Natural Product: NPC475691

Natural Product ID:  NPC475691
Common Name:   (3Ar,7Ar)-6-Oxo-2,3,3A,6,7,7A-Hexahydrobenzofuran-3A-Yl 2-Chlorobenzoate
IUPAC Name:   [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] 2-chlorobenzoate
Synonyms:  
Molecular Formula:   C15H13ClO4
Standard InCHIKey:  GGTQXJVPJDFJCR-HIFRSBDPSA-N
Standard InCHI:  InChI=1S/C15H13ClO4/c16-12-4-2-1-3-11(12)14(18)20-15-6-5-10(17)9-13(15)19-8-7-15/h1-6,13H,7-9H2/t13-,15+/m1/s1
Canonical SMILES:  O=C1C=C[C@]2([C@@H](C1)OCC2)OC(=O)c1ccccc1Cl
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
NPO33459 cornus controversa Species Cornaceae Eukaryota PMID[3236014]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus IC50 = 0.4 ug/ml 25819096
NPT2 Others Unspecified IC50 = 1 ug/ml 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 NPC475691 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
0.9576 High Similarity NPC475692
0.9576 High Similarity NPC474283
0.8966 High Similarity NPC474176
0.813 Intermediate Similarity NPC149691
0.7967 Intermediate Similarity NPC474363
0.7851 Intermediate Similarity NPC474364
0.775 Intermediate Similarity NPC269457
0.7731 Intermediate Similarity NPC301943
0.7731 Intermediate Similarity NPC474365
0.7705 Intermediate Similarity NPC83628
0.7705 Intermediate Similarity NPC265407
0.7667 Intermediate Similarity NPC324786
0.7661 Intermediate Similarity NPC474314
0.763 Intermediate Similarity NPC473247
0.7627 Intermediate Similarity NPC118343
0.7607 Intermediate Similarity NPC249912
0.7607 Intermediate Similarity NPC92754
0.7607 Intermediate Similarity NPC276775
0.76 Intermediate Similarity NPC161611
0.7583 Intermediate Similarity NPC89886
0.7563 Intermediate Similarity NPC42211
0.7542 Intermediate Similarity NPC78701
0.7542 Intermediate Similarity NPC225060
0.7542 Intermediate Similarity NPC35448
0.754 Intermediate Similarity NPC307651
0.754 Intermediate Similarity NPC308744
0.752 Intermediate Similarity NPC158282
0.75 Intermediate Similarity NPC190298
0.75 Intermediate Similarity NPC174099
0.7479 Intermediate Similarity NPC325497
0.7479 Intermediate Similarity NPC146351
0.7442 Intermediate Similarity NPC469574
0.744 Intermediate Similarity NPC474157
0.7438 Intermediate Similarity NPC234305
0.7436 Intermediate Similarity NPC130398
0.7422 Intermediate Similarity NPC100353
0.7419 Intermediate Similarity NPC469636
0.7417 Intermediate Similarity NPC70624
0.7398 Intermediate Similarity NPC30594
0.7398 Intermediate Similarity NPC119271
0.7398 Intermediate Similarity NPC37622
0.736 Intermediate Similarity NPC216122
0.7355 Intermediate Similarity NPC45613
0.7339 Intermediate Similarity NPC56493
0.7333 Intermediate Similarity NPC203925
0.7302 Intermediate Similarity NPC210089
0.7295 Intermediate Similarity NPC291426
0.7287 Intermediate Similarity NPC216387
0.728 Intermediate Similarity NPC17417
0.728 Intermediate Similarity NPC10251
0.7266 Intermediate Similarity NPC477411
0.7266 Intermediate Similarity NPC87069
0.7259 Intermediate Similarity NPC246166
0.7236 Intermediate Similarity NPC31786
0.7236 Intermediate Similarity NPC114594
0.7226 Intermediate Similarity NPC472707
0.7222 Intermediate Similarity NPC214067
0.7222 Intermediate Similarity NPC93084
0.7222 Intermediate Similarity NPC251854
0.7222 Intermediate Similarity NPC196246
0.7222 Intermediate Similarity NPC187566
0.7218 Intermediate Similarity NPC50872
0.7213 Intermediate Similarity NPC188895
0.7206 Intermediate Similarity NPC476599
0.7206 Intermediate Similarity NPC476033
0.72 Intermediate Similarity NPC277788
0.719 Intermediate Similarity NPC98911
0.719 Intermediate Similarity NPC472318
