Natural Product: NPC95581

Natural Product ID:  NPC95581
Common Name:   2-[(1R)-2,2,3-Trimethylcyclopent-3-En-1-Yl]Acetaldehyde
IUPAC Name:   2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde
Synonyms:  
Molecular Formula:   C10H16O
Standard InCHIKey:  OGCGGWYLHSJRFY-SECBINFHSA-N
Standard InCHI:  InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1
Canonical SMILES:  O=CC[C@H]1CC=C(C1(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
NPO6212 Myrrha Species Coccinellidae Eukaryota TCMSP*
NPO18840 Platycladi cacumen NA NA NA TCMSP*
NPO13103 Radix angelicae biseratae Species Lymnaeidae Eukaryota TCMSP*
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota TM-MC*
NPO28807 Laggera pterodonta 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 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54941 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 NPC95581 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
0.86 High Similarity NPC195246
0.86 High Similarity NPC22098
0.86 High Similarity NPC276009
0.8 Intermediate Similarity NPC106819
0.7759 Intermediate Similarity NPC267626
0.7759 Intermediate Similarity NPC55004
0.7759 Intermediate Similarity NPC49575
0.7538 Intermediate Similarity NPC61702
0.7538 Intermediate Similarity NPC162867
0.746 Intermediate Similarity NPC183422
0.7458 Intermediate Similarity NPC230823
0.7385 Intermediate Similarity NPC469679
0.7377 Intermediate Similarity NPC25853
0.7333 Intermediate Similarity NPC30215
0.7333 Intermediate Similarity NPC94991
0.7333 Intermediate Similarity NPC266295
0.7313 Intermediate Similarity NPC304983
0.7241 Intermediate Similarity NPC209431
0.7241 Intermediate Similarity NPC100809
0.7213 Intermediate Similarity NPC259261
0.7193 Intermediate Similarity NPC22182
0.7188 Intermediate Similarity NPC268039
0.717 Intermediate Similarity NPC114841
0.7143 Intermediate Similarity NPC165695
0.7119 Intermediate Similarity NPC188789
0.7031 Intermediate Similarity NPC473902
0.7018 Intermediate Similarity NPC30433
0.7018 Intermediate Similarity NPC27438
0.7015 Intermediate Similarity NPC469677
0.7 Intermediate Similarity NPC252860
0.7 Intermediate Similarity NPC20603
0.6984 Remote Similarity NPC213152
0.6984 Remote Similarity NPC97322
0.6984 Remote Similarity NPC475795
0.697 Remote Similarity NPC290350
0.697 Remote Similarity NPC4370
0.697 Remote Similarity NPC193770
0.6949 Remote Similarity NPC250539
0.6901 Remote Similarity NPC215481
0.6897 Remote Similarity NPC216407
0.6875 Remote Similarity NPC167256
0.6866 Remote Similarity NPC469688
0.6866 Remote Similarity NPC155198
0.6842 Remote Similarity NPC32351
0.6786 Remote Similarity NPC91962
0.678 Remote Similarity NPC296311
0.678 Remote Similarity NPC45283
0.678 Remote Similarity NPC268564
0.678 Remote Similarity NPC474141
0.6774 Remote Similarity NPC311852
0.6769 Remote Similarity NPC212210
0.6769 Remote Similarity NPC169275
0.6769 Remote Similarity NPC52449
0.6761 Remote Similarity NPC469669
0.6761 Remote Similarity NPC469678
0.6761 Remote Similarity NPC475771
0.6727 Remote Similarity NPC239754
0.6724 Remote Similarity NPC64866
0.6724 Remote Similarity NPC234829
0.6714 Remote Similarity NPC107783
0.6714 Remote Similarity NPC92909
0.6712 Remote Similarity NPC228911
0.6667 Remote Similarity NPC143834
0.6667 Remote Similarity NPC469796
0.6667 Remote Similarity NPC202850
0.6667 Remote Similarity NPC96551
0.6667 Remote Similarity NPC469793
0.6667 Remote Similarity NPC285594
0.6667 Remote Similarity NPC63396
0.6622 Remote Similarity NPC90965
0.6622 Remote Similarity NPC170793
0.6622 Remote Similarity NPC261125
0.6622 Remote Similarity NPC181195
0.6618 Remote Similarity NPC20610
0.6615 Remote Similarity NPC32285
0.6615 Remote Similarity NPC472306
0.6613 Remote Similarity NPC115385
0.661 Remote Similarity NPC170167
0.661 Remote Similarity NPC471751
0.6607 Remote Similarity NPC110234
0.6607 Remote Similarity NPC163751
0.6607 Remote Similarity NPC44363
0.6571 Remote Similarity NPC474562
0.6562 Remote Similarity NPC127582
0.6557 Remote Similarity NPC67367
0.6533 Remote Similarity NPC474509
0.6528 Remote Similarity NPC263698
0.6522 Remote Similarity NPC182815
0.6508 Remote Similarity NPC170799
0.6508 Remote Similarity NPC308108
0.65 Remote Similarity NPC23117
0.65 Remote Similarity NPC37644
0.6471 Remote Similarity NPC475523
0.6462 Remote Similarity NPC60565
0.6462 Remote Similarity NPC260573
0.6441 Remote Similarity NPC244452
0.6441 Remote Similarity NPC236623
0.6438 Remote Similarity NPC226242
0.6429 Remote Similarity NPC307176
0.6429 Remote Similarity NPC159577
0.6429 Remote Similarity NPC282593
0.6429 Remote Similarity NPC35734
0.6429 Remote Similarity NPC49088
0.6429 Remote Similarity NPC477856
0.6429 Remote Similarity NPC214770
0.6415 Remote Similarity NPC18205
0.6415 Remote Similarity NPC12319
0.6415 Remote Similarity NPC101147
0.6406 Remote Similarity NPC309825
0.6389 Remote Similarity NPC167049
0.6389 Remote Similarity NPC128346
0.6389 Remote Similarity NPC211641
0.6389 Remote Similarity NPC219232
0.6389 Remote Similarity NPC469691
0.6379 Remote Similarity NPC62755
0.6379 Remote Similarity NPC145311
0.6379 Remote Similarity NPC234597
0.6364 Remote Similarity NPC202118
0.6364 Remote Similarity NPC197238
0.6364 Remote Similarity NPC142683
0.6349 Remote Similarity NPC281986
0.6349 Remote Similarity NPC22019
0.6349 Remote Similarity NPC208749
0.6349 Remote Similarity NPC321568
0.6349 Remote Similarity NPC193695
0.6338 Remote Similarity NPC115023
0.6338 Remote Similarity NPC470078
0.6324 Remote Similarity NPC323005
0.6316 Remote Similarity NPC471752
0.6316 Remote Similarity NPC236355
0.6316 Remote Similarity NPC8610
0.6316 Remote Similarity NPC323445
0.6316 Remote Similarity NPC14917
0.6316 Remote Similarity NPC262558
0.6316 Remote Similarity NPC100380
0.6316 Remote Similarity NPC4079
0.6308 Remote Similarity NPC47840
0.6308 Remote Similarity NPC234264
0.6301 Remote Similarity NPC474011
0.629 Remote Similarity NPC200258
0.629 Remote Similarity NPC298299
0.629 Remote Similarity NPC275472
0.6286 Remote Similarity NPC139397
0.6286 Remote Similarity NPC256846
0.6282 Remote Similarity NPC470165
0.6282 Remote Similarity NPC474748
0.6271 Remote Similarity NPC289388
0.6271 Remote Similarity NPC116906
0.6271 Remote Similarity NPC163984
0.6271 Remote Similarity NPC58970
0.6271 Remote Similarity NPC176819
0.6269 Remote Similarity NPC469662
0.6269 Remote Similarity NPC475124
0.6269 Remote Similarity NPC285371
0.6269 Remote Similarity NPC6697
0.6267 Remote Similarity NPC82635
0.625 Remote Similarity NPC470044
0.625 Remote Similarity NPC251705
0.625 Remote Similarity NPC56905
0.625 Remote Similarity NPC474228
0.625 Remote Similarity NPC27610
0.625 Remote Similarity NPC470045
0.625 Remote Similarity NPC303613
0.623 Remote Similarity NPC14002
0.6216 Remote Similarity NPC469646
0.6216 Remote Similarity NPC19907
0.6207 Remote Similarity NPC324812
0.6207 Remote Similarity NPC178644
0.6197 Remote Similarity NPC40574
0.6197 Remote Similarity NPC2634
0.6197 Remote Similarity NPC251929
0.6197 Remote Similarity NPC265782
0.6197 Remote Similarity NPC151045
0.6197 Remote Similarity NPC246722
0.6197 Remote Similarity NPC260040
0.619 Remote Similarity NPC473733
0.6176 Remote Similarity NPC474304
0.6176 Remote Similarity NPC251118
0.6176 Remote Similarity NPC19569
0.6176 Remote Similarity NPC474329
0.6164 Remote Similarity NPC309852
0.6164 Remote Similarity NPC159497
0.6154 Remote Similarity NPC185839
0.6154 Remote Similarity NPC472304
0.6154 Remote Similarity NPC276764
0.614 Remote Similarity NPC24824
0.614 Remote Similarity NPC210560
0.614 Remote Similarity NPC165651
0.6133 Remote Similarity NPC86917
0.6133 Remote Similarity NPC276769
0.6129 Remote Similarity NPC5626
0.6119 Remote Similarity NPC211291
0.6119 Remote Similarity NPC288253
0.6119 Remote Similarity NPC124112
0.6119 Remote Similarity NPC133368
0.6111 Remote Similarity NPC48930
0.6111 Remote Similarity NPC5701
0.6111 Remote Similarity NPC54123
0.6111 Remote Similarity NPC181204
0.6111 Remote Similarity NPC234707

