Natural Product: NPC95364

Natural Product ID:  NPC95364
Common Name:   (6Ar)-3,6A-Dimethyl-9-Octanoylfuro[2,3-H]Isochromene-6,8-Dione
IUPAC Name:   (6aR)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione
Synonyms:  
Molecular Formula:   C21H24O5
Standard InCHIKey:  YNVKQPJBOAUYIJ-NRFANRHFSA-N
Standard InCHI:  InChI=1S/C21H24O5/c1-4-5-6-7-8-9-16(22)18-19-15-12-25-13(2)10-14(15)11-17(23)21(19,3)26-20(18)24/h10-12H,4-9H2,1-3H3/t21-/m0/s1
Canonical SMILES:  CCCCCCCC(=O)C1=C2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)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
NPO33002 aspergillus deflectus cbs 109.55 Species Aspergillaceae Eukaryota PMID[20655237]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT397 Cell Line NCI-H460 Homo sapiens IC50 > 50000 nM 23806109
NPT458 Cell Line IGROV-1 Homo sapiens IC50 > 28000 nM 10785432
NPT2 Others Unspecified IC50 > 28000 nM 19733087
NPT762 Cell Line A-431 Homo sapiens IC50 > 28000 nM 16488146
NPT2 Others Unspecified IC50 > 100000 nM 26295595
NPT2 Others Unspecified IC50 > 50000 nM 17194835

  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 NPC95364 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 NPC142159
0.9765 High Similarity NPC193396
0.9765 High Similarity NPC166110
0.9765 High Similarity NPC32944
0.9651 High Similarity NPC248193
0.9286 High Similarity NPC281172
0.8953 High Similarity NPC291712
0.8681 High Similarity NPC143210
0.8587 High Similarity NPC12727
0.8542 High Similarity NPC271059
0.8542 High Similarity NPC25666
0.8526 High Similarity NPC469851
0.8462 Intermediate Similarity NPC32552
0.8387 Intermediate Similarity NPC31021
0.8387 Intermediate Similarity NPC471698
0.8182 Intermediate Similarity NPC469852
0.8152 Intermediate Similarity NPC224270
0.8144 Intermediate Similarity NPC471699
0.81 Intermediate Similarity NPC469853
0.7981 Intermediate Similarity NPC321496
0.7921 Intermediate Similarity NPC232969
0.7921 Intermediate Similarity NPC199107
0.7907 Intermediate Similarity NPC471225
0.7849 Intermediate Similarity NPC280833
0.7812 Intermediate Similarity NPC295347
0.7789 Intermediate Similarity NPC282644
0.7789 Intermediate Similarity NPC29798
0.7742 Intermediate Similarity NPC475902
0.7732 Intermediate Similarity NPC318082
0.7653 Intermediate Similarity NPC208094
0.7609 Intermediate Similarity NPC307112
0.7553 Intermediate Similarity NPC469653
0.7553 Intermediate Similarity NPC473658
0.7553 Intermediate Similarity NPC469628
0.7553 Intermediate Similarity NPC472302
0.7553 Intermediate Similarity NPC471047
0.7553 Intermediate Similarity NPC475906
0.7553 Intermediate Similarity NPC469631
0.7551 Intermediate Similarity NPC301596
0.7551 Intermediate Similarity NPC299396
0.7551 Intermediate Similarity NPC172998
0.7549 Intermediate Similarity NPC272528
0.7528 Intermediate Similarity NPC150646
0.7527 Intermediate Similarity NPC261721
0.7527 Intermediate Similarity NPC38576
0.7527 Intermediate Similarity NPC279859
0.7527 Intermediate Similarity NPC472009
0.75 Intermediate Similarity NPC327106
0.75 Intermediate Similarity NPC180290
0.75 Intermediate Similarity NPC316324
0.7474 Intermediate Similarity NPC307092
0.7473 Intermediate Similarity NPC471326
0.7473 Intermediate Similarity NPC221231
0.7473 Intermediate Similarity NPC475690
0.7471 Intermediate Similarity NPC329826
0.7471 Intermediate Similarity NPC469414
0.7449 Intermediate Similarity NPC273197
0.7449 Intermediate Similarity NPC234339
0.7447 Intermediate Similarity NPC476079
0.7447 Intermediate Similarity NPC113370
0.7447 Intermediate Similarity NPC472007
0.7447 Intermediate Similarity NPC103743
0.7431 Intermediate Similarity NPC243298
0.7429 Intermediate Similarity NPC23497
0.7423 Intermediate Similarity NPC476597
0.7423 Intermediate Similarity NPC476598
0.7423 Intermediate Similarity NPC1108
0.7419 Intermediate Similarity NPC189311
0.7416 Intermediate Similarity NPC471220
0.74 Intermediate Similarity NPC264378
0.74 Intermediate Similarity NPC35717
0.7396 Intermediate Similarity NPC253177
0.7396 Intermediate Similarity NPC469372
0.7396 Intermediate Similarity NPC212679
0.7396 Intermediate Similarity NPC469595
0.7396 Intermediate Similarity NPC220454
0.7396 Intermediate Similarity NPC280592
0.7396 Intermediate Similarity NPC213636
0.7391 Intermediate Similarity NPC193198
0.7391 Intermediate Similarity NPC288281
0.7381 Intermediate Similarity NPC134385
0.7368 Intermediate Similarity NPC472008
0.7368 Intermediate Similarity NPC241507
0.7368 Intermediate Similarity NPC26078
0.7347 Intermediate Similarity NPC476596
0.7347 Intermediate Similarity NPC38830
0.734 Intermediate Similarity NPC203795
0.7333 Intermediate Similarity NPC471299
0.7333 Intermediate Similarity NPC471740
0.7327 Intermediate Similarity NPC54705
0.732 Intermediate Similarity NPC45579
0.732 Intermediate Similarity NPC472705
0.732 Intermediate Similarity NPC296114
0.732 Intermediate Similarity NPC471329
0.7312 Intermediate Similarity NPC474359
0.7312 Intermediate Similarity NPC30486
0.73 Intermediate Similarity NPC239895
0.7297 Intermediate Similarity NPC245320
0.7294 Intermediate Similarity NPC232812
0.7292 Intermediate Similarity NPC51358
0.7292 Intermediate Similarity NPC284561
0.7283 Intermediate Similarity NPC268122
0.7282 Intermediate Similarity NPC473144
0.7282 Intermediate Similarity NPC297281
0.7273 Intermediate Similarity NPC209355
0.7263 Intermediate Similarity NPC125925
0.7263 Intermediate Similarity NPC471739
0.7241 Intermediate Similarity NPC287878
0.7234 Intermediate Similarity NPC67081
0.7234 Intermediate Similarity NPC130030
0.7234 Intermediate Similarity NPC471223
0.7232 Intermediate Similarity NPC473145
0.7232 Intermediate Similarity NPC476815
0.7232 Intermediate Similarity NPC31641
0.7222 Intermediate Similarity NPC315765
0.7222 Intermediate Similarity NPC128276
0.7209 Intermediate Similarity NPC64234
0.7209 Intermediate Similarity NPC37929
0.7204 Intermediate Similarity NPC16488
0.7204 Intermediate Similarity NPC475083
0.7204 Intermediate Similarity NPC118423
0.7204 Intermediate Similarity NPC222358
0.7191 Intermediate Similarity NPC123360
0.7191 Intermediate Similarity NPC27205
0.7184 Intermediate Similarity NPC189609
0.7184 Intermediate Similarity NPC197835
0.7184 Intermediate Similarity NPC140591
0.7184 Intermediate Similarity NPC291500
0.7184 Intermediate Similarity NPC303653
0.7174 Intermediate Similarity NPC471325
0.7174 Intermediate Similarity NPC286229
0.7174 Intermediate Similarity NPC282293
0.7174 Intermediate Similarity NPC42470
0.7172 Intermediate Similarity NPC469632
0.7172 Intermediate Similarity NPC470697
0.7172 Intermediate Similarity NPC477241
0.7159 Intermediate Similarity NPC476355
0.7158 Intermediate Similarity NPC168248
0.7158 Intermediate Similarity NPC315395
0.7158 Intermediate Similarity NPC316426
0.7158 Intermediate Similarity NPC234038
0.7158 Intermediate Similarity NPC220478
0.7157 Intermediate Similarity NPC474012
0.7157 Intermediate Similarity NPC469551
0.7157 Intermediate Similarity NPC476299
0.7156 Intermediate Similarity NPC326264
0.7143 Intermediate Similarity NPC178277
0.7143 Intermediate Similarity NPC473980
0.7143 Intermediate Similarity NPC473981
