Natural Product: NPC68044

Natural Product ID:  NPC68044
Common Name:   (3S)-8-Methoxy-3,5-Dimethyl-3,4-Dihydroisochromen-6-One
IUPAC Name:   (3S)-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-6-one
Synonyms:  
Molecular Formula:   C12H14O3
Standard InCHIKey:  OUKVSYNLCDYHEH-ZETCQYMHSA-N
Standard InCHI:  InChI=1S/C12H14O3/c1-7-4-9-8(2)11(13)5-12(14-3)10(9)6-15-7/h5-7H,4H2,1-3H3/t7-/m0/s1
Canonical SMILES:  COC1=CC(=O)C(=C2C1=CO[C@H](C2)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
NPO28107 Penicillium expansum Species Aspergillaceae Eukaryota PMID[15270557]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT952 Organism Lasiodiplodia theobromae Lasiodiplodia theobromae Inhibition = 69 % 21546135

  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 NPC68044 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
0.9032 High Similarity NPC469446
0.7571 Intermediate Similarity NPC133098
0.7538 Intermediate Similarity NPC15193
0.7419 Intermediate Similarity NPC25038
0.7313 Intermediate Similarity NPC477456
0.7313 Intermediate Similarity NPC477457
0.7246 Intermediate Similarity NPC298249
0.7246 Intermediate Similarity NPC251429
0.72 Intermediate Similarity NPC264391
0.7143 Intermediate Similarity NPC238223
0.7121 Intermediate Similarity NPC429928
0.7 Intermediate Similarity NPC132286
0.697 Remote Similarity NPC133600
0.6957 Remote Similarity NPC182794
0.6901 Remote Similarity NPC477117
0.6835 Remote Similarity NPC123908
0.6835 Remote Similarity NPC10080
0.6825 Remote Similarity NPC474805
0.6818 Remote Similarity NPC139056
0.6769 Remote Similarity NPC86948
0.6719 Remote Similarity NPC129710
0.6719 Remote Similarity NPC317796
0.6716 Remote Similarity NPC473494
0.6714 Remote Similarity NPC471556
0.6714 Remote Similarity NPC476589
0.662 Remote Similarity NPC315115
0.6618 Remote Similarity NPC309408
0.6613 Remote Similarity NPC220191
0.6588 Remote Similarity NPC327253
0.6588 Remote Similarity NPC274075
0.6528 Remote Similarity NPC203335
0.6515 Remote Similarity NPC221763
0.6515 Remote Similarity NPC150717
0.6508 Remote Similarity NPC22329
0.6506 Remote Similarity NPC47220
0.6506 Remote Similarity NPC186332
0.6494 Remote Similarity NPC271986
0.6486 Remote Similarity NPC315285
0.6479 Remote Similarity NPC471565
0.6479 Remote Similarity NPC131174
0.6479 Remote Similarity NPC7940
0.6479 Remote Similarity NPC471566
0.6471 Remote Similarity NPC159650
0.6471 Remote Similarity NPC203233
0.6471 Remote Similarity NPC22897
0.6438 Remote Similarity NPC474823
0.6438 Remote Similarity NPC287705
0.6438 Remote Similarity NPC313444
0.6437 Remote Similarity NPC320552
0.6429 Remote Similarity NPC57463
0.6429 Remote Similarity NPC2328
0.6429 Remote Similarity NPC151728
0.6418 Remote Similarity NPC224103
0.6418 Remote Similarity NPC299369
0.6418 Remote Similarity NPC200831
0.641 Remote Similarity NPC471225
0.641 Remote Similarity NPC475711
0.641 Remote Similarity NPC315394
0.641 Remote Similarity NPC473825
0.6406 Remote Similarity NPC191643
0.6389 Remote Similarity NPC37382
0.6389 Remote Similarity NPC470033
0.6386 Remote Similarity NPC471223
0.6386 Remote Similarity NPC67081
0.6377 Remote Similarity NPC79756
0.6364 Remote Similarity NPC173157
0.6364 Remote Similarity NPC315552
0.6351 Remote Similarity NPC475004
0.6341 Remote Similarity NPC288281
0.6338 Remote Similarity NPC474400
0.6338 Remote Similarity NPC34622
0.6324 Remote Similarity NPC23418
0.6316 Remote Similarity NPC316851
0.6286 Remote Similarity NPC151648
0.6267 Remote Similarity NPC315597
0.6267 Remote Similarity NPC476012
0.6267 Remote Similarity NPC59558
0.6267 Remote Similarity NPC316029
0.6265 Remote Similarity NPC469884
0.625 Remote Similarity NPC271632
0.625 Remote Similarity NPC291260
0.625 Remote Similarity NPC98897
0.6232 Remote Similarity NPC286189
0.6216 Remote Similarity NPC79220
0.6216 Remote Similarity NPC280374
0.6212 Remote Similarity NPC478120
0.6212 Remote Similarity NPC218486
0.6197 Remote Similarity NPC473737
0.6197 Remote Similarity NPC179087
0.6197 Remote Similarity NPC44343
0.6197 Remote Similarity NPC132243
0.6197 Remote Similarity NPC210303
0.619 Remote Similarity NPC234084
0.619 Remote Similarity NPC242233
0.619 Remote Similarity NPC281172
0.6184 Remote Similarity NPC475762
0.6184 Remote Similarity NPC178575
0.6173 Remote Similarity NPC162741
0.6173 Remote Similarity NPC91332
0.6164 Remote Similarity NPC248125
