Natural Product: NPC63182

Natural Product ID:  NPC63182
Common Name:   Gamma-Dodecalactone
IUPAC Name:   (5S)-5-octyloxolan-2-one
Synonyms:   Gamma-Dodecalactone
Molecular Formula:   C12H22O2
Standard InCHIKey:  WGPCZPLRVAWXPW-NSHDSACASA-N
Standard InCHI:  InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3/t11-/m0/s1
Canonical SMILES:  CCCCCCCC[C@H]1CCC(=O)O1
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
NPO4795 Prunus armeniaca Species Rosaceae Eukaryota TCM_Taiwan*
NPO5900 Sophorae tonkinensis radix et rhizome NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Activity = 33.65 % 20708940
NPT2 Others Unspecified Activity = 10.51 % 20708940
NPT2 Others Unspecified Activity = 13.58 % 20708940
NPT2 Others Unspecified Activity = 19.37 % 20708940
NPT2 Others Unspecified FC = 1.5 20708940
NPT2 Others Unspecified FC = 2.5 20708940

  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 NPC63182 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 NPC52700
1.0 High Similarity NPC145045
1.0 High Similarity NPC105329
0.9762 High Similarity NPC273545
0.9286 High Similarity NPC176500
0.8864 High Similarity NPC287231
0.8864 High Similarity NPC47363
0.881 High Similarity NPC250028
0.881 High Similarity NPC256163
0.881 High Similarity NPC149299
0.881 High Similarity NPC40597
0.8605 High Similarity NPC53541
0.8571 High Similarity NPC94368
0.8571 High Similarity NPC80234
0.8571 High Similarity NPC223249
0.8478 Intermediate Similarity NPC326957
0.8409 Intermediate Similarity NPC236579
0.8409 Intermediate Similarity NPC203531
0.8372 Intermediate Similarity NPC165533
0.8333 Intermediate Similarity NPC54980
0.8333 Intermediate Similarity NPC201622
0.8333 Intermediate Similarity NPC305182
0.8333 Intermediate Similarity NPC305660
0.8333 Intermediate Similarity NPC22903
0.814 Intermediate Similarity NPC31551
0.814 Intermediate Similarity NPC219536
0.7959 Intermediate Similarity NPC55678
0.7955 Intermediate Similarity NPC161097
0.7955 Intermediate Similarity NPC28598
0.7955 Intermediate Similarity NPC12156
0.7917 Intermediate Similarity NPC106872
0.7872 Intermediate Similarity NPC282440
0.7857 Intermediate Similarity NPC80641
0.7857 Intermediate Similarity NPC154642
0.7857 Intermediate Similarity NPC80396
0.7857 Intermediate Similarity NPC321699
0.7826 Intermediate Similarity NPC317128
0.78 Intermediate Similarity NPC314084
0.78 Intermediate Similarity NPC287811
0.7708 Intermediate Similarity NPC328497
0.7708 Intermediate Similarity NPC324004
0.7619 Intermediate Similarity NPC196442
0.7619 Intermediate Similarity NPC156630
0.7619 Intermediate Similarity NPC301398
0.7619 Intermediate Similarity NPC223374
0.7619 Intermediate Similarity NPC86545
0.7551 Intermediate Similarity NPC200618
0.7551 Intermediate Similarity NPC131770
0.75 Intermediate Similarity NPC12438
0.75 Intermediate Similarity NPC30195
0.74 Intermediate Similarity NPC26253
0.74 Intermediate Similarity NPC304162
0.7381 Intermediate Similarity NPC154396
0.7381 Intermediate Similarity NPC286498
0.7358 Intermediate Similarity NPC469937
0.7358 Intermediate Similarity NPC23155
0.7358 Intermediate Similarity NPC53463
0.7358 Intermediate Similarity NPC320588
0.7333 Intermediate Similarity NPC279026
0.7333 Intermediate Similarity NPC14227
0.7333 Intermediate Similarity NPC301585
0.7333 Intermediate Similarity NPC81263
0.7333 Intermediate Similarity NPC113928
0.7333 Intermediate Similarity NPC301696
0.7333 Intermediate Similarity NPC201844
0.7333 Intermediate Similarity NPC154186
0.7333 Intermediate Similarity NPC261080
0.7273 Intermediate Similarity NPC128996
0.7255 Intermediate Similarity NPC90904
0.7143 Intermediate Similarity NPC322892
0.7143 Intermediate Similarity NPC286695
0.7083 Intermediate Similarity NPC74845
0.7059 Intermediate Similarity NPC250919
0.7021 Intermediate Similarity NPC196924
0.7021 Intermediate Similarity NPC307783
0.7021 Intermediate Similarity NPC171736
0.7021 Intermediate Similarity NPC216630
0.7021 Intermediate Similarity NPC209970
0.7021 Intermediate Similarity NPC149184
0.7018 Intermediate Similarity NPC17935
0.7 Intermediate Similarity NPC469926
