Natural Product: NPC46151

Natural Product ID:  NPC46151
Common Name:   3A,4,7,7A-Tetrahydro-2-Benzofuran-1,3-Dione
IUPAC Name:   3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
Synonyms:  
Molecular Formula:   C8H8O3
Standard InCHIKey:  KMOUUZVZFBCRAM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2
Canonical SMILES:  O=C1OC(=O)C2C1CC=CC2
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
NPO7510 Ixora chinensis Species Rubiaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition = 24 % 10.1016/0960-894X(96)00166-7
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 13727.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 39 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61317.1 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 NPC46151 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
0.7778 Intermediate Similarity NPC18252
0.7692 Intermediate Similarity NPC199557
0.7368 Intermediate Similarity NPC216407
0.7368 Intermediate Similarity NPC170167
0.7333 Intermediate Similarity NPC165808
0.7193 Intermediate Similarity NPC244452
0.7193 Intermediate Similarity NPC48162
0.7167 Intermediate Similarity NPC141699
0.7167 Intermediate Similarity NPC252860
0.7042 Intermediate Similarity NPC41017
0.7018 Intermediate Similarity NPC289388
0.7 Intermediate Similarity NPC477984
0.6912 Remote Similarity NPC296522
0.6912 Remote Similarity NPC144511
0.6857 Remote Similarity NPC472956
0.6812 Remote Similarity NPC472955
0.678 Remote Similarity NPC151919
0.6769 Remote Similarity NPC474658
0.6727 Remote Similarity NPC114841
0.6721 Remote Similarity NPC67367
0.6716 Remote Similarity NPC304665
0.6716 Remote Similarity NPC126899
0.6716 Remote Similarity NPC154728
0.6714 Remote Similarity NPC129665
0.6667 Remote Similarity NPC34883
0.6667 Remote Similarity NPC329819
0.6622 Remote Similarity NPC35574
0.6618 Remote Similarity NPC194871
0.6618 Remote Similarity NPC21998
0.6615 Remote Similarity NPC174560
0.6615 Remote Similarity NPC125312
0.661 Remote Similarity NPC148056
0.6575 Remote Similarity NPC266159
0.6575 Remote Similarity NPC472967
0.6567 Remote Similarity NPC470688
0.6552 Remote Similarity NPC163345
0.6528 Remote Similarity NPC15499
0.6528 Remote Similarity NPC117746
0.6528 Remote Similarity NPC472966
0.6528 Remote Similarity NPC259599
0.6528 Remote Similarity NPC294434
0.6522 Remote Similarity NPC470256
0.6515 Remote Similarity NPC322457
0.6494 Remote Similarity NPC186276
0.6486 Remote Similarity NPC41780
0.6486 Remote Similarity NPC187568
0.6479 Remote Similarity NPC163003
0.6462 Remote Similarity NPC19241
0.6447 Remote Similarity NPC195424
0.6441 Remote Similarity NPC27264
0.6438 Remote Similarity NPC68624
0.6438 Remote Similarity NPC324762
0.6429 Remote Similarity NPC476059
0.6429 Remote Similarity NPC473603
0.6418 Remote Similarity NPC469723
0.6393 Remote Similarity NPC71761
0.6389 Remote Similarity NPC269206
0.6389 Remote Similarity NPC58956
0.6389 Remote Similarity NPC295633
0.6379 Remote Similarity NPC207292
0.6379 Remote Similarity NPC91495
0.6379 Remote Similarity NPC91962
0.6377 Remote Similarity NPC60120
0.6377 Remote Similarity NPC469868
0.6364 Remote Similarity NPC475665
0.6364 Remote Similarity NPC275507
0.6351 Remote Similarity NPC472959
0.6329 Remote Similarity NPC32676
0.6316 Remote Similarity NPC117572
0.6301 Remote Similarity NPC140287
0.6301 Remote Similarity NPC476355
0.6301 Remote Similarity NPC166797
0.6301 Remote Similarity NPC55527
0.6286 Remote Similarity NPC476614
0.6271 Remote Similarity NPC149821
0.6271 Remote Similarity NPC234597
0.6271 Remote Similarity NPC5413
0.6271 Remote Similarity NPC15912
0.6267 Remote Similarity NPC15975
0.6267 Remote Similarity NPC474760
0.6267 Remote Similarity NPC195785
0.6267 Remote Similarity NPC57744
0.625 Remote Similarity NPC147921
0.625 Remote Similarity NPC257618
0.6232 Remote Similarity NPC166791
0.6232 Remote Similarity NPC100719
0.6232 Remote Similarity NPC477982
0.6232 Remote Similarity NPC322035
0.622 Remote Similarity NPC150063
0.622 Remote Similarity NPC119740
0.6216 Remote Similarity NPC193351
0.6216 Remote Similarity NPC138408
0.6216 Remote Similarity NPC155587
0.6216 Remote Similarity NPC226669
0.6203 Remote Similarity NPC470948
0.6203 Remote Similarity NPC22611
0.6197 Remote Similarity NPC265574
0.6197 Remote Similarity NPC88877
0.6197 Remote Similarity NPC476591
0.619 Remote Similarity NPC10316
0.619 Remote Similarity NPC128061
0.619 Remote Similarity NPC200845
0.619 Remote Similarity NPC223677
0.619 Remote Similarity NPC28779
0.6184 Remote Similarity NPC469495
0.6184 Remote Similarity NPC11796
0.6184 Remote Similarity NPC128276
0.6184 Remote Similarity NPC475699
0.6184 Remote Similarity NPC218817
0.6184 Remote Similarity NPC267231
0.6176 Remote Similarity NPC234767
0.6173 Remote Similarity NPC278283
0.6173 Remote Similarity NPC478112
0.6167 Remote Similarity NPC58970
0.6167 Remote Similarity NPC176819
0.6167 Remote Similarity NPC59051
0.6167 Remote Similarity NPC32351
0.6167 Remote Similarity NPC224227
0.6167 Remote Similarity NPC163984
0.6164 Remote Similarity NPC135703
0.6164 Remote Similarity NPC321017
0.6164 Remote Similarity NPC470237
0.6154 Remote Similarity NPC311852
0.6154 Remote Similarity NPC42470
0.6133 Remote Similarity NPC12740
0.6133 Remote Similarity NPC235906
0.6133 Remote Similarity NPC473223
0.6133 Remote Similarity NPC110461
0.6133 Remote Similarity NPC123360
0.6129 Remote Similarity NPC309606
0.6129 Remote Similarity NPC39633
0.6129 Remote Similarity NPC268564
0.6129 Remote Similarity NPC139545
0.6125 Remote Similarity NPC139566
0.6125 Remote Similarity NPC295799
0.6125 Remote Similarity NPC100391
0.6125 Remote Similarity NPC163615
0.6125 Remote Similarity NPC38569
0.6119 Remote Similarity NPC269737
0.6111 Remote Similarity NPC472017
0.6111 Remote Similarity NPC67183
0.6104 Remote Similarity NPC182550
0.6104 Remote Similarity NPC264227
0.6104 Remote Similarity NPC473980
0.6104 Remote Similarity NPC63649
0.6104 Remote Similarity NPC475210
0.6104 Remote Similarity NPC473981
0.6104 Remote Similarity NPC178277
0.6104 Remote Similarity NPC89128
0.6104 Remote Similarity NPC472965
0.6104 Remote Similarity NPC209995
0.6094 Remote Similarity NPC327388
0.6087 Remote Similarity NPC220766
0.6081 Remote Similarity NPC283908
0.6081 Remote Similarity NPC103958
0.6081 Remote Similarity NPC474758
0.6081 Remote Similarity NPC251970
0.6081 Remote Similarity NPC183503
0.6081 Remote Similarity NPC306928
0.6081 Remote Similarity NPC241854
0.6081 Remote Similarity NPC476046
0.6081 Remote Similarity NPC161923
0.6076 Remote Similarity NPC240302
0.6076 Remote Similarity NPC178676
0.6071 Remote Similarity NPC187922
0.6066 Remote Similarity NPC28205
0.6066 Remote Similarity NPC262968
0.6061 Remote Similarity NPC133600
0.6056 Remote Similarity NPC273508
0.6056 Remote Similarity NPC209327
0.6053 Remote Similarity NPC65603
0.6053 Remote Similarity NPC122264
0.6053 Remote Similarity NPC470240
0.6053 Remote Similarity NPC116177
0.6053 Remote Similarity NPC97516
0.6053 Remote Similarity NPC107668
0.6053 Remote Similarity NPC171204
0.6053 Remote Similarity NPC53581
0.6053 Remote Similarity NPC320630
0.6053 Remote Similarity NPC473825
0.6053 Remote Similarity NPC476794
0.6053 Remote Similarity NPC474278
0.6053 Remote Similarity NPC141789
0.6053 Remote Similarity NPC103987
0.6053 Remote Similarity NPC7563
0.6053 Remote Similarity NPC476028
0.6049 Remote Similarity NPC177932
0.6049 Remote Similarity NPC125290
0.6049 Remote Similarity NPC155873
0.6049 Remote Similarity NPC52628
0.6049 Remote Similarity NPC470223
0.6034 Remote Similarity NPC282440
0.6034 Remote Similarity NPC166788
0.6032 Remote Similarity NPC202850
0.6032 Remote Similarity NPC63396
0.6029 Remote Similarity NPC155849
0.6027 Remote Similarity NPC160817
0.6027 Remote Similarity NPC319163
0.6027 Remote Similarity NPC67076
0.6026 Remote Similarity NPC276356

