Natural Product: NPC294440

Natural Product ID:  NPC294440
Common Name:   2,2,3-Trimethylbicyclo[2.2.1]Heptan-5-One
IUPAC Name:   2,2,3-trimethylbicyclo[2.2.1]heptan-5-one
Synonyms:  
Molecular Formula:   C10H16O
Standard InCHIKey:  TZAXGXBLCOILBQ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H16O/c1-6-8-4-7(5-9(8)11)10(6,2)3/h6-8H,4-5H2,1-3H3
Canonical SMILES:  O=C1CC2CC1C(C2(C)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
NPO9546 Cinamomum cassia NA NA NA TM-MC*
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT368 Cell Line SN12C Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT367 Cell Line MDA-N Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT369 Cell Line ACHN Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT370 Cell Line NCI-H23 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT371 Cell Line UO-31 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT372 Cell Line HOP-92 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT116 Cell Line HL-60 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT90 Cell Line DU-145 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT374 Cell Line SF-539 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT375 Cell Line Malme-3M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT376 Cell Line A498 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT112 Cell Line MOLT-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT379 Cell Line HOP-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT380 Cell Line U-251 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT383 Cell Line SNB-19 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT385 Cell Line SR Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT384 Cell Line TK-10 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT323 Cell Line SW-620 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT455 Cell Line NCI-H522 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT386 Cell Line KM12 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT387 Cell Line M14 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT388 Cell Line NCI-H322M Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT457 Cell Line BT-549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT391 Cell Line HCC 2998 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT392 Cell Line SNB-75 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT393 Cell Line HCT-116 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT395 Cell Line SF-268 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT394 Cell Line EKVX Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT306 Cell Line PC-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT396 Cell Line T47D Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT398 Cell Line UACC-62 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT308 Cell Line CAKI-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT458 Cell Line IGROV-1 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT399 Cell Line SF-295 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT401 Cell Line 786-0 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT402 Cell Line Hs-578T Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT403 Cell Line UACC-257 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT139 Cell Line HT-29 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT405 Cell Line NCI-H226 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT406 Cell Line RXF 393 Homo sapiens GI50 100000 nM PubChem BioAssay data set
NPT407 Cell Line COLO 205 Homo sapiens GI50 100000 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 NPC294440 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
0.9778 High Similarity NPC293343
0.9778 High Similarity NPC258672
0.9778 High Similarity NPC247786
0.9362 High Similarity NPC274182
0.9333 High Similarity NPC40249
0.9333 High Similarity NPC131981
0.9333 High Similarity NPC173996
0.8723 High Similarity NPC20017
0.8511 High Similarity NPC285814
0.8511 High Similarity NPC83187
0.8511 High Similarity NPC98246
0.7955 Intermediate Similarity NPC223315
0.7925 Intermediate Similarity NPC184819
0.7857 Intermediate Similarity NPC270042
0.7778 Intermediate Similarity NPC474105
0.7778 Intermediate Similarity NPC151464
0.7778 Intermediate Similarity NPC143597
0.7736 Intermediate Similarity NPC53245
0.7736 Intermediate Similarity NPC288296
0.766 Intermediate Similarity NPC18397
0.75 Intermediate Similarity NPC171783
0.7391 Intermediate Similarity NPC141634
0.7288 Intermediate Similarity NPC472306
0.7234 Intermediate Similarity NPC215118
0.7234 Intermediate Similarity NPC45270
0.7234 Intermediate Similarity NPC135077
0.7234 Intermediate Similarity NPC59570
0.7018 Intermediate Similarity NPC49575
0.7018 Intermediate Similarity NPC55004
0.7018 Intermediate Similarity NPC267626
0.6885 Remote Similarity NPC128608
0.6852 Remote Similarity NPC236623
0.6833 Remote Similarity NPC213152
0.6724 Remote Similarity NPC230823
0.6667 Remote Similarity NPC307063
0.6667 Remote Similarity NPC200258
0.6667 Remote Similarity NPC96812
0.6667 Remote Similarity NPC107704
0.6667 Remote Similarity NPC168824
0.6667 Remote Similarity NPC25853
0.6667 Remote Similarity NPC189917
0.6667 Remote Similarity NPC39462
0.6667 Remote Similarity NPC43300
0.6613 Remote Similarity NPC212210
0.661 Remote Similarity NPC266295