0.7 Intermediate Similarity NPC157518
0.7 Intermediate Similarity NPC249754
0.6981 Remote Similarity NPC310746
0.6977 Remote Similarity NPC57499
0.6957 Remote Similarity NPC214610
0.6957 Remote Similarity NPC294085
0.6957 Remote Similarity NPC118968
0.6957 Remote Similarity NPC183424
0.6939 Remote Similarity NPC469781
0.6905 Remote Similarity NPC40965
0.6905 Remote Similarity NPC12904
0.6889 Remote Similarity NPC14608
0.6875 Remote Similarity NPC67462
0.6863 Remote Similarity NPC216130
0.6833 Remote Similarity NPC314103
0.6818 Remote Similarity NPC289344
0.6818 Remote Similarity NPC155872
0.68 Remote Similarity NPC308301
0.6792 Remote Similarity NPC100096
0.678 Remote Similarity NPC306750
0.6774 Remote Similarity NPC469925
0.6739 Remote Similarity NPC268826
0.6735 Remote Similarity NPC255837
0.6735 Remote Similarity NPC19305
0.6735 Remote Similarity NPC76051
0.6727 Remote Similarity NPC319589
0.6724 Remote Similarity NPC470363
0.6667 Remote Similarity NPC155263
0.6667 Remote Similarity NPC82315
0.6613 Remote Similarity NPC315525
0.6613 Remote Similarity NPC135043
0.661 Remote Similarity NPC478126
0.6607 Remote Similarity NPC128061
0.6607 Remote Similarity NPC200845
0.6607 Remote Similarity NPC28779
0.6607 Remote Similarity NPC10316
0.6607 Remote Similarity NPC223677
0.66 Remote Similarity NPC8219
0.66 Remote Similarity NPC55023
0.6562 Remote Similarity NPC5714
0.6562 Remote Similarity NPC144511
0.6562 Remote Similarity NPC199557
0.6562 Remote Similarity NPC296522
0.6545 Remote Similarity NPC71761
0.6538 Remote Similarity NPC13105
0.6531 Remote Similarity NPC289686
0.6471 Remote Similarity NPC166287
0.6471 Remote Similarity NPC314679
0.6471 Remote Similarity NPC172042
0.6462 Remote Similarity NPC472955
0.6452 Remote Similarity NPC295256
0.6441 Remote Similarity NPC472019
0.6441 Remote Similarity NPC226602
0.6441 Remote Similarity NPC472020
0.6406 Remote Similarity NPC119838
0.6393 Remote Similarity NPC54925
0.6383 Remote Similarity NPC316546
0.6364 Remote Similarity NPC161366
0.6364 Remote Similarity NPC470243
0.6364 Remote Similarity NPC147054
0.6346 Remote Similarity NPC21844
0.6333 Remote Similarity NPC472021
0.6333 Remote Similarity NPC229252
0.6333 Remote Similarity NPC143857
0.6327 Remote Similarity NPC103286
0.6327 Remote Similarity NPC163746
0.6308 Remote Similarity NPC28526
0.6304 Remote Similarity NPC301919
0.6304 Remote Similarity NPC134782
0.629 Remote Similarity NPC68343
0.629 Remote Similarity NPC328089
0.6279 Remote Similarity NPC168982
0.6269 Remote Similarity NPC473775
0.6269 Remote Similarity NPC473699
0.6269 Remote Similarity NPC474100
0.6269 Remote Similarity NPC51249
0.6269 Remote Similarity NPC475260
0.6269 Remote Similarity NPC475232
0.6269 Remote Similarity NPC474755
0.6269 Remote Similarity NPC109510
0.625 Remote Similarity NPC309606
0.625 Remote Similarity NPC139545
0.625 Remote Similarity NPC39633
0.625 Remote Similarity NPC473784
0.623 Remote Similarity NPC469922
0.623 Remote Similarity NPC201939
0.6226 Remote Similarity NPC477878
0.6226 Remote Similarity NPC68577
0.6226 Remote Similarity NPC324793
0.62 Remote Similarity NPC71317
0.62 Remote Similarity NPC129972
0.62 Remote Similarity NPC301528
0.619 Remote Similarity NPC234005
0.619 Remote Similarity NPC326651
0.619 Remote Similarity NPC325117
0.619 Remote Similarity NPC322319
0.619 Remote Similarity NPC215987
0.619 Remote Similarity NPC306805
0.6182 Remote Similarity NPC274261
0.6182 Remote Similarity NPC291724
0.6176 Remote Similarity NPC215030
0.6176 Remote Similarity NPC469643
0.6176 Remote Similarity NPC55508
0.6176 Remote Similarity NPC469641
0.6176 Remote Similarity NPC472966
0.6167 Remote Similarity NPC475821
0.6154 Remote Similarity NPC218477
0.6136 Remote Similarity NPC261991
0.6136 Remote Similarity NPC49151
0.6136 Remote Similarity NPC262505
0.6136 Remote Similarity NPC254713
0.6136 Remote Similarity NPC179831
0.6129 Remote Similarity NPC325773
0.6129 Remote Similarity NPC235788
0.6119 Remote Similarity NPC184550
0.6119 Remote Similarity NPC129665
0.6119 Remote Similarity NPC477641
0.6119 Remote Similarity NPC185419
0.6119 Remote Similarity NPC320865

