Natural Product: NPC30433

Natural Product ID:  NPC30433
Common Name:   2,6,6-Trimethylcyclohexa-1,3-Diene-1-Carbaldehyde
IUPAC Name:   2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
Synonyms:  
Molecular Formula:   C10H14O
Standard InCHIKey:  SGAWOGXMMPSZPB-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
Canonical SMILES:  O=CC1=C(C)C=CCC1(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
NPO9445 Crocus sativus Species Iridaceae Eukaryota TM-MC*
NPO9518 Gardenia jasminoides Species Rubiaceae Eukaryota TM-MC*
NPO23429 Lycium barbarum Species Solanaceae Eukaryota TM-MC*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TM-MC*
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota TM-MC*
NPO16039 Scutellaria barbata Species Lamiaceae Eukaryota TM-MC*
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota TCMID*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota TCMID*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TCMID*
NPO15308 Stigma croci NA NA NA HerDing*
NPO9445 Crocus sativus Species Iridaceae Eukaryota TCMID*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TCM_Taiwan*
NPO15308 Stigma croci NA NA NA TCMID*
NPO17823 Lycium chinense Species Solanaceae Eukaryota HerDing*
NPO18176 Ephedra sinica Species Ephedraceae Eukaryota HerDing*
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota HerDing*
NPO9445 Crocus sativus Species Iridaceae Eukaryota TCM_Taiwan*
NPO9445 Crocus sativus Species Iridaceae Eukaryota HerDing*
NPO29594 Herba taxilli NA NA NA TCMSP*
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO29679 Lycii fructus NA NA NA TCMSP*
NPO29628 Rubi fructus NA NA NA TCMSP*
NPO5446 Campsis flos Species Bignoniaceae Eukaryota TCMSP*
NPO29555 Evodiae fructus NA NA NA TCMSP*
NPO29546 Eriobotryae folium NA NA NA TCMSP*
NPO28423 Apocyniveneti folium NA NA NA TCMSP*
NPO4054 Lysimachiae foenigraeci herba NA NA NA TCMSP*
NPO29719 Ginkgo biloba Species Ginkgoaceae Eukaryota TCMSP*
NPO17237 Ephedra herba Species Ephedraceae Eukaryota TCMSP*
NPO6323 Croci stigma NA NA NA TCMSP*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO28260 Senna alexandrina Species Fabaceae Eukaryota TM-MC*
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 4763.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3783.6 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 42452.5 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 NPC30433 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
0.8113 Intermediate Similarity NPC37644
0.7857 Intermediate Similarity NPC281986
0.7857 Intermediate Similarity NPC321568
0.7857 Intermediate Similarity NPC22019
0.7857 Intermediate Similarity NPC208749
0.7636 Intermediate Similarity NPC209431
0.7636 Intermediate Similarity NPC100809
0.76 Intermediate Similarity NPC114841
0.75 Intermediate Similarity NPC101147
0.75 Intermediate Similarity NPC323278
0.7407 Intermediate Similarity NPC64866
0.74 Intermediate Similarity NPC106819
0.7321 Intermediate Similarity NPC250539
0.7308 Intermediate Similarity NPC22098
0.7308 Intermediate Similarity NPC276009
0.7308 Intermediate Similarity NPC195246
0.7222 Intermediate Similarity NPC118788
0.72 Intermediate Similarity NPC208936
0.7193 Intermediate Similarity NPC188789
0.7143 Intermediate Similarity NPC18205
0.7143 Intermediate Similarity NPC12319
0.7059 Intermediate Similarity NPC216921
0.7018 Intermediate Similarity NPC95581
0.6984 Remote Similarity NPC268039
0.6964 Remote Similarity NPC22182
0.6939 Remote Similarity NPC33761
0.6923 Remote Similarity NPC25771
0.6909 Remote Similarity NPC176819
0.6909 Remote Similarity NPC32351