0.7188 Intermediate Similarity NPC128368
0.7188 Intermediate Similarity NPC272524
0.7185 Intermediate Similarity NPC472704
0.7177 Intermediate Similarity NPC209632
0.7165 Intermediate Similarity NPC305912
0.7165 Intermediate Similarity NPC1082
0.7165 Intermediate Similarity NPC243355
0.7165 Intermediate Similarity NPC260818
0.7165 Intermediate Similarity NPC476003
0.7163 Intermediate Similarity NPC153617
0.7154 Intermediate Similarity NPC60679
0.7154 Intermediate Similarity NPC226093
0.7153 Intermediate Similarity NPC183270
0.7153 Intermediate Similarity NPC477904
0.7143 Intermediate Similarity NPC40178
0.7143 Intermediate Similarity NPC11173
0.7132 Intermediate Similarity NPC172525
0.7132 Intermediate Similarity NPC125053
0.712 Intermediate Similarity NPC51174
0.7111 Intermediate Similarity NPC472703
0.7111 Intermediate Similarity NPC223351
0.7109 Intermediate Similarity NPC270699
0.7109 Intermediate Similarity NPC321852
0.7109 Intermediate Similarity NPC82899
0.7097 Intermediate Similarity NPC85977
0.708 Intermediate Similarity NPC79608
0.7077 Intermediate Similarity NPC474685
0.7077 Intermediate Similarity NPC210092
0.7071 Intermediate Similarity NPC60825
0.7071 Intermediate Similarity NPC291419
0.7063 Intermediate Similarity NPC52523
0.7063 Intermediate Similarity NPC217673
0.7063 Intermediate Similarity NPC20485
0.7063 Intermediate Similarity NPC47536
0.7059 Intermediate Similarity NPC261181
0.7045 Intermediate Similarity NPC217423
0.7042 Intermediate Similarity NPC324898
0.7042 Intermediate Similarity NPC134937
0.7042 Intermediate Similarity NPC298547
0.7031 Intermediate Similarity NPC167504
0.7029 Intermediate Similarity NPC472706
0.7025 Intermediate Similarity NPC325499
0.7025 Intermediate Similarity NPC270654
0.7015 Intermediate Similarity NPC233282
0.7015 Intermediate Similarity NPC473243
0.7014 Intermediate Similarity NPC86772
0.7013 Intermediate Similarity NPC473367
0.7009 Intermediate Similarity NPC173443
0.7008 Intermediate Similarity NPC99846
0.7008 Intermediate Similarity NPC85493
0.7008 Intermediate Similarity NPC269023
0.7 Intermediate Similarity NPC475508
0.7 Intermediate Similarity NPC153053
0.7 Intermediate Similarity NPC196075
0.7 Intermediate Similarity NPC237366
0.6993 Remote Similarity NPC279637
0.6993 Remote Similarity NPC149401
0.6993 Remote Similarity NPC79699
0.6992 Remote Similarity NPC94637
0.6986 Remote Similarity NPC77493
0.6984 Remote Similarity NPC475203
0.6984 Remote Similarity NPC472315
0.6984 Remote Similarity NPC474376
0.6984 Remote Similarity NPC472316
0.6977 Remote Similarity NPC212415
0.6977 Remote Similarity NPC79496
0.6966 Remote Similarity NPC325805
0.6966 Remote Similarity NPC272523
0.696 Remote Similarity NPC171831
0.696 Remote Similarity NPC242913
0.696 Remote Similarity NPC269644
0.696 Remote Similarity NPC280616
0.6947 Remote Similarity NPC469509
0.694 Remote Similarity NPC328459
0.694 Remote Similarity NPC90522
0.6934 Remote Similarity NPC471466
0.6929 Remote Similarity NPC475465
0.6929 Remote Similarity NPC472314
0.6923 Remote Similarity NPC473359
0.6923 Remote Similarity NPC88255
0.6923 Remote Similarity NPC474608
0.6923 Remote Similarity NPC136994
0.6917 Remote Similarity NPC45104
0.6913 Remote Similarity NPC471107
0.6913 Remote Similarity NPC471100
0.6912 Remote Similarity NPC26285
0.6906 Remote Similarity NPC114096
0.6906 Remote Similarity NPC51292
0.6901 Remote Similarity NPC472394
0.6897 Remote Similarity NPC318107
0.6897 Remote Similarity NPC205305
0.6897 Remote Similarity NPC327511
0.6894 Remote Similarity NPC210531
0.6894 Remote Similarity NPC188907
0.6894 Remote Similarity NPC471616
0.6892 Remote Similarity NPC82467