0.661 Remote Similarity NPC94991
0.661 Remote Similarity NPC30215
0.6567 Remote Similarity NPC248567
0.6567 Remote Similarity NPC52667
0.65 Remote Similarity NPC259261
0.6491 Remote Similarity NPC319589
0.6462 Remote Similarity NPC20610
0.6462 Remote Similarity NPC473225
0.6452 Remote Similarity NPC165695
0.6418 Remote Similarity NPC197701
0.6406 Remote Similarity NPC323005
0.6377 Remote Similarity NPC132064
0.6364 Remote Similarity NPC477857
0.6364 Remote Similarity NPC182815
0.6364 Remote Similarity NPC474962
0.6364 Remote Similarity NPC116906
0.6364 Remote Similarity NPC321646
0.6349 Remote Similarity NPC473902
0.6333 Remote Similarity NPC127798
0.6308 Remote Similarity NPC475523
0.6304 Remote Similarity NPC248190
0.629 Remote Similarity NPC475795
0.6269 Remote Similarity NPC282593
0.6269 Remote Similarity NPC159577
0.6269 Remote Similarity NPC35734
0.6269 Remote Similarity NPC40574
0.6269 Remote Similarity NPC214770
0.6269 Remote Similarity NPC108131
0.6269 Remote Similarity NPC477856
0.6269 Remote Similarity NPC307176
0.625 Remote Similarity NPC157518
0.625 Remote Similarity NPC69245
0.6207 Remote Similarity NPC202146
0.6207 Remote Similarity NPC32222
0.6197 Remote Similarity NPC74685
0.6197 Remote Similarity NPC169389
0.6197 Remote Similarity NPC475932
0.6176 Remote Similarity NPC110615
0.6176 Remote Similarity NPC473267
0.6176 Remote Similarity NPC305501
0.6176 Remote Similarity NPC320549
0.6176 Remote Similarity NPC58057
0.6176 Remote Similarity NPC223187
0.6176 Remote Similarity NPC5701
0.6176 Remote Similarity NPC115023
0.6176 Remote Similarity NPC156277
0.6176 Remote Similarity NPC234707
0.6176 Remote Similarity NPC151018
0.6176 Remote Similarity NPC470078
0.617 Remote Similarity NPC121215
0.6167 Remote Similarity NPC192427
0.6154 Remote Similarity NPC166362
0.6154 Remote Similarity NPC268736
0.6154 Remote Similarity NPC141777
0.6154 Remote Similarity NPC42060
0.6154 Remote Similarity NPC477931
0.6154 Remote Similarity NPC227670
0.6143 Remote Similarity NPC155441
0.6136 Remote Similarity NPC196434
0.6136 Remote Similarity NPC79887
0.6136 Remote Similarity NPC221192
0.6136 Remote Similarity NPC153439
0.6136 Remote Similarity NPC222997
0.6136 Remote Similarity NPC42403
0.6136 Remote Similarity NPC29561
0.6136 Remote Similarity NPC4962
0.6129 Remote Similarity NPC127582
0.6129 Remote Similarity NPC84218
0.6129 Remote Similarity NPC478126
0.6119 Remote Similarity NPC6120
0.6119 Remote Similarity NPC131892
0.6119 Remote Similarity NPC321732
0.6119 Remote Similarity NPC213178
0.6119 Remote Similarity NPC196197
0.6119 Remote Similarity NPC324607
0.6119 Remote Similarity NPC139397
0.6119 Remote Similarity NPC327728
0.6111 Remote Similarity NPC228911
0.6087 Remote Similarity NPC474228
0.6087 Remote Similarity NPC470045
0.6087 Remote Similarity NPC474123
0.6087 Remote Similarity NPC310766
0.6087 Remote Similarity NPC303613
0.6087 Remote Similarity NPC251705
0.6087 Remote Similarity NPC470044
0.6087 Remote Similarity NPC232112
0.6061 Remote Similarity NPC478180
0.6061 Remote Similarity NPC130459
0.6061 Remote Similarity NPC474221
0.6032 Remote Similarity NPC60565
0.6032 Remote Similarity NPC83088
0.6029 Remote Similarity NPC260040
0.6029 Remote Similarity NPC265782
0.6029 Remote Similarity NPC2634
0.6029 Remote Similarity NPC251929
0.6029 Remote Similarity NPC476731
0.6 Remote Similarity NPC20603
0.6 Remote Similarity NPC255021
0.6 Remote Similarity NPC159497
0.6 Remote Similarity NPC309852
0.6 Remote Similarity NPC254340
0.6 Remote Similarity NPC472854
0.6 Remote Similarity NPC168982
0.5968 Remote Similarity NPC143834
0.5942 Remote Similarity NPC89310
0.5942 Remote Similarity NPC126642
0.5942 Remote Similarity NPC472309
0.5942 Remote Similarity NPC54123
0.5938 Remote Similarity NPC32285
0.5938 Remote Similarity NPC197238
0.5938 Remote Similarity NPC202118
0.5926 Remote Similarity NPC229403
0.5915 Remote Similarity NPC125767
0.5915 Remote Similarity NPC21220
0.5915 Remote Similarity NPC293803
0.5915 Remote Similarity NPC201263
0.5915 Remote Similarity NPC273366
0.5915 Remote Similarity NPC255650
0.5915 Remote Similarity NPC97534
0.5915 Remote Similarity NPC174964
0.5915 Remote Similarity NPC195155
0.5915 Remote Similarity NPC72444
0.5915 Remote Similarity NPC472311
0.5909 Remote Similarity NPC198118
0.5909 Remote Similarity NPC295442
0.5909 Remote Similarity NPC38859
0.5909 Remote Similarity NPC176171
0.5902 Remote Similarity NPC115385
0.5902 Remote Similarity NPC150713
0.5902 Remote Similarity NPC29976
0.5882 Remote Similarity NPC319671
0.5882 Remote Similarity NPC476734
0.5882 Remote Similarity NPC162867
0.5882 Remote Similarity NPC469677
0.5882 Remote Similarity NPC64466
0.5882 Remote Similarity NPC475952
0.5882 Remote Similarity NPC469941
0.5882 Remote Similarity NPC252032
0.5882 Remote Similarity NPC61702
0.5873 Remote Similarity NPC66145
0.587 Remote Similarity NPC225318
0.587 Remote Similarity NPC268596
0.587 Remote Similarity NPC76608
0.587 Remote Similarity NPC149101
0.587 Remote Similarity NPC16578
0.5846 Remote Similarity NPC475124
0.5846 Remote Similarity NPC469662
0.5846 Remote Similarity NPC285371
0.5846 Remote Similarity NPC6697
0.5833 Remote Similarity NPC218357
0.5833 Remote Similarity NPC472486
0.5833 Remote Similarity NPC5767
0.5833 Remote Similarity NPC472487
0.5833 Remote Similarity NPC475742
0.5833 Remote Similarity NPC69408

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC294440 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
0.9333 High Similarity NPD344 Approved
0.9333 High Similarity NPD345 Approved
0.9333 High Similarity NPD343 Approved
0.6774 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6462 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6462 Remote Similarity NPD5360 Phase 3
0.6406 Remote Similarity NPD4224 Phase 2
0.6269 Remote Similarity NPD4747 Approved
0.6269 Remote Similarity NPD4789 Approved
0.6212 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6176 Remote Similarity NPD4758 Discontinued
0.6176 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6176 Remote Similarity NPD5276 Approved
0.6176 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6176 Remote Similarity NPD6081 Approved
0.6119 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6119 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6119 Remote Similarity NPD4137 Phase 3
0.6119 Remote Similarity NPD3698 Phase 2
0.6029 Remote Similarity NPD4245 Approved
0.6029 Remote Similarity NPD4691 Approved
0.6029 Remote Similarity NPD4244 Approved
0.6 Remote Similarity NPD5733 Approved
0.6 Remote Similarity NPD4687 Approved
0.5962 Remote Similarity NPD387 Clinical (unspecified phase)
0.5942 Remote Similarity NPD5777 Approved
0.5775 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5775 Remote Similarity NPD4058 Approved
0.5714 Remote Similarity NPD3198 Approved
0.5694 Remote Similarity NPD3703 Phase 2
0.5694 Remote Similarity NPD3702 Approved
0.5676 Remote Similarity NPD5364 Discontinued
0.5636 Remote Similarity NPD634 Phase 3
0.5616 Remote Similarity NPD6117 Approved

Structure

External Identifiers

PubChem CID   376006
ChEMBL   CHEMBL1972894
ZINC  

Physicochemical Properties

Molecular Weight:  152.12
ALogP:  0.4302
MLogP:  2.45
XLogP:  2.434
# Rotatable Bonds:  3
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  11

Download Data

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General Info & Identifiers & Properties  
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Biological Activities  
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