0.6909 Remote Similarity NPC163984
0.6909 Remote Similarity NPC58970
0.6875 Remote Similarity NPC279300
0.6875 Remote Similarity NPC8416
0.6875 Remote Similarity NPC254764
0.6852 Remote Similarity NPC324812
0.6842 Remote Similarity NPC295777
0.6842 Remote Similarity NPC69898
0.6833 Remote Similarity NPC311852
0.6825 Remote Similarity NPC4638
0.6792 Remote Similarity NPC166788
0.6786 Remote Similarity NPC234829
0.6769 Remote Similarity NPC4370
0.6769 Remote Similarity NPC290350
0.6769 Remote Similarity NPC193770
0.6731 Remote Similarity NPC292463
0.6721 Remote Similarity NPC203233
0.6719 Remote Similarity NPC183422
0.6667 Remote Similarity NPC75204
0.6667 Remote Similarity NPC155198
0.6667 Remote Similarity NPC33489
0.6607 Remote Similarity NPC15325
0.6607 Remote Similarity NPC228776
0.6604 Remote Similarity NPC477686
0.6562 Remote Similarity NPC52449
0.6562 Remote Similarity NPC169275
0.6557 Remote Similarity NPC308108
0.6557 Remote Similarity NPC170799
0.6552 Remote Similarity NPC268564
0.6552 Remote Similarity NPC23117
0.6552 Remote Similarity NPC14002
0.6545 Remote Similarity NPC91962
0.6538 Remote Similarity NPC67920
0.6538 Remote Similarity NPC298710
0.6538 Remote Similarity NPC287397
0.6515 Remote Similarity NPC106613
0.6481 Remote Similarity NPC191337
0.6481 Remote Similarity NPC239754
0.6479 Remote Similarity NPC469796
0.6479 Remote Similarity NPC469793
0.6471 Remote Similarity NPC113082
0.6471 Remote Similarity NPC111474
0.6458 Remote Similarity NPC72258
0.6441 Remote Similarity NPC5626
0.6406 Remote Similarity NPC288253
0.6393 Remote Similarity NPC115385
0.6377 Remote Similarity NPC304983
0.6377 Remote Similarity NPC474562
0.6364 Remote Similarity NPC44363
0.6364 Remote Similarity NPC163751
0.6364 Remote Similarity NPC110234
0.6364 Remote Similarity NPC100380
0.6349 Remote Similarity NPC127582
0.6327 Remote Similarity NPC38497
0.6324 Remote Similarity NPC476059
0.6324 Remote Similarity NPC473603
0.629 Remote Similarity NPC27610
0.629 Remote Similarity NPC56905
0.6286 Remote Similarity NPC276336
0.6271 Remote Similarity NPC296311
0.6271 Remote Similarity NPC45283
0.6269 Remote Similarity NPC269985
0.625 Remote Similarity NPC317025
0.625 Remote Similarity NPC317177
0.625 Remote Similarity NPC213152
0.625 Remote Similarity NPC329416
0.625 Remote Similarity NPC146507
0.625 Remote Similarity NPC326645
0.623 Remote Similarity NPC55412
0.623 Remote Similarity NPC249645
0.623 Remote Similarity NPC252860
0.623 Remote Similarity NPC477790
0.623 Remote Similarity NPC473733
0.6216 Remote Similarity NPC170793
0.6212 Remote Similarity NPC251118
0.62 Remote Similarity NPC185839
0.6197 Remote Similarity NPC128346
0.6197 Remote Similarity NPC219232
0.6197 Remote Similarity NPC211641
0.6176 Remote Similarity NPC310992
0.6167 Remote Similarity NPC129710
0.6154 Remote Similarity NPC167256
0.6154 Remote Similarity NPC32285
0.6154 Remote Similarity NPC165695
0.6143 Remote Similarity NPC181204
0.614 Remote Similarity NPC477789
0.6129 Remote Similarity NPC71755
0.6111 Remote Similarity NPC301972
0.6087 Remote Similarity NPC162867
0.6087 Remote Similarity NPC61702
0.6078 Remote Similarity NPC155880
0.6078 Remote Similarity NPC45727
0.6078 Remote Similarity NPC92863
0.6078 Remote Similarity NPC48638
0.6078 Remote Similarity NPC180840
0.6071 Remote Similarity NPC4079
0.6071 Remote Similarity NPC8610
0.6071 Remote Similarity NPC236355
0.6071 Remote Similarity NPC262558
0.6071 Remote Similarity NPC471752
0.6071 Remote Similarity NPC14917
0.6061 Remote Similarity NPC226066
0.6061 Remote Similarity NPC475124
0.6061 Remote Similarity NPC6697
