Natural Product: NPC38859

Natural Product ID:  NPC38859
Common Name:   Cyclododecanone
IUPAC Name:   cyclododecanone
Synonyms:  
Molecular Formula:   C12H22O
Standard InCHIKey:  SXVPOSFURRDKBO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2
Canonical SMILES:  O=C1CCCCCCCCCCC1
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
NPO14105.3 Panax pseudo-ginseng wall. var. notoginseng (burk.) hoo et tseng Varieties Araliaceae Eukaryota TCM_Taiwan*
NPO14148.1 Panax pseudo - ginseng var. notoginseng Varieties Araliaceae Eukaryota HerDing*
NPO21891 Panax notoginseng Species Araliaceae Eukaryota TCM_Taiwan*
NPO30603 Saussurea lappa NA NA NA HerDing*
NPO14105.2 Panax pseudo-ginseng var. notoginseng Varieties Araliaceae Eukaryota TCMID*
NPO25825 Saussurea costus Species Asteraceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 8.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30606.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61068.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54947.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27278.3 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 9771.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set

  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 NPC38859 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
1.0 High Similarity NPC198118
0.963 High Similarity NPC221192
0.963 High Similarity NPC153439
0.963 High Similarity NPC196434
0.963 High Similarity NPC222997
0.963 High Similarity NPC4962
0.963 High Similarity NPC42403
0.963 High Similarity NPC29561
0.963 High Similarity NPC79887
0.9286 High Similarity NPC168982
0.9259 High Similarity NPC295442
0.8966 High Similarity NPC16578
0.8966 High Similarity NPC225318
0.8966 High Similarity NPC76608
0.8966 High Similarity NPC149101
0.8966 High Similarity NPC268596
0.8929 High Similarity NPC158107
0.8148 Intermediate Similarity NPC66624
0.7879 Intermediate Similarity NPC301919
0.7857 Intermediate Similarity NPC79591
0.7742 Intermediate Similarity NPC262505
0.7742 Intermediate Similarity NPC254713
0.7742 Intermediate Similarity NPC261991
0.7742 Intermediate Similarity NPC49151
0.7742 Intermediate Similarity NPC179831
0.75 Intermediate Similarity NPC129976
0.7429 Intermediate Similarity NPC223315
0.7273 Intermediate Similarity NPC49615
0.7222 Intermediate Similarity NPC141634
0.7143 Intermediate Similarity NPC30338
0.7037 Intermediate Similarity NPC32603
0.7027 Intermediate Similarity NPC45270
0.7027 Intermediate Similarity NPC215118
0.7027 Intermediate Similarity NPC135077
0.7027 Intermediate Similarity NPC59570
0.6875 Remote Similarity NPC321646
0.6786 Remote Similarity NPC33928
0.6786 Remote Similarity NPC254524
0.6774 Remote Similarity NPC32279
0.6667 Remote Similarity NPC69245
0.6667 Remote Similarity NPC141986
0.6667 Remote Similarity NPC18397
0.6571 Remote Similarity NPC156630
0.65 Remote Similarity NPC76051
0.65 Remote Similarity NPC74845
0.6486 Remote Similarity NPC201622
0.6486 Remote Similarity NPC305660
0.6486 Remote Similarity NPC54980
0.6486 Remote Similarity NPC22903
0.6452 Remote Similarity NPC100997
0.6429 Remote Similarity NPC222945
0.6341 Remote Similarity NPC469781
0.6316 Remote Similarity NPC261080
0.6316 Remote Similarity NPC279026
0.6316 Remote Similarity NPC301696
0.6316 Remote Similarity NPC301585
0.6316 Remote Similarity NPC294085
0.6316 Remote Similarity NPC118968