0.7143 Intermediate Similarity NPC20713
0.7129 Intermediate Similarity NPC471694
0.7129 Intermediate Similarity NPC134083
0.7129 Intermediate Similarity NPC53844
0.7128 Intermediate Similarity NPC470918
0.7128 Intermediate Similarity NPC60951
0.7126 Intermediate Similarity NPC133098
0.7113 Intermediate Similarity NPC5509
0.7111 Intermediate Similarity NPC187568
0.7111 Intermediate Similarity NPC283087
0.7111 Intermediate Similarity NPC57744
0.7111 Intermediate Similarity NPC41780
0.7111 Intermediate Similarity NPC473825
0.7111 Intermediate Similarity NPC68156
0.7103 Intermediate Similarity NPC137911
0.7103 Intermediate Similarity NPC228477
0.7103 Intermediate Similarity NPC38154
0.7097 Intermediate Similarity NPC173609
0.7097 Intermediate Similarity NPC85772
0.7093 Intermediate Similarity NPC470693
0.7087 Intermediate Similarity NPC244456
0.7087 Intermediate Similarity NPC224172
0.7087 Intermediate Similarity NPC168319
0.7087 Intermediate Similarity NPC472643
0.7087 Intermediate Similarity NPC194028
0.7087 Intermediate Similarity NPC469657
0.7083 Intermediate Similarity NPC181327
0.7083 Intermediate Similarity NPC266957
0.7083 Intermediate Similarity NPC478145
0.7083 Intermediate Similarity NPC471738
0.7075 Intermediate Similarity NPC266514
0.7071 Intermediate Similarity NPC165383
0.7071 Intermediate Similarity NPC271652
0.7064 Intermediate Similarity NPC66108
0.7054 Intermediate Similarity NPC315974
0.7053 Intermediate Similarity NPC470177
0.7041 Intermediate Similarity NPC8062
0.7041 Intermediate Similarity NPC51486
0.7041 Intermediate Similarity NPC475879
0.7041 Intermediate Similarity NPC166554
0.7041 Intermediate Similarity NPC471818
0.7041 Intermediate Similarity NPC265856
0.7041 Intermediate Similarity NPC316228
0.7041 Intermediate Similarity NPC51653
0.7041 Intermediate Similarity NPC131864
0.7037 Intermediate Similarity NPC89408
0.7033 Intermediate Similarity NPC299235
0.7033 Intermediate Similarity NPC475699
0.703 Intermediate Similarity NPC112654
0.7024 Intermediate Similarity NPC133904
0.7021 Intermediate Similarity NPC318468

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC95364 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
0.75 Intermediate Similarity NPD4756 Discovery
0.697 Remote Similarity NPD5693 Phase 1
0.6915 Remote Similarity NPD5209 Approved
0.6915 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6889 Remote Similarity NPD8039 Approved
0.6869 Remote Similarity NPD5692 Phase 3
0.6837 Remote Similarity NPD5737 Approved
0.6837 Remote Similarity NPD6672 Approved
0.68 Remote Similarity NPD6050 Approved
0.68 Remote Similarity NPD5694 Approved
0.6744 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6701 Remote Similarity NPD1694 Approved
0.6602 Remote Similarity NPD5695 Phase 3
0.66 Remote Similarity NPD6673 Approved
0.66 Remote Similarity NPD6904 Approved
0.66 Remote Similarity NPD6080 Approved
0.6577 Remote Similarity NPD2067 Discontinued
0.6552 Remote Similarity NPD3704 Approved
0.6476 Remote Similarity NPD6083 Phase 2
0.6476 Remote Similarity NPD6084 Phase 2
0.6442 Remote Similarity NPD5654 Approved
0.6437 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6415 Remote Similarity NPD5696 Approved
0.6408 Remote Similarity NPD5778 Approved
0.6408 Remote Similarity NPD5779 Approved
0.6379 Remote Similarity NPD7115 Discovery
0.6373 Remote Similarity NPD5785 Approved
0.6346 Remote Similarity NPD5282 Discontinued
0.6327 Remote Similarity NPD7154 Phase 3
0.6321 Remote Similarity NPD5959 Approved
0.6316 Remote Similarity NPD6053 Discontinued
0.63 Remote Similarity NPD7146 Approved