0.6891 Remote Similarity NPC119631
0.6889 Remote Similarity NPC72977
0.6889 Remote Similarity NPC230951
0.6879 Remote Similarity NPC147561
0.6879 Remote Similarity NPC42234
0.6879 Remote Similarity NPC272946
0.6875 Remote Similarity NPC475262
0.6875 Remote Similarity NPC195647
0.6875 Remote Similarity NPC290833
0.6875 Remote Similarity NPC281604
0.6875 Remote Similarity NPC17877
0.6875 Remote Similarity NPC66761
0.6875 Remote Similarity NPC265459
0.6875 Remote Similarity NPC472247
0.6875 Remote Similarity NPC291638
0.6875 Remote Similarity NPC472577
0.6871 Remote Similarity NPC473497
0.6871 Remote Similarity NPC242355
0.6867 Remote Similarity NPC477737
0.6857 Remote Similarity NPC148026
0.6855 Remote Similarity NPC473325
0.685 Remote Similarity NPC474111
0.685 Remote Similarity NPC136962
0.685 Remote Similarity NPC37115
0.685 Remote Similarity NPC329705
0.6849 Remote Similarity NPC53361
0.6849 Remote Similarity NPC121268
0.6846 Remote Similarity NPC185840
0.6842 Remote Similarity NPC128825
0.6838 Remote Similarity NPC89377
0.6835 Remote Similarity NPC236405
0.6835 Remote Similarity NPC4164
0.6833 Remote Similarity NPC77273
0.6828 Remote Similarity NPC285221
0.6828 Remote Similarity NPC472545
0.6828 Remote Similarity NPC472551

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475691 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
0.7638 Intermediate Similarity NPD694 Clinical (unspecified phase)
0.7627 Intermediate Similarity NPD1238 Approved
0.7581 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.731 Intermediate Similarity NPD3887 Approved
0.728 Intermediate Similarity NPD2182 Approved
0.7236 Intermediate Similarity NPD164 Approved
0.7234 Intermediate Similarity NPD1654 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD2353 Approved
0.7153 Intermediate Similarity NPD2355 Clinical (unspecified phase)
0.7077 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD1202 Approved
0.6977 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6959 Remote Similarity NPD2354 Approved
0.6953 Remote Similarity NPD2067 Discontinued
0.6908 Remote Similarity NPD957 Approved
0.6897 Remote Similarity NPD9259 Approved
0.6897 Remote Similarity NPD9257 Approved
0.6879 Remote Similarity NPD2598 Clinical (unspecified phase)
0.6867 Remote Similarity NPD1340 Discontinued
0.6842 Remote Similarity NPD9493 Approved
0.6838 Remote Similarity NPD1889 Phase 1
0.6803 Remote Similarity NPD7611 Approved
0.6774 Remote Similarity NPD958 Approved
0.6761 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6739 Remote Similarity NPD4878 Approved
0.6731 Remote Similarity NPD7029 Discontinued
0.6718 Remote Similarity NPD969 Suspended
0.6712 Remote Similarity NPD2567 Approved
0.6712 Remote Similarity NPD2569 Approved
0.6693 Remote Similarity NPD1237 Approved
0.669 Remote Similarity NPD6832 Phase 2
0.6688 Remote Similarity NPD7460 Discontinued
0.6667 Remote Similarity NPD6287 Discontinued
0.6667 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9258 Approved
0.6667 Remote Similarity NPD9256 Approved
0.6667 Remote Similarity NPD1019 Discontinued
0.6643 Remote Similarity NPD1888 Phase 1
0.6622 Remote Similarity NPD1501 Clinical (unspecified phase)
0.662 Remote Similarity NPD454 Approved
0.6619 Remote Similarity NPD9717 Approved
0.6618 Remote Similarity NPD9545 Approved
0.6617 Remote Similarity NPD1241 Discontinued
0.6614 Remote Similarity NPD9261 Approved
0.6596 Remote Similarity NPD1203 Approved
0.6575 Remote Similarity NPD1933 Approved
0.656 Remote Similarity NPD9495 Approved
0.6549 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6538 Remote Similarity NPD9532 Phase 3
