Natural Product: NPC250539

Natural Product ID:  NPC250539
Common Name:   Cyclocitral
IUPAC Name:   2,6,6-trimethylcyclohexene-1-carbaldehyde
Synonyms:   Cyclocitral
Molecular Formula:   C10H16O
Standard InCHIKey:  MOQGCGNUWBPGTQ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
Canonical SMILES:  O=CC1=C(C)CCCC1(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*
NPO23429 Lycium barbarum Species Solanaceae Eukaryota TM-MC*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TM-MC*
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota TM-MC*
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota TM-MC*
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota TM-MC*
NPO12935 Thymus quinquecostatus Species Lamiaceae Eukaryota TM-MC*
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota TM-MC*
NPO23332.1 Dendrobium fimbriatum var. oculatum Varieties Orchidaceae Eukaryota TCMID*
NPO8952 Craibiodendron yunnanese Species Ericaceae Eukaryota TCMID*
NPO8108.1 Citrullus lanatus subsp. vulgaris Subspecies Cucurbitaceae Eukaryota TCMID*
NPO23768 Camellia saluenensis Species Theaceae Eukaryota TCMID*
NPO10021 Nerium oleander Species Apocynaceae Eukaryota TCMID*
NPO26429 Capsella bursa-pastoris Species Brassicaceae Eukaryota TCMID*
NPO26327 Chaenomeles sinensis Species Rosaceae Eukaryota TCMID*
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[23454028]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[24023812]
NPO29594 Herba taxilli NA NA NA TCMSP*
NPO26257 Celastri orbiculati fructus NA NA NA TCMSP*
NPO29720 Dianthi herba NA NA NA TCMSP*
NPO23624 Thalluslaminariae NA NA NA TCMSP*
NPO29537 Canarii fructus NA NA NA TCMSP*
NPO29651 Sennae folium NA NA NA TCMSP*
NPO28423 Apocyniveneti folium NA NA NA TCMSP*
NPO4054 Lysimachiae foenigraeci herba NA NA NA TCMSP*
NPO17237 Ephedra herba Species Ephedraceae Eukaryota TCMSP*
NPO29685 Eucommiae folium NA NA NA TCMSP*
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota TM-MC*
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TM-MC*
NPO28260 Senna alexandrina Species Fabaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 34376.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6859 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 NPC250539 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
0.96 High Similarity NPC22182
0.8462 Intermediate Similarity NPC116906
0.8065 Intermediate Similarity NPC4370
0.8065 Intermediate Similarity NPC290350
0.7937 Intermediate Similarity NPC155198
0.7931 Intermediate Similarity NPC27610
0.7931 Intermediate Similarity NPC56905
0.7857 Intermediate Similarity NPC100809
0.7857 Intermediate Similarity NPC209431
0.7759 Intermediate Similarity NPC208749
0.7759 Intermediate Similarity NPC192427
0.7759 Intermediate Similarity NPC281986
0.7759 Intermediate Similarity NPC22019
0.7759 Intermediate Similarity NPC321568
0.7667 Intermediate Similarity NPC127582
0.7576 Intermediate Similarity NPC304983
0.7576 Intermediate Similarity NPC474562
0.7541 Intermediate Similarity NPC213152
0.75 Intermediate Similarity NPC193770
0.7463 Intermediate Similarity NPC49737
0.7463 Intermediate Similarity NPC261316
0.746 Intermediate Similarity NPC268039
0.7458 Intermediate Similarity NPC115385
0.7419 Intermediate Similarity NPC288253
0.7414 Intermediate Similarity NPC188789
0.7353 Intermediate Similarity NPC128346
0.7353 Intermediate Similarity NPC211641
0.7353 Intermediate Similarity NPC219232
0.7321 Intermediate Similarity NPC30433
0.7321 Intermediate Similarity NPC234829
0.7321 Intermediate Similarity NPC64866
0.7302 Intermediate Similarity NPC475124
0.7302 Intermediate Similarity NPC6697
0.7302 Intermediate Similarity NPC169275
0.7302 Intermediate Similarity NPC285371
0.7302 Intermediate Similarity NPC212210
0.7302 Intermediate Similarity NPC52449
0.7222 Intermediate Similarity NPC276009
0.7222 Intermediate Similarity NPC236355
0.7222 Intermediate Similarity NPC22098
0.7222 Intermediate Similarity NPC14917
0.7222 Intermediate Similarity NPC195246
0.7222 Intermediate Similarity NPC4079
0.7213 Intermediate Similarity NPC276764
0.7213 Intermediate Similarity NPC472304
0.7164 Intermediate Similarity NPC173321
0.7143 Intermediate Similarity NPC32285
0.7143 Intermediate Similarity NPC472306
0.7143 Intermediate Similarity NPC32351
0.7143 Intermediate Similarity NPC228776
0.7143 Intermediate Similarity NPC19907
0.7143 Intermediate Similarity NPC165695
0.7069 Intermediate Similarity NPC268564
0.7069 Intermediate Similarity NPC295777
0.7069 Intermediate Similarity NPC474141
0.7069 Intermediate Similarity NPC69898
0.7049 Intermediate Similarity NPC266295
0.7049 Intermediate Similarity NPC308108
0.7049 Intermediate Similarity NPC170799
0.7049 Intermediate Similarity NPC94991
0.7049 Intermediate Similarity NPC311852
0.7031 Intermediate Similarity NPC4638