0.6061 Remote Similarity NPC285371
0.6061 Remote Similarity NPC212210
0.6061 Remote Similarity NPC150162
0.6056 Remote Similarity NPC29542
0.6056 Remote Similarity NPC201562
0.6056 Remote Similarity NPC186042
0.6056 Remote Similarity NPC153660
0.6056 Remote Similarity NPC323437
0.6042 Remote Similarity NPC109034
0.6042 Remote Similarity NPC144407
0.6034 Remote Similarity NPC116906
0.6034 Remote Similarity NPC225974
0.6032 Remote Similarity NPC266295
0.6032 Remote Similarity NPC94991
0.6029 Remote Similarity NPC254886
0.6027 Remote Similarity NPC19907
0.6 Remote Similarity NPC474805
0.6 Remote Similarity NPC228574
0.6 Remote Similarity NPC471753
0.6 Remote Similarity NPC260573
0.6 Remote Similarity NPC269737
0.6 Remote Similarity NPC294304
0.597 Remote Similarity NPC470329
0.5946 Remote Similarity NPC329318
0.5942 Remote Similarity NPC87141
0.5942 Remote Similarity NPC260474
0.5942 Remote Similarity NPC188292
0.5938 Remote Similarity NPC276764
0.5938 Remote Similarity NPC285594
0.5938 Remote Similarity NPC143834
0.5938 Remote Similarity NPC259261
0.5938 Remote Similarity NPC96551
0.5938 Remote Similarity NPC472304
0.5921 Remote Similarity NPC74086
0.5921 Remote Similarity NPC474509
0.5918 Remote Similarity NPC310810
0.5918 Remote Similarity NPC12889
0.5915 Remote Similarity NPC257618
0.5915 Remote Similarity NPC326200
0.5915 Remote Similarity NPC95863
0.5909 Remote Similarity NPC202118
0.5909 Remote Similarity NPC197238
0.5909 Remote Similarity NPC322457
0.5902 Remote Similarity NPC317796
0.5902 Remote Similarity NPC300121
0.5902 Remote Similarity NPC478120
0.589 Remote Similarity NPC473171
0.589 Remote Similarity NPC228978
0.589 Remote Similarity NPC263698
0.589 Remote Similarity NPC166018
0.589 Remote Similarity NPC225665
0.589 Remote Similarity NPC169056
0.5875 Remote Similarity NPC211892
0.5875 Remote Similarity NPC168248
0.5873 Remote Similarity NPC268185
0.5867 Remote Similarity NPC137847
0.5867 Remote Similarity NPC76455
0.5867 Remote Similarity NPC115515
0.5862 Remote Similarity NPC145311
0.5857 Remote Similarity NPC256846
0.5857 Remote Similarity NPC136473
0.5849 Remote Similarity NPC183670
0.5849 Remote Similarity NPC48930
0.5846 Remote Similarity NPC25853
0.5846 Remote Similarity NPC309408
0.5833 Remote Similarity NPC471751
0.5833 Remote Similarity NPC273054

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC30433 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
0.6557 Remote Similarity NPD287 Approved
0.625 Remote Similarity NPD4193 Approved
0.625 Remote Similarity NPD4194 Approved
0.625 Remote Similarity NPD4192 Approved
0.625 Remote Similarity NPD4191 Approved
0.623 Remote Similarity NPD4219 Approved
0.6061 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5972 Remote Similarity NPD4058 Approved
0.5972 Remote Similarity NPD4687 Approved
0.5962 Remote Similarity NPD5783 Phase 3
0.5921 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5915 Remote Similarity NPD5276 Approved
0.589 Remote Similarity NPD8039 Approved
0.5862 Remote Similarity NPD4220 Pre-registration
0.5753 Remote Similarity NPD5733 Approved
0.569 Remote Similarity NPD5343 Approved
0.5645 Remote Similarity NPD539 Approved
0.5634 Remote Similarity NPD4137 Phase 3
0.5625 Remote Similarity NPD8779 Phase 3

Structure

External Identifiers

PubChem CID   61041
ChEMBL   CHEMBL3183495
ZINC  

Physicochemical Properties

Molecular Weight:  150.10
ALogP:  2.2294
MLogP:  2.45
XLogP:  2.45
# Rotatable Bonds:  4
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  11

Download Data

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