0.63 Remote Similarity NPD6409 Approved
0.63 Remote Similarity NPD7334 Approved
0.63 Remote Similarity NPD7521 Approved
0.63 Remote Similarity NPD5330 Approved
0.63 Remote Similarity NPD6684 Approved
0.63 Remote Similarity NPD6098 Approved
0.6275 Remote Similarity NPD6101 Approved
0.6275 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6275 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6263 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6216 Remote Similarity NPD6675 Approved
0.6216 Remote Similarity NPD7128 Approved
0.6216 Remote Similarity NPD5739 Approved
0.6216 Remote Similarity NPD6402 Approved
0.6214 Remote Similarity NPD46 Approved
0.6214 Remote Similarity NPD6698 Approved
0.6214 Remote Similarity NPD5207 Approved
0.6207 Remote Similarity NPD2664 Clinical (unspecified phase)
0.62 Remote Similarity NPD5363 Approved
0.62 Remote Similarity NPD1696 Phase 3
0.6186 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6176 Remote Similarity NPD6903 Approved
0.6176 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6161 Remote Similarity NPD5697 Approved
0.6161 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6161 Remote Similarity NPD5701 Approved
0.6154 Remote Similarity NPD6411 Approved
0.6132 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6122 Remote Similarity NPD5369 Approved
0.6111 Remote Similarity NPD4225 Approved
0.6106 Remote Similarity NPD6011 Approved
0.6106 Remote Similarity NPD6881 Approved
0.6106 Remote Similarity NPD6899 Approved
0.6106 Remote Similarity NPD7320 Approved
0.6095 Remote Similarity NPD6399 Phase 3
0.6078 Remote Similarity NPD3573 Approved
0.6061 Remote Similarity NPD4270 Approved
0.6061 Remote Similarity NPD4269 Approved
0.6053 Remote Similarity NPD6372 Approved
0.6053 Remote Similarity NPD6013 Approved
0.6053 Remote Similarity NPD6373 Approved
0.6053 Remote Similarity NPD6014 Approved
0.6053 Remote Similarity NPD6012 Approved
0.604 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6038 Remote Similarity NPD7900 Approved
0.6038 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6038 Remote Similarity NPD7748 Approved
0.6033 Remote Similarity NPD8513 Phase 3
0.602 Remote Similarity NPD4695 Discontinued
0.602 Remote Similarity NPD4252 Approved
0.6019 Remote Similarity NPD5208 Approved
0.6017 Remote Similarity NPD690 Clinical (unspecified phase)
0.6 Remote Similarity NPD7102 Approved
0.6 Remote Similarity NPD7331 Phase 2
0.6 Remote Similarity NPD7290 Approved
0.6 Remote Similarity NPD7983 Approved
0.6 Remote Similarity NPD8779 Phase 3
0.6 Remote Similarity NPD5284 Approved
0.6 Remote Similarity NPD6883 Approved
0.6 Remote Similarity NPD5281 Approved
0.5981 Remote Similarity NPD6356 Clinical (unspecified phase)
0.598 Remote Similarity NPD5786 Approved
0.598 Remote Similarity NPD5280 Approved
0.598 Remote Similarity NPD4694 Approved
0.598 Remote Similarity NPD5279 Phase 3
0.5963 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5963 Remote Similarity NPD7638 Approved
0.5962 Remote Similarity NPD4753 Phase 2
0.5955 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5948 Remote Similarity NPD6847 Approved
0.5948 Remote Similarity NPD8130 Phase 1
0.5948 Remote Similarity NPD6649 Approved
0.5948 Remote Similarity NPD6869 Approved
0.5948 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5948 Remote Similarity NPD6650 Approved
0.5948 Remote Similarity NPD6617 Approved
0.5929 Remote Similarity NPD6008 Approved
0.5926 Remote Similarity NPD7839 Suspended
0.5909 Remote Similarity NPD7639 Approved
0.5909 Remote Similarity NPD7640 Approved