0.7018 Intermediate Similarity NPC236623
0.7015 Intermediate Similarity NPC61702
0.7015 Intermediate Similarity NPC162867
0.697 Remote Similarity NPC475523
0.6949 Remote Similarity NPC95581
0.6944 Remote Similarity NPC115515
0.6935 Remote Similarity NPC285594
0.6935 Remote Similarity NPC96551
0.6935 Remote Similarity NPC259261
0.6923 Remote Similarity NPC251118
0.6901 Remote Similarity NPC469796
0.6901 Remote Similarity NPC469793
0.6875 Remote Similarity NPC197238
0.6875 Remote Similarity NPC202118
0.6866 Remote Similarity NPC260474
0.6866 Remote Similarity NPC87141
0.6866 Remote Similarity NPC310992
0.6866 Remote Similarity NPC188292
0.6857 Remote Similarity NPC470299
0.6849 Remote Similarity NPC170793
0.6849 Remote Similarity NPC90965
0.6833 Remote Similarity NPC275472
0.6825 Remote Similarity NPC25853
0.678 Remote Similarity NPC296311
0.678 Remote Similarity NPC23117
0.678 Remote Similarity NPC37644
0.6774 Remote Similarity NPC30215
0.6769 Remote Similarity NPC469662
0.6765 Remote Similarity NPC256846
0.6765 Remote Similarity NPC139397
0.6761 Remote Similarity NPC114236
0.6757 Remote Similarity NPC474956
0.6757 Remote Similarity NPC474509
0.6727 Remote Similarity NPC239754
0.6721 Remote Similarity NPC473733
0.6721 Remote Similarity NPC20603
0.6719 Remote Similarity NPC97322
0.6719 Remote Similarity NPC60565
0.6712 Remote Similarity NPC228911
0.6712 Remote Similarity NPC59436
0.6667 Remote Similarity NPC470525
0.6667 Remote Similarity NPC35734
0.6667 Remote Similarity NPC2634
0.6667 Remote Similarity NPC263582
0.6667 Remote Similarity NPC151045
0.6667 Remote Similarity NPC282593
0.6667 Remote Similarity NPC183422
0.6667 Remote Similarity NPC260040
0.6667 Remote Similarity NPC246722
0.6667 Remote Similarity NPC27205
0.6667 Remote Similarity NPC307176
0.6667 Remote Similarity NPC265782
0.6667 Remote Similarity NPC159577
0.6667 Remote Similarity NPC470329
0.6667 Remote Similarity NPC251929
0.6667 Remote Similarity NPC106819
0.6615 Remote Similarity NPC167256
0.6613 Remote Similarity NPC267626
0.6613 Remote Similarity NPC49575
0.6613 Remote Similarity NPC230823
0.6613 Remote Similarity NPC55004
0.6613 Remote Similarity NPC193695
0.6607 Remote Similarity NPC110234
0.6607 Remote Similarity NPC163751
0.6607 Remote Similarity NPC44363
0.6579 Remote Similarity NPC470813
0.6575 Remote Similarity NPC316500
0.6575 Remote Similarity NPC197659
0.6571 Remote Similarity NPC84790
0.6571 Remote Similarity NPC190035
0.6571 Remote Similarity NPC257618
0.6571 Remote Similarity NPC115023
0.6571 Remote Similarity NPC54123
0.6571 Remote Similarity NPC5701
0.6571 Remote Similarity NPC223187
0.6571 Remote Similarity NPC181204
0.6557 Remote Similarity NPC200258
0.6552 Remote Similarity NPC163984
0.6552 Remote Similarity NPC58970
0.6552 Remote Similarity NPC176819
0.6545 Remote Similarity NPC25771
0.6545 Remote Similarity NPC114841
0.6528 Remote Similarity NPC65650
0.6522 Remote Similarity NPC261398
0.6515 Remote Similarity NPC150162
0.6515 Remote Similarity NPC473902
0.65 Remote Similarity NPC14002
0.6494 Remote Similarity NPC307258
0.6494 Remote Similarity NPC8091
0.6491 Remote Similarity NPC91962
0.6486 Remote Similarity NPC253561
0.6486 Remote Similarity NPC475994
0.6486 Remote Similarity NPC62336
0.6486 Remote Similarity NPC80088
0.6486 Remote Similarity NPC178852
0.6486 Remote Similarity NPC471220
0.6479 Remote Similarity NPC470044
0.6479 Remote Similarity NPC109576
0.6479 Remote Similarity NPC144947
0.6479 Remote Similarity NPC130016
0.6479 Remote Similarity NPC180015
0.6479 Remote Similarity NPC56747
0.6479 Remote Similarity NPC470045
0.6479 Remote Similarity NPC303613
0.6479 Remote Similarity NPC251705
0.6479 Remote Similarity NPC247586
0.6479 Remote Similarity NPC474228
0.6471 Remote Similarity NPC220210
0.6471 Remote Similarity NPC20181
0.6471 Remote Similarity NPC69245
0.6462 Remote Similarity NPC260573
0.6462 Remote Similarity NPC475795
0.6447 Remote Similarity NPC90055
0.6441 Remote Similarity NPC27438
0.6438 Remote Similarity NPC215481
0.6418 Remote Similarity NPC474304
0.6418 Remote Similarity NPC61473
0.6418 Remote Similarity NPC474329
0.641 Remote Similarity NPC470812
0.6406 Remote Similarity NPC143834
0.64 Remote Similarity NPC476177
0.64 Remote Similarity NPC152061
0.64 Remote Similarity NPC308038
0.64 Remote Similarity NPC471299
0.64 Remote Similarity NPC268502
0.64 Remote Similarity NPC281138
0.64 Remote Similarity NPC254996
0.6393 Remote Similarity NPC202850
0.6393 Remote Similarity NPC63396
0.6393 Remote Similarity NPC5626
0.6389 Remote Similarity NPC309852
0.6389 Remote Similarity NPC238146
0.6389 Remote Similarity NPC168975
0.6389 Remote Similarity NPC75485
0.6389 Remote Similarity NPC255021
0.6389 Remote Similarity NPC20025
0.6379 Remote Similarity NPC145311
0.6377 Remote Similarity NPC82477