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC46151 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
0.6667 Remote Similarity NPD5343 Approved
0.6607 Remote Similarity NPD3174 Discontinued
0.6316 Remote Similarity NPD4222 Approved
0.6271 Remote Similarity NPD3173 Approved
0.614 Remote Similarity NPD6097 Approved
0.614 Remote Similarity NPD6096 Approved
0.6066 Remote Similarity NPD29 Approved
0.6066 Remote Similarity NPD28 Approved
0.6049 Remote Similarity NPD1694 Approved
0.6034 Remote Similarity NPD39 Approved
0.6032 Remote Similarity NPD9298 Approved
0.6 Remote Similarity NPD8039 Approved
0.5882 Remote Similarity NPD5207 Approved
0.5873 Remote Similarity NPD3172 Approved
0.5823 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5806 Remote Similarity NPD6927 Phase 3
0.5781 Remote Similarity NPD4266 Approved
0.5781 Remote Similarity NPD3196 Approved
0.5781 Remote Similarity NPD3195 Phase 2
0.5781 Remote Similarity NPD3194 Approved
0.575 Remote Similarity NPD5369 Approved
0.5714 Remote Similarity NPD5325 Clinical (unspecified phase)
0.569 Remote Similarity NPD5326 Phase 3
0.5679 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5679 Remote Similarity NPD6435 Approved
0.5679 Remote Similarity NPD5209 Approved
0.5672 Remote Similarity NPD287 Approved
0.566 Remote Similarity NPD9447 Approved
0.5625 Remote Similarity NPD4252 Approved

Structure

External Identifiers

PubChem CID   6810
ChEMBL   CHEMBL8001
ZINC  

Physicochemical Properties

Molecular Weight:  152.05
ALogP:  0.0886
MLogP:  2.01
XLogP:  0.429
# Rotatable Bonds:  0
Polar Surface Area:  43.37
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  2
# 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