0.5902 Remote Similarity NPD8516 Approved
0.5902 Remote Similarity NPD8517 Approved
0.5902 Remote Similarity NPD8515 Approved
0.59 Remote Similarity NPD4800 Clinical (unspecified phase)
0.5897 Remote Similarity NPD6882 Approved
0.5897 Remote Similarity NPD8297 Approved
0.5877 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5872 Remote Similarity NPD7902 Approved
0.5862 Remote Similarity NPD6371 Approved
0.5849 Remote Similarity NPD7637 Suspended
0.5849 Remote Similarity NPD7515 Phase 2
0.5842 Remote Similarity NPD5362 Discontinued
0.5842 Remote Similarity NPD6110 Phase 1
0.5841 Remote Similarity NPD5909 Discontinued
0.582 Remote Similarity NPD6319 Approved
0.5812 Remote Similarity NPD8413 Clinical (unspecified phase)
0.581 Remote Similarity NPD6051 Approved
0.581 Remote Similarity NPD1695 Approved
0.5784 Remote Similarity NPD3668 Phase 3
0.5784 Remote Similarity NPD4197 Approved
0.5776 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5755 Remote Similarity NPD7838 Discovery
0.575 Remote Similarity NPD6274 Approved
0.5743 Remote Similarity NPD3667 Approved
0.5741 Remote Similarity NPD6001 Approved
0.5739 Remote Similarity NPD6614 Approved
0.5736 Remote Similarity NPD7260 Phase 2
0.5728 Remote Similarity NPD5329 Approved
0.5727 Remote Similarity NPD4755 Approved
0.5726 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5702 Remote Similarity NPD6317 Approved
0.5701 Remote Similarity NPD4810 Clinical (unspecified phase)
0.57 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5691 Remote Similarity NPD7299 Clinical (unspecified phase)
0.569 Remote Similarity NPD6686 Approved
0.5688 Remote Similarity NPD5210 Approved
0.5688 Remote Similarity NPD4629 Approved
0.5673 Remote Similarity NPD4519 Discontinued
0.5673 Remote Similarity NPD4249 Approved
0.5673 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5673 Remote Similarity NPD6422 Discontinued
0.5673 Remote Similarity NPD4623 Approved
0.5673 Remote Similarity NPD3618 Phase 1
0.5673 Remote Similarity NPD5690 Phase 2
0.5669 Remote Similarity NPD8074 Phase 3
0.5664 Remote Similarity NPD5211 Phase 2
0.566 Remote Similarity NPD5370 Suspended
0.5657 Remote Similarity NPD3617 Approved
0.5657 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5656 Remote Similarity NPD6314 Approved
0.5656 Remote Similarity NPD6313 Approved
0.5656 Remote Similarity NPD6335 Approved
0.5636 Remote Similarity NPD5221 Approved
0.5636 Remote Similarity NPD5222 Approved
0.5636 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5636 Remote Similarity NPD4697 Phase 3
0.5635 Remote Similarity NPD7492 Approved
0.5631 Remote Similarity NPD4786 Approved
0.5631 Remote Similarity NPD3666 Approved
0.5631 Remote Similarity NPD3133 Approved
0.5631 Remote Similarity NPD3665 Phase 1
0.5625 Remote Similarity NPD5286 Approved
0.5625 Remote Similarity NPD4696 Approved
0.5625 Remote Similarity NPD6648 Approved
0.5625 Remote Similarity NPD5285 Approved
0.5625 Remote Similarity NPD4700 Approved
0.562 Remote Similarity NPD6868 Approved
0.5619 Remote Similarity NPD4250 Approved
0.5619 Remote Similarity NPD4251 Approved
0.561 Remote Similarity NPD7101 Approved
0.561 Remote Similarity NPD7100 Approved
0.56 Remote Similarity NPD2838 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   49864138
ChEMBL   CHEMBL1215466
ZINC  

Physicochemical Properties

Molecular Weight:  356.16
ALogP:  -1.5183
MLogP:  3.22
XLogP:  3.515
# Rotatable Bonds:  10
Polar Surface Area:  69.67
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  26

Download Data

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