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC250539 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
0.7049 Intermediate Similarity NPD287 Approved
0.6833 Remote Similarity NPD4627 Clinical (unspecified phase)
0.6765 Remote Similarity NPD4137 Phase 3
0.6667 Remote Similarity NPD4747 Approved
0.6667 Remote Similarity NPD4691 Approved
0.6571 Remote Similarity NPD5276 Approved
0.6418 Remote Similarity NPD7341 Phase 2
0.6389 Remote Similarity NPD4687 Approved
0.6389 Remote Similarity NPD4058 Approved
0.6389 Remote Similarity NPD5733 Approved
0.6377 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6324 Remote Similarity NPD7331 Phase 2
0.6301 Remote Similarity NPD8039 Approved
0.6212 Remote Similarity NPD4193 Approved
0.6212 Remote Similarity NPD4192 Approved
0.6212 Remote Similarity NPD4194 Approved
0.6212 Remote Similarity NPD4191 Approved
0.619 Remote Similarity NPD4219 Approved
0.6104 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6053 Remote Similarity NPD3617 Approved
0.6029 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6 Remote Similarity NPD3133 Approved
0.6 Remote Similarity NPD3666 Approved
0.6 Remote Similarity NPD3665 Phase 1
0.5949 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5897 Remote Similarity NPD4695 Discontinued
0.5857 Remote Similarity NPD3704 Approved
0.5854 Remote Similarity NPD7146 Approved
0.5854 Remote Similarity NPD6684 Approved
0.5854 Remote Similarity NPD5330 Approved
0.5854 Remote Similarity NPD3618 Phase 1
0.5854 Remote Similarity NPD7521 Approved
0.5854 Remote Similarity NPD7334 Approved
0.5854 Remote Similarity NPD5279 Phase 3
0.5854 Remote Similarity NPD6409 Approved
0.5823 Remote Similarity NPD8028 Phase 2
0.575 Remote Similarity NPD4221 Approved
0.575 Remote Similarity NPD4223 Phase 3
0.575 Remote Similarity NPD3667 Approved
0.5732 Remote Similarity NPD1694 Approved
0.5714 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5737 Approved
0.5714 Remote Similarity NPD6672 Approved
0.5714 Remote Similarity NPD6903 Approved
0.5679 Remote Similarity NPD3527 Clinical (unspecified phase)
0.5652 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5647 Remote Similarity NPD4753 Phase 2
0.5647 Remote Similarity NPD5328 Approved
0.5634 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5618 Remote Similarity NPD4697 Phase 3
0.561 Remote Similarity NPD3668 Phase 3
0.561 Remote Similarity NPD4786 Approved
0.561 Remote Similarity NPD4197 Approved

Structure

External Identifiers

PubChem CID   9895
ChEMBL   CHEMBL1952257
ZINC  

Physicochemical Properties

Molecular Weight:  152.12
ALogP:  1.2772
MLogP:  2.45
XLogP:  2.564
# 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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Structure MOL file  
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