0.6316 Remote Similarity NPC14227
0.6316 Remote Similarity NPC223249
0.6316 Remote Similarity NPC183424
0.6316 Remote Similarity NPC31551
0.6316 Remote Similarity NPC154186
0.6316 Remote Similarity NPC219536
0.6316 Remote Similarity NPC201844
0.6316 Remote Similarity NPC214610
0.6316 Remote Similarity NPC113928
0.6296 Remote Similarity NPC147212
0.625 Remote Similarity NPC473674
0.6216 Remote Similarity NPC220061
0.6207 Remote Similarity NPC185768
0.6154 Remote Similarity NPC250028
0.6154 Remote Similarity NPC165533
0.6154 Remote Similarity NPC256163
0.6154 Remote Similarity NPC161097
0.6154 Remote Similarity NPC12156
0.6154 Remote Similarity NPC48930
0.6154 Remote Similarity NPC149299
0.6154 Remote Similarity NPC28598
0.6154 Remote Similarity NPC40597
0.6129 Remote Similarity NPC59581
0.6111 Remote Similarity NPC218357
0.6098 Remote Similarity NPC317128
0.6098 Remote Similarity NPC171783
0.6053 Remote Similarity NPC268826
0.6047 Remote Similarity NPC285814
0.6047 Remote Similarity NPC83187
0.6047 Remote Similarity NPC131981
0.6047 Remote Similarity NPC173996
0.6047 Remote Similarity NPC98246
0.6047 Remote Similarity NPC40249
0.6 Remote Similarity NPC171736
0.6 Remote Similarity NPC196924
0.6 Remote Similarity NPC216630
0.6 Remote Similarity NPC209970
0.6 Remote Similarity NPC141914
0.6 Remote Similarity NPC307783
0.6 Remote Similarity NPC53541
0.6 Remote Similarity NPC149184
0.5952 Remote Similarity NPC287231
0.5952 Remote Similarity NPC47363
0.5926 Remote Similarity NPC211453
0.5909 Remote Similarity NPC294440
0.5897 Remote Similarity NPC80234
0.5854 Remote Similarity NPC203531
0.5854 Remote Similarity NPC236579
0.5854 Remote Similarity NPC67462
0.5833 Remote Similarity NPC248190
0.5814 Remote Similarity NPC63182
0.5814 Remote Similarity NPC145045
0.5814 Remote Similarity NPC52700
0.5814 Remote Similarity NPC105329
0.5806 Remote Similarity NPC227197
0.5806 Remote Similarity NPC307594
0.5778 Remote Similarity NPC145311
0.5778 Remote Similarity NPC293343
0.5778 Remote Similarity NPC247786
0.5778 Remote Similarity NPC258672
0.5714 Remote Similarity NPC19305
0.5714 Remote Similarity NPC255837
0.5682 Remote Similarity NPC326957
0.5682 Remote Similarity NPC324004
0.5682 Remote Similarity NPC328497
0.5676 Remote Similarity NPC121215
0.5652 Remote Similarity NPC116906
0.5652 Remote Similarity NPC474391
0.5641 Remote Similarity NPC92863
0.5641 Remote Similarity NPC155880
0.561 Remote Similarity NPC103286
0.561 Remote Similarity NPC163746
0.561 Remote Similarity NPC474361

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC38859 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
0.6486 Remote Similarity NPD3206 Approved
0.6316 Remote Similarity NPD633 Phase 3
0.6316 Remote Similarity NPD9448 Phase 2
0.6316 Remote Similarity NPD9655 Approved
0.6047 Remote Similarity NPD345 Approved
0.6047 Remote Similarity NPD343 Approved
0.6047 Remote Similarity NPD344 Approved
0.6 Remote Similarity NPD2270 Approved
0.5952 Remote Similarity NPD2699 Approved
0.5854 Remote Similarity NPD387 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   13246
ChEMBL   CHEMBL1883853
ZINC  

Physicochemical Properties

Molecular Weight:  182.17
ALogP:  -2.7862
MLogP:  2.67
XLogP:  4.334
# Rotatable Bonds:  0
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  13

Download Data

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