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC63182 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
0.8864 High Similarity NPD2699 Approved
0.7917 Intermediate Similarity NPD6125 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD3206 Approved
0.7358 Intermediate Similarity NPD3728 Approved
0.7358 Intermediate Similarity NPD3730 Approved
0.7333 Intermediate Similarity NPD9448 Phase 2
0.7333 Intermediate Similarity NPD633 Phase 3
0.7021 Intermediate Similarity NPD2270 Approved
0.6957 Remote Similarity NPD9655 Approved
0.6875 Remote Similarity NPD387 Clinical (unspecified phase)
0.6727 Remote Similarity NPD3729 Clinical (unspecified phase)
0.66 Remote Similarity NPD3199 Clinical (unspecified phase)
0.6471 Remote Similarity NPD9430 Approved
0.6471 Remote Similarity NPD9431 Approved
0.6471 Remote Similarity NPD634 Phase 3
0.6452 Remote Similarity NPD9496 Clinical (unspecified phase)
0.6441 Remote Similarity NPD3198 Approved
0.6406 Remote Similarity NPD229 Approved
0.6226 Remote Similarity NPD2266 Phase 2
0.6222 Remote Similarity NPD900 Approved
0.617 Remote Similarity NPD9449 Clinical (unspecified phase)
0.614 Remote Similarity NPD615 Clinical (unspecified phase)
0.6119 Remote Similarity NPD2256 Clinical (unspecified phase)
0.5965 Remote Similarity NPD631 Approved
0.5965 Remote Similarity NPD630 Approved
0.5957 Remote Similarity NPD370 Phase 3
0.5926 Remote Similarity NPD622 Approved
0.5909 Remote Similarity NPD8278 Approved
0.5893 Remote Similarity NPD29 Approved
0.5893 Remote Similarity NPD28 Approved
0.5882 Remote Similarity NPD5777 Approved
0.5821 Remote Similarity NPD8277 Approved
0.5789 Remote Similarity NPD3186 Phase 1
0.5781 Remote Similarity NPD3197 Phase 1
0.5781 Remote Similarity NPD7909 Approved
0.5745 Remote Similarity NPD9447 Approved
0.5714 Remote Similarity NPD8989 Approved
0.569 Remote Similarity NPD3172 Approved
0.5682 Remote Similarity NPD62 Approved
0.5667 Remote Similarity NPD73 Approved
0.5616 Remote Similarity NPD4802 Phase 2
0.5616 Remote Similarity NPD4238 Approved
0.56 Remote Similarity NPD9450 Approved
0.56 Remote Similarity NPD77 Approved

Structure

External Identifiers

PubChem CID   12237820
ChEMBL   CHEMBL1269378
ZINC  

Physicochemical Properties

Molecular Weight:  198.16
ALogP:  -2.3594
MLogP:  2.56
XLogP:  4.451
# Rotatable Bonds:  8
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  14

Download Data

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Structure MOL file  
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Similar NPs/Drugs