0.6533 Remote Similarity NPD5958 Discontinued
0.6525 Remote Similarity NPD2199 Approved
0.6525 Remote Similarity NPD2198 Approved
0.6522 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6489 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6486 Remote Similarity NPD4978 Clinical (unspecified phase)
0.6483 Remote Similarity NPD2313 Discontinued
0.6483 Remote Similarity NPD3764 Approved
0.6463 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6463 Remote Similarity NPD447 Suspended
0.6452 Remote Similarity NPD9260 Approved
0.6442 Remote Similarity NPD2034 Discontinued
0.6424 Remote Similarity NPD4534 Discontinued
0.6417 Remote Similarity NPD1282 Approved
0.6412 Remote Similarity NPD1358 Approved
0.6412 Remote Similarity NPD9263 Approved
0.6412 Remote Similarity NPD9264 Approved
0.6412 Remote Similarity NPD9267 Approved
0.6395 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6392 Remote Similarity NPD1093 Approved
0.6392 Remote Similarity NPD1092 Approved
0.6387 Remote Similarity NPD1578 Phase 2
0.6387 Remote Similarity NPD5401 Approved
0.6378 Remote Similarity NPD7798 Approved
0.6364 Remote Similarity NPD74 Approved
0.6364 Remote Similarity NPD7236 Approved
0.6364 Remote Similarity NPD9266 Approved
0.6357 Remote Similarity NPD6647 Phase 2
0.6351 Remote Similarity NPD1184 Approved
0.6324 Remote Similarity NPD2629 Approved
0.6323 Remote Similarity NPD6799 Approved
0.6311 Remote Similarity NPD9249 Phase 1
0.6306 Remote Similarity NPD5403 Approved
0.6296 Remote Similarity NPD769 Approved
0.6294 Remote Similarity NPD5667 Approved
0.6291 Remote Similarity NPD1551 Phase 2
0.625 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6242 Remote Similarity NPD2863 Approved
0.6242 Remote Similarity NPD230 Phase 1
0.6242 Remote Similarity NPD4069 Clinical (unspecified phase)
0.6242 Remote Similarity NPD4067 Approved
0.6242 Remote Similarity NPD4066 Approved
0.6242 Remote Similarity NPD4068 Approved
0.6242 Remote Similarity NPD4065 Approved
0.6241 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6241 Remote Similarity NPD4879 Approved
0.6234 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6231 Remote Similarity NPD1930 Approved
0.6231 Remote Similarity NPD1929 Approved
0.6231 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6228 Remote Similarity NPD2403 Approved
0.6225 Remote Similarity NPD2799 Discontinued
0.6216 Remote Similarity NPD520 Approved
0.6207 Remote Similarity NPD5647 Approved
0.6207 Remote Similarity NPD6085 Phase 2
0.6207 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6204 Remote Similarity NPD9281 Approved
0.6203 Remote Similarity NPD920 Approved
0.6197 Remote Similarity NPD518 Clinical (unspecified phase)
0.619 Remote Similarity NPD7008 Discontinued
0.6188 Remote Similarity NPD4972 Discontinued
0.6187 Remote Similarity NPD2347 Approved
0.6178 Remote Similarity NPD642 Clinical (unspecified phase)
0.6174 Remote Similarity NPD4452 Approved
0.6174 Remote Similarity NPD4307 Phase 2
0.6174 Remote Similarity NPD4453 Approved
0.6164 Remote Similarity NPD7239 Suspended
0.6159 Remote Similarity NPD4198 Discontinued
0.6154 Remote Similarity NPD1932 Approved
0.6154 Remote Similarity NPD643 Clinical (unspecified phase)
0.6154 Remote Similarity NPD9490 Approved
0.6149 Remote Similarity NPD3274 Phase 2
0.6149 Remote Similarity NPD1163 Approved
0.6149 Remote Similarity NPD411 Approved
0.6148 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6144 Remote Similarity NPD2346 Discontinued
0.6144 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6142 Remote Similarity NPD1989 Approved
0.6138 Remote Similarity NPD552 Approved