0.6164 Remote Similarity NPC16119
0.6154 Remote Similarity NPC137396
0.6145 Remote Similarity NPC475083
0.6143 Remote Similarity NPC252851
0.6143 Remote Similarity NPC26223
0.6143 Remote Similarity NPC226872
0.6143 Remote Similarity NPC158368
0.6143 Remote Similarity NPC154908
0.6136 Remote Similarity NPC327760
0.6136 Remote Similarity NPC6099
0.6136 Remote Similarity NPC303230
0.6136 Remote Similarity NPC114345
0.6133 Remote Similarity NPC473277
0.6133 Remote Similarity NPC94488
0.6118 Remote Similarity NPC291712
0.6111 Remote Similarity NPC475618
0.6104 Remote Similarity NPC327383
0.6104 Remote Similarity NPC329914
0.6104 Remote Similarity NPC185186
0.6092 Remote Similarity NPC142159
0.6092 Remote Similarity NPC210216
0.6092 Remote Similarity NPC95364
0.6087 Remote Similarity NPC320421
0.6081 Remote Similarity NPC474619
0.6081 Remote Similarity NPC243272
0.6071 Remote Similarity NPC474251
0.6061 Remote Similarity NPC168521
0.6053 Remote Similarity NPC476037
0.6047 Remote Similarity NPC74139
0.6027 Remote Similarity NPC220766
0.6027 Remote Similarity NPC133904
0.6026 Remote Similarity NPC474545
0.6 Remote Similarity NPC316324
0.6 Remote Similarity NPC134385
0.6 Remote Similarity NPC146376
0.6 Remote Similarity NPC473536
0.6 Remote Similarity NPC125578
0.6 Remote Similarity NPC470256
0.6 Remote Similarity NPC263382
0.6 Remote Similarity NPC307112
0.6 Remote Similarity NPC54996
0.6 Remote Similarity NPC283087
0.6 Remote Similarity NPC68156
0.6 Remote Similarity NPC470124
0.5977 Remote Similarity NPC473151
0.5976 Remote Similarity NPC474510
0.5976 Remote Similarity NPC268827
0.5974 Remote Similarity NPC181587
0.5974 Remote Similarity NPC162571
0.5974 Remote Similarity NPC112983
0.5972 Remote Similarity NPC217940
0.5972 Remote Similarity NPC474774
0.5972 Remote Similarity NPC474658
0.5968 Remote Similarity NPC191337
0.5955 Remote Similarity NPC166110
0.5955 Remote Similarity NPC32944
0.5955 Remote Similarity NPC32552
0.5955 Remote Similarity NPC193396
0.5949 Remote Similarity NPC478192
0.5949 Remote Similarity NPC210258
0.5949 Remote Similarity NPC469414
0.5949 Remote Similarity NPC147621
0.5949 Remote Similarity NPC478195
0.5949 Remote Similarity NPC206507
0.5949 Remote Similarity NPC478193
0.5949 Remote Similarity NPC478191
0.5949 Remote Similarity NPC329826
0.5949 Remote Similarity NPC478194
0.5949 Remote Similarity NPC478196
0.5949 Remote Similarity NPC285840
0.5949 Remote Similarity NPC327041
0.5946 Remote Similarity NPC191233
0.5946 Remote Similarity NPC472072
0.5942 Remote Similarity NPC268185
0.5942 Remote Similarity NPC474825
0.5932 Remote Similarity NPC111474
0.5921 Remote Similarity NPC151481
0.5921 Remote Similarity NPC232812
0.5921 Remote Similarity NPC470693
0.5921 Remote Similarity NPC262673
0.5921 Remote Similarity NPC494
0.5915 Remote Similarity NPC19241
0.5915 Remote Similarity NPC130953
0.5904 Remote Similarity NPC471552
0.5904 Remote Similarity NPC312419
0.5904 Remote Similarity NPC473339
0.5897 Remote Similarity NPC329890
0.5897 Remote Similarity NPC146583
0.589 Remote Similarity NPC148233
0.589 Remote Similarity NPC53136
0.589 Remote Similarity NPC173409
0.589 Remote Similarity NPC25747
0.589 Remote Similarity NPC308457
0.5889 Remote Similarity NPC159092
0.5889 Remote Similarity NPC282644
0.5889 Remote Similarity NPC248193
0.5889 Remote Similarity NPC29798
0.5882 Remote Similarity NPC163615
0.5882 Remote Similarity NPC38569
0.5882 Remote Similarity NPC478117

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC68044 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
0.6418 Remote Similarity NPD8779 Phase 3
0.6164 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6 Remote Similarity NPD4756 Discovery
0.5952 Remote Similarity NPD6110 Phase 1
0.5946 Remote Similarity NPD3704 Approved
0.5811 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5753 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5738 Remote Similarity NPD9091 Suspended
0.5738 Remote Similarity NPD9297 Discontinued

Structure

External Identifiers

PubChem CID   11333211
ChEMBL   CHEMBL467721
ZINC  

Physicochemical Properties

Molecular Weight:  206.09
ALogP:  -0.0223
MLogP:  2.45
XLogP:  1.257
# Rotatable Bonds:  4
Polar Surface Area:  35.53
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  15

Download Data

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