Natural Product: NPC102879

Natural Product ID:  NPC102879
Common Name:   Aurantoic Acid
IUPAC Name:   (2E,4E,6E,8E,10Z)-11-chlorododeca-2,4,6,8,10-pentaenoic acid
Synonyms:   Aurantoic Acid
Molecular Formula:   C12H13ClO2
Standard InCHIKey:  XUUUHVRPNJADCG-HKNGRZMZSA-N
Standard InCHI:  InChI=1S/C12H13ClO2/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h2-10H,1H3,(H,14,15)/b3-2+,6-4+,7-5+,10-8+,11-9-
Canonical SMILES:  C/C(=C/C=C/C=C/C=C/C=C/C(=O)O)/Cl
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
NPO22214 Theonella swinhoei Species Theonellidae Eukaryota Indonesia PMID[19961178]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1635 Cell Line H9c2 Rattus norvegicus IC50 > 70000 nM 21565516
NPT165 Cell Line HeLa Homo sapiens IC50 > 70000 nM 21565516
NPT76 Cell Line C6 Rattus norvegicus IC50 > 70000 nM 21565516

  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 NPC102879 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
0.8974 High Similarity NPC63598
0.825 Intermediate Similarity NPC107877
0.8205 Intermediate Similarity NPC60675
0.8205 Intermediate Similarity NPC297363
0.7674 Intermediate Similarity NPC8270
0.7561 Intermediate Similarity NPC308418
0.75 Intermediate Similarity NPC224651
0.75 Intermediate Similarity NPC98098
0.75 Intermediate Similarity NPC221250
0.7347 Intermediate Similarity NPC221467
0.7292 Intermediate Similarity NPC128520
0.72 Intermediate Similarity NPC43053
0.7045 Intermediate Similarity NPC298413
0.6957 Remote Similarity NPC41409
0.6889 Remote Similarity NPC297608
0.6667 Remote Similarity NPC304079
0.6667 Remote Similarity NPC20903
0.6667 Remote Similarity NPC6963
0.66 Remote Similarity NPC90490
0.6545 Remote Similarity NPC324224
0.6545 Remote Similarity NPC472808
0.6522 Remote Similarity NPC281043
0.6522 Remote Similarity NPC250954
0.65 Remote Similarity NPC323552
0.6471 Remote Similarity NPC82446
0.6471 Remote Similarity NPC126184
0.64 Remote Similarity NPC308331
0.6316 Remote Similarity NPC189700
0.6279 Remote Similarity NPC310810
0.6279 Remote Similarity NPC146507
0.6279 Remote Similarity NPC217161
0.6182 Remote Similarity NPC474127
0.6182 Remote Similarity NPC218486
0.6102 Remote Similarity NPC130953
0.6078 Remote Similarity NPC87137
0.6047 Remote Similarity NPC144407
0.5957 Remote Similarity NPC147824
0.5902 Remote Similarity NPC473737
0.5902 Remote Similarity NPC77891
0.5893 Remote Similarity NPC322461
0.5862 Remote Similarity NPC294938
0.5862 Remote Similarity NPC129150
0.5833 Remote Similarity NPC98519
0.5818 Remote Similarity NPC191643
0.5778 Remote Similarity NPC122676
0.5763 Remote Similarity NPC254095
0.5763 Remote Similarity NPC474084
0.5763 Remote Similarity NPC223679
0.5741 Remote Similarity NPC15789
0.5738 Remote Similarity NPC329416
0.5738 Remote Similarity NPC326645
0.5738 Remote Similarity NPC317177
0.5738 Remote Similarity NPC317025
0.569 Remote Similarity NPC325977
0.569 Remote Similarity NPC150717
0.569 Remote Similarity NPC51846
0.569 Remote Similarity NPC86948
0.5667 Remote Similarity NPC302564
0.5667 Remote Similarity NPC97570
0.5667 Remote Similarity NPC82465
0.5652 Remote Similarity NPC65353
0.5645 Remote Similarity NPC2328
0.5636 Remote Similarity NPC178586
0.5625 Remote Similarity NPC255781
0.5625 Remote Similarity NPC146811
0.5614 Remote Similarity NPC478120
0.56 Remote Similarity NPC57923

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC102879 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
0.75 Intermediate Similarity NPD8573 Approved
0.7143 Intermediate Similarity NPD4220 Pre-registration
0.6667 Remote Similarity NPD8187 Phase 3
0.6591 Remote Similarity NPD9115 Approved
0.58 Remote Similarity NPD9411 Phase 1
0.5738 Remote Similarity NPD4191 Approved
0.5738 Remote Similarity NPD4193 Approved
0.5738 Remote Similarity NPD4192 Approved
0.5738 Remote Similarity NPD4194 Approved

Structure

External Identifiers

PubChem CID   44614262
ChEMBL   CHEMBL1087283
ZINC  

Physicochemical Properties

Molecular Weight:  224.06
ALogP:  2.8007
MLogP:  2.45
XLogP:  2.915
# Rotatable Bonds:  8
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  15

Download Data

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Similar NPs/Drugs