0.6138 Remote Similarity NPD9567 Approved
0.6138 Remote Similarity NPD553 Approved
0.6135 Remote Similarity NPD2379 Clinical (unspecified phase)
0.6135 Remote Similarity NPD5402 Approved
0.6135 Remote Similarity NPD4874 Phase 2
0.6131 Remote Similarity NPD2988 Approved
0.6131 Remote Similarity NPD2991 Approved
0.6129 Remote Similarity NPD4628 Phase 3
0.6124 Remote Similarity NPD2066 Phase 3
0.6124 Remote Similarity NPD3097 Clinical (unspecified phase)
0.6118 Remote Similarity NPD3748 Approved
0.6118 Remote Similarity NPD5588 Approved
0.6115 Remote Similarity NPD405 Clinical (unspecified phase)
0.6111 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6104 Remote Similarity NPD1549 Phase 2
0.6096 Remote Similarity NPD2798 Approved
0.609 Remote Similarity NPD5166 Discontinued
0.609 Remote Similarity NPD3973 Approved
0.609 Remote Similarity NPD3134 Approved
0.6087 Remote Similarity NPD6599 Discontinued
0.6083 Remote Similarity NPD9491 Approved
0.6081 Remote Similarity NPD6039 Approved
0.6078 Remote Similarity NPD2796 Approved
0.6078 Remote Similarity NPD2935 Discontinued
0.6077 Remote Similarity NPD1616 Discontinued
0.6074 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6069 Remote Similarity NPD1876 Approved
0.6065 Remote Similarity NPD1243 Approved
0.6062 Remote Similarity NPD4911 Discontinued
0.6061 Remote Similarity NPD5909 Discontinued
0.6059 Remote Similarity NPD7799 Discontinued
0.6056 Remote Similarity NPD4593 Approved
0.6056 Remote Similarity NPD5306 Approved
0.6056 Remote Similarity NPD5305 Approved
0.6056 Remote Similarity NPD4594 Approved
0.6054 Remote Similarity NPD5204 Approved
0.6051 Remote Similarity NPD5058 Phase 3
0.6045 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6042 Remote Similarity NPD3972 Approved
0.6039 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6039 Remote Similarity NPD1471 Phase 3
0.6039 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6032 Remote Similarity NPD9251 Approved
0.6028 Remote Similarity NPD1894 Discontinued
0.6027 Remote Similarity NPD2626 Approved
0.6027 Remote Similarity NPD2160 Approved
0.6027 Remote Similarity NPD2159 Approved
0.6027 Remote Similarity NPD2627 Approved
0.6027 Remote Similarity NPD3267 Approved
0.6027 Remote Similarity NPD2625 Approved
0.6027 Remote Similarity NPD2628 Approved
0.6027 Remote Similarity NPD3266 Approved
0.6024 Remote Similarity NPD919 Approved
0.6015 Remote Similarity NPD5048 Discontinued
0.6015 Remote Similarity NPD9697 Approved
0.6014 Remote Similarity NPD6010 Discontinued
0.6014 Remote Similarity NPD4106 Approved
0.6014 Remote Similarity NPD4136 Approved
0.6014 Remote Similarity NPD4135 Approved
0.6014 Remote Similarity NPD2652 Approved
0.6014 Remote Similarity NPD2650 Approved
0.6013 Remote Similarity NPD1510 Phase 2
0.6013 Remote Similarity NPD4308 Phase 3
0.6012 Remote Similarity NPD6801 Discontinued
0.6 Remote Similarity NPD5170 Discontinued
0.6 Remote Similarity NPD7713 Phase 3
0.6 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6 Remote Similarity NPD6233 Phase 2
0.5987 Remote Similarity NPD6190 Approved
0.5987 Remote Similarity NPD3528 Clinical (unspecified phase)
0.5985 Remote Similarity NPD9508 Approved
0.5972 Remote Similarity NPD4806 Approved

Structure

External Identifiers

PubChem CID   44567075
ChEMBL   CHEMBL511707
ZINC  

Physicochemical Properties

Molecular Weight:  292.05
ALogP:  0.0195
MLogP:  2.56
XLogP:  2.315
# Rotatable Bonds:  4
Polar Surface Area:  52.6
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  20

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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