0.8305 Intermediate Similarity NPC246519
0.8305 Intermediate Similarity NPC44193
0.8305 Intermediate Similarity NPC269800
0.8209 Intermediate Similarity NPC471022
0.7656 Intermediate Similarity NPC312826
0.7627 Intermediate Similarity NPC267692
0.7627 Intermediate Similarity NPC307435
0.7576 Intermediate Similarity NPC471023
0.7538 Intermediate Similarity NPC6795
0.75 Intermediate Similarity NPC145032
0.75 Intermediate Similarity NPC243539
0.75 Intermediate Similarity NPC267340
0.75 Intermediate Similarity NPC304223
0.75 Intermediate Similarity NPC54542
0.7463 Intermediate Similarity NPC253468
0.7463 Intermediate Similarity NPC235311
0.7385 Intermediate Similarity NPC74617
0.7385 Intermediate Similarity NPC150505
0.7377 Intermediate Similarity NPC195986
0.7258 Intermediate Similarity NPC119655
0.7258 Intermediate Similarity NPC303672
0.7143 Intermediate Similarity NPC123669
0.7143 Intermediate Similarity NPC163912
0.7143 Intermediate Similarity NPC167759
0.7143 Intermediate Similarity NPC305288
0.7143 Intermediate Similarity NPC56028
0.7059 Intermediate Similarity NPC182758
0.7049 Intermediate Similarity NPC221467
0.7031 Intermediate Similarity NPC297020
0.7031 Intermediate Similarity NPC273023
0.7031 Intermediate Similarity NPC471991
0.7031 Intermediate Similarity NPC471992
0.7 Intermediate Similarity NPC187315
0.6935 Remote Similarity NPC43053
0.6923 Remote Similarity NPC104138
0.6923 Remote Similarity NPC261158
0.6923 Remote Similarity NPC24216
0.6923 Remote Similarity NPC477049
0.6923 Remote Similarity NPC306420
0.6806 Remote Similarity NPC249713
0.6716 Remote Similarity NPC325734
0.662 Remote Similarity NPC477525
0.6615 Remote Similarity NPC474127
0.6615 Remote Similarity NPC13011
0.6615 Remote Similarity NPC124382
0.6582 Remote Similarity NPC313911
0.6582 Remote Similarity NPC314854
0.6552 Remote Similarity NPC221250
0.6528 Remote Similarity NPC129995
0.6528 Remote Similarity NPC315141
0.65 Remote Similarity NPC304079
0.65 Remote Similarity NPC6963
0.6486 Remote Similarity NPC45060
0.6486 Remote Similarity NPC280065
0.6452 Remote Similarity NPC91044
0.6429 Remote Similarity NPC324077
0.6418 Remote Similarity NPC472808
0.6418 Remote Similarity NPC324224
0.6379 Remote Similarity NPC8270
0.6338 Remote Similarity NPC316674
0.6333 Remote Similarity NPC175614
0.629 Remote Similarity NPC308331
0.6286 Remote Similarity NPC130807
0.6234 Remote Similarity NPC314678
0.6232 Remote Similarity NPC189700
0.6222 Remote Similarity NPC205546
0.6222 Remote Similarity NPC233273
0.6222 Remote Similarity NPC50902
0.6163 Remote Similarity NPC472614
0.6087 Remote Similarity NPC283502
0.6087 Remote Similarity NPC294938
0.6087 Remote Similarity NPC129150
0.6066 Remote Similarity NPC86121
0.6056 Remote Similarity NPC305973
0.6044 Remote Similarity NPC189764
0.6034 Remote Similarity NPC63598
0.6 Remote Similarity NPC263266
0.6 Remote Similarity NPC254095
0.6 Remote Similarity NPC223679
0.5976 Remote Similarity NPC157173
0.5972 Remote Similarity NPC29468
0.5942 Remote Similarity NPC4881
0.5915 Remote Similarity NPC86789
0.5915 Remote Similarity NPC82465
0.5902 Remote Similarity NPC102879
0.589 Remote Similarity NPC473737
0.5882 Remote Similarity NPC218486
0.5882 Remote Similarity NPC322461
0.5882 Remote Similarity NPC478120
0.5875 Remote Similarity NPC476923
0.5867 Remote Similarity NPC146811
0.5862 Remote Similarity NPC107877
0.5857 Remote Similarity NPC293437
0.5857 Remote Similarity NPC249850
0.5857 Remote Similarity NPC135863
0.5833 Remote Similarity NPC130953
0.5833 Remote Similarity NPC98519
0.5833 Remote Similarity NPC309877
0.5824 Remote Similarity NPC472613
0.5823 Remote Similarity NPC12815
0.5823 Remote Similarity NPC238948
0.5823 Remote Similarity NPC215745
0.5806 Remote Similarity NPC470439
0.5797 Remote Similarity NPC242930
0.5781 Remote Similarity NPC87137
0.5775 Remote Similarity NPC471619
0.5775 Remote Similarity NPC474084
0.5775 Remote Similarity NPC21946
0.5769 Remote Similarity NPC133700
0.5753 Remote Similarity NPC317177
0.5753 Remote Similarity NPC263732
0.5753 Remote Similarity NPC317025
0.5753 Remote Similarity NPC26810
0.5753 Remote Similarity NPC326645
0.5753 Remote Similarity NPC329416
0.5733 Remote Similarity NPC471565
0.5733 Remote Similarity NPC273600
0.5733 Remote Similarity NPC471566
0.573 Remote Similarity NPC320057
0.5714 Remote Similarity NPC150717
0.5714 Remote Similarity NPC221763
0.5714 Remote Similarity NPC325977
0.5696 Remote Similarity NPC316185
0.5694 Remote Similarity NPC318306
0.5694 Remote Similarity NPC322186
0.5694 Remote Similarity NPC97570
0.5676 Remote Similarity NPC2328
0.5663 Remote Similarity NPC474833
0.5658 Remote Similarity NPC255781
0.5657 Remote Similarity NPC472433
0.5641 Remote Similarity NPC143396
0.5641 Remote Similarity NPC103712
0.5641 Remote Similarity NPC236208
0.5641 Remote Similarity NPC291196
0.5634 Remote Similarity NPC44542
0.5634 Remote Similarity NPC472445
0.5625 Remote Similarity NPC299114
0.5625 Remote Similarity NPC270706
0.5625 Remote Similarity NPC326126
0.561 Remote Similarity NPC4492
0.561 Remote Similarity NPC51391
0.56 Remote Similarity NPC4668
0.56 Remote Similarity NPC133758

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC77891 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
0.6885 Remote Similarity NPD4220 Pre-registration
0.5873 Remote Similarity NPD860 Phase 2
0.5778 Remote Similarity NPD6094 Approved
0.5778 Remote Similarity NPD6095 Approved
0.5753 Remote Similarity NPD4192 Approved
0.5753 Remote Similarity NPD4194 Approved
0.5753 Remote Similarity NPD4193 Approved
0.5753 Remote Similarity NPD4191 Approved

Structure

External Identifiers

PubChem CID   71524339
ChEMBL   CHEMBL2335720
ZINC  

Physicochemical Properties

Molecular Weight:  267.15
ALogP:  1.301
MLogP:  2.45
XLogP:  1.992
# Rotatable Bonds:  13
Polar Surface Area:  90.12
# H-Bond Aceptor:  5
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  19

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs