Natural Product: NPC88326

Natural Product ID:  NPC88326
Common Name:   Tubocapsanolide A
IUPAC Name:  
Synonyms:   tubocapsanolide A
Molecular Formula:   C28H36O6
Standard InCHIKey:  RQGXOMVMGPVOQK-KAUDDYPASA-N
Standard InCHI:  InChI=1S/C28H36O6/c1-13-10-19(32-24(31)14(13)2)15(3)27-23(33-27)12-18-16-11-22-28(34-22)21(30)7-6-20(29)26(28,5)17(16)8-9-25(18,27)4/h6-7,15-19,21-23,30H,8-12H2,1-5H3/t15-,16-,17+,18+,19-,21+,22-,23-,25+,26+,27-,28-/m1/s1
Canonical SMILES:  CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1C[C@@H]1[C@]3([C@]2(C)C(=O)C=C[C@@H]3O)O1)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
NPO28641 Tubocapsicum anomalum Species Solanaceae Eukaryota stems, roots, and leaves Da-Han Mountain, Kaohsiung, Taiwan 2004-OCT PMID[17417907]
NPO28641 Tubocapsicum anomalum Species Solanaceae Eukaryota PMID[17417907]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell Line HepG2 Homo sapiens IC50 = 0.86 ug/ml 17417907
NPT83 Cell Line MCF7 Homo sapiens IC50 = 1.47 ug/ml 17417907
NPT81 Cell Line A549 Homo sapiens IC50 = 0.47 ug/ml 17417907
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 0.22 ug/ml 17417907
NPT171 Cell Line MRC5 Homo sapiens IC50 = 0.73 ug/ml 17417907

  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 NPC88326 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 NPC153700
0.9825 High Similarity NPC8374
0.9821 High Similarity NPC474370
0.9732 High Similarity NPC264954
0.9643 High Similarity NPC709
0.9643 High Similarity NPC50774
0.9554 High Similarity NPC286528
0.9554 High Similarity NPC140055
0.9554 High Similarity NPC167606
0.9554 High Similarity NPC20302
0.9554 High Similarity NPC470492
0.9391 High Similarity NPC67569
0.9381 High Similarity NPC312824
0.9381 High Similarity NPC183580
0.9381 High Similarity NPC470493
0.931 High Similarity NPC23786
0.931 High Similarity NPC470265
0.9298 High Similarity NPC186525
0.9286 High Similarity NPC122056
0.9231 High Similarity NPC469789
0.9224 High Similarity NPC470878
0.9224 High Similarity NPC473256
0.9217 High Similarity NPC61520
0.9204 High Similarity NPC147912
0.9204 High Similarity NPC67259
0.913 High Similarity NPC329736
0.9076 High Similarity NPC293112
0.9052 High Similarity NPC473274
0.9027 High Similarity NPC191620
0.8992 High Similarity NPC8369
0.8992 High Similarity NPC81736
0.8992 High Similarity NPC470494
0.8992 High Similarity NPC3381
0.8992 High Similarity NPC172154
0.8957 High Similarity NPC64318
0.8957 High Similarity NPC270929
0.8908 High Similarity NPC11895
0.8898 High Similarity NPC46570
0.8889 High Similarity NPC473270
0.8879 High Similarity NPC243065
0.8852 High Similarity NPC473593
0.8824 High Similarity NPC107493
0.8824 High Similarity NPC170538
0.8824 High Similarity NPC269642
0.8772 High Similarity NPC474315
0.8772 High Similarity NPC470961
0.876 High Similarity NPC473635
0.8729 High Similarity NPC475041
0.871 High Similarity NPC231240
0.8707 High Similarity NPC284915
0.8696 High Similarity NPC476163
0.8689 High Similarity NPC287423
0.8689 High Similarity NPC473253
0.8684 High Similarity NPC29133
0.8678 High Similarity NPC469790
0.864 High Similarity NPC316915
0.8595 High Similarity NPC204812
0.8584 High Similarity NPC91034
0.8559 High Similarity NPC470959
0.8559 High Similarity NPC476965
0.8548 High Similarity NPC231529
0.8548 High Similarity NPC470880
0.8534 High Similarity NPC236217
0.8525 High Similarity NPC241456
0.8525 High Similarity NPC32868
0.8522 High Similarity NPC37116
0.85 High Similarity NPC154491
0.85 High Similarity NPC79579
0.85 High Similarity NPC268530
0.8492 Intermediate Similarity NPC469673
0.8487 Intermediate Similarity NPC257457
0.8487 Intermediate Similarity NPC153440
0.8487 Intermediate Similarity NPC311554
0.848 Intermediate Similarity NPC220757
0.848 Intermediate Similarity NPC196921
0.8475 Intermediate Similarity NPC190286
0.8443 Intermediate Similarity NPC473979
0.8435 Intermediate Similarity NPC475065
0.843 Intermediate Similarity NPC4021
0.843 Intermediate Similarity NPC159456
0.8425 Intermediate Similarity NPC476823
0.8421 Intermediate Similarity NPC329048
0.8421 Intermediate Similarity NPC330011
0.8417 Intermediate Similarity NPC5292
0.8417 Intermediate Similarity NPC476960
0.8417 Intermediate Similarity NPC473203
0.8417 Intermediate Similarity NPC475520
0.8413 Intermediate Similarity NPC34963
0.8403 Intermediate Similarity NPC471854
0.84 Intermediate Similarity NPC476966
0.84 Intermediate Similarity NPC35109
0.8387 Intermediate Similarity NPC470882
0.8387 Intermediate Similarity NPC156797
0.8387 Intermediate Similarity NPC473265
0.8376 Intermediate Similarity NPC69291
0.8348 Intermediate Similarity NPC472825
0.8348 Intermediate Similarity NPC318363
0.8348 Intermediate Similarity NPC475418
0.8348 Intermediate Similarity NPC473482
0.8347 Intermediate Similarity NPC251226
0.8347 Intermediate Similarity NPC476961
0.8347 Intermediate Similarity NPC474585
0.8346 Intermediate Similarity NPC58029
0.8333 Intermediate Similarity NPC279478
0.8333 Intermediate Similarity NPC241935
0.832 Intermediate Similarity NPC473620
0.8319 Intermediate Similarity NPC470075
0.8319 Intermediate Similarity NPC176840
0.8306 Intermediate Similarity NPC159499
0.8305 Intermediate Similarity NPC250109
0.8305 Intermediate Similarity NPC317210
0.8293 Intermediate Similarity NPC120724
0.8293 Intermediate Similarity NPC6193
0.8291 Intermediate Similarity NPC470960
0.8276 Intermediate Similarity NPC5475
0.8276 Intermediate Similarity NPC472216
0.8276 Intermediate Similarity NPC173905
0.8276 Intermediate Similarity NPC475941
0.8276 Intermediate Similarity NPC474901
0.8276 Intermediate Similarity NPC284828
0.8264 Intermediate Similarity NPC42673
0.8264 Intermediate Similarity NPC270850
0.8264 Intermediate Similarity NPC305260
0.8261 Intermediate Similarity NPC473284
0.8261 Intermediate Similarity NPC144459
0.8254 Intermediate Similarity NPC471407
0.825 Intermediate Similarity NPC239273
0.825 Intermediate Similarity NPC185287
0.825 Intermediate Similarity NPC55296
0.825 Intermediate Similarity NPC469684
0.825 Intermediate Similarity NPC58662
0.824 Intermediate Similarity NPC305496
0.822 Intermediate Similarity NPC475970
0.822 Intermediate Similarity NPC100267
0.822 Intermediate Similarity NPC269530
0.822 Intermediate Similarity NPC475524
0.8205 Intermediate Similarity NPC473627
0.8197 Intermediate Similarity NPC476962
0.819 Intermediate Similarity NPC220155
0.8189 Intermediate Similarity NPC173347
0.8182 Intermediate Similarity NPC475372
0.8182 Intermediate Similarity NPC473720
0.8175 Intermediate Similarity NPC311534
0.8167 Intermediate Similarity NPC148458
0.816 Intermediate Similarity NPC15095
0.816 Intermediate Similarity NPC120994
0.816 Intermediate Similarity NPC203702
0.8158 Intermediate Similarity NPC475050
0.8151 Intermediate Similarity NPC25909
0.8151 Intermediate Similarity NPC962
0.8142 Intermediate Similarity NPC476897
0.8136 Intermediate Similarity NPC317107
0.8136 Intermediate Similarity NPC470076
0.813 Intermediate Similarity NPC312481
0.813 Intermediate Similarity NPC310511
0.8125 Intermediate Similarity NPC316598
0.8125 Intermediate Similarity NPC471855
0.8125 Intermediate Similarity NPC476193
0.812 Intermediate Similarity NPC41405
0.812 Intermediate Similarity NPC214644
0.812 Intermediate Similarity NPC87335
0.8115 Intermediate Similarity NPC278681
0.8115 Intermediate Similarity NPC230513
0.8115 Intermediate Similarity NPC312536
0.811 Intermediate Similarity NPC221414
0.8103 Intermediate Similarity NPC187435
0.8103 Intermediate Similarity NPC67321
0.8103 Intermediate Similarity NPC471601
0.8099 Intermediate Similarity NPC473656
0.8099 Intermediate Similarity NPC157380
0.8095 Intermediate Similarity NPC287903
0.8095 Intermediate Similarity NPC42399
0.8087 Intermediate Similarity NPC149124
0.8087 Intermediate Similarity NPC75531
0.8083 Intermediate Similarity NPC238667
0.8083 Intermediate Similarity NPC474181
0.8083 Intermediate Similarity NPC216665
0.808 Intermediate Similarity NPC473255
0.807 Intermediate Similarity NPC136289
0.8067 Intermediate Similarity NPC207251
0.8067 Intermediate Similarity NPC317687
0.8067 Intermediate Similarity NPC42658
0.8053 Intermediate Similarity NPC476299
0.8053 Intermediate Similarity NPC474012
0.8051 Intermediate Similarity NPC16270
0.8051 Intermediate Similarity NPC472214
0.8051 Intermediate Similarity NPC472215
0.8051 Intermediate Similarity NPC76084
0.8049 Intermediate Similarity NPC112936
0.8036 Intermediate Similarity NPC253826
0.8036 Intermediate Similarity NPC107243
0.8034 Intermediate Similarity NPC472218
0.8034 Intermediate Similarity NPC472219
0.8034 Intermediate Similarity NPC177064
0.8034 Intermediate Similarity NPC472217
0.8033 Intermediate Similarity NPC16701
0.8033 Intermediate Similarity NPC113448
0.8033 Intermediate Similarity NPC146786
0.8033 Intermediate Similarity NPC475913
0.8033 Intermediate Similarity NPC284707

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC88326 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
0.9554 High Similarity NPD7115 Discovery
0.8067 Intermediate Similarity NPD8297 Approved
0.8034 Intermediate Similarity NPD6899 Approved
0.8034 Intermediate Similarity NPD6881 Approved
0.7983 Intermediate Similarity NPD6649 Approved
0.7983 Intermediate Similarity NPD6650 Approved
0.7965 Intermediate Similarity NPD4225 Approved
0.7949 Intermediate Similarity NPD5697 Approved
0.7903 Intermediate Similarity NPD6319 Approved
0.7899 Intermediate Similarity NPD6883 Approved
0.7899 Intermediate Similarity NPD7102 Approved
0.7899 Intermediate Similarity NPD7290 Approved
0.7863 Intermediate Similarity NPD6675 Approved
0.7863 Intermediate Similarity NPD6402 Approved
0.7863 Intermediate Similarity NPD7128 Approved
0.7863 Intermediate Similarity NPD5739 Approved
0.7833 Intermediate Similarity NPD6869 Approved
0.7833 Intermediate Similarity NPD6617 Approved
0.7833 Intermediate Similarity NPD6847 Approved
0.7833 Intermediate Similarity NPD8130 Phase 1
0.7815 Intermediate Similarity NPD6012 Approved
0.7815 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7815 Intermediate Similarity NPD6372 Approved
0.7815 Intermediate Similarity NPD6014 Approved
0.7815 Intermediate Similarity NPD6013 Approved
0.7815 Intermediate Similarity NPD6373 Approved
0.7769 Intermediate Similarity NPD6882 Approved
0.7759 Intermediate Similarity NPD5211 Phase 2
0.7731 Intermediate Similarity NPD7320 Approved
0.7731 Intermediate Similarity NPD6011 Approved
0.7705 Intermediate Similarity NPD4632 Approved
0.7692 Intermediate Similarity NPD7319 Approved
0.7656 Intermediate Similarity NPD7492 Approved
0.7647 Intermediate Similarity NPD5701 Approved
0.7627 Intermediate Similarity NPD5141 Approved
0.7619 Intermediate Similarity NPD6054 Approved
0.7615 Intermediate Similarity NPD7736 Approved
0.7603 Intermediate Similarity NPD6371 Approved
0.7603 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7603 Intermediate Similarity NPD4634 Approved
0.7597 Intermediate Similarity NPD6616 Approved
0.7597 Intermediate Similarity NPD7507 Approved
0.7586 Intermediate Similarity NPD5286 Approved
0.7586 Intermediate Similarity NPD5285 Approved
0.7586 Intermediate Similarity NPD7640 Approved
0.7586 Intermediate Similarity NPD4696 Approved
0.7586 Intermediate Similarity NPD7639 Approved
0.7565 Intermediate Similarity NPD6084 Phase 2
0.7565 Intermediate Similarity NPD6083 Phase 2
0.7563 Intermediate Similarity NPD6008 Approved
0.7559 Intermediate Similarity NPD7503 Approved
0.7538 Intermediate Similarity NPD7078 Approved
0.7522 Intermediate Similarity NPD6399 Phase 3
0.75 Intermediate Similarity NPD7638 Approved
0.75 Intermediate Similarity NPD6370 Approved
0.75 Intermediate Similarity NPD5785 Approved
0.7458 Intermediate Similarity NPD5224 Approved
0.7458 Intermediate Similarity NPD5225 Approved
0.7458 Intermediate Similarity NPD5226 Approved
0.7458 Intermediate Similarity NPD4633 Approved