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC95581 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
0.6508 Remote Similarity NPD287 Approved
0.6429 Remote Similarity NPD4747 Approved
0.6377 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6338 Remote Similarity NPD5276 Approved
0.6286 Remote Similarity NPD4137 Phase 3
0.6197 Remote Similarity NPD4691 Approved
0.6164 Remote Similarity NPD4687 Approved
0.6164 Remote Similarity NPD5733 Approved
0.6053 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5946 Remote Similarity NPD4058 Approved
0.5926 Remote Similarity NPD5783 Phase 3
0.5802 Remote Similarity NPD4786 Approved
0.575 Remote Similarity NPD3667 Approved
0.5679 Remote Similarity NPD5362 Discontinued
0.5663 Remote Similarity NPD5279 Phase 3
0.5625 Remote Similarity NPD857 Phase 3
0.5616 Remote Similarity NPD6922 Approved
0.5616 Remote Similarity NPD6923 Approved
0.561 Remote Similarity NPD3665 Phase 1
0.561 Remote Similarity NPD3668 Phase 3
0.561 Remote Similarity NPD3133 Approved
0.561 Remote Similarity NPD3666 Approved

Structure

External Identifiers

PubChem CID   1252759
ChEMBL   CHEMBL3184714
ZINC  

Physicochemical Properties

Molecular Weight:  152.12
ALogP:  1.4271
MLogP:  2.45
XLogP:  2.924
# Rotatable Bonds:  5
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  
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Biological Activities  
Similar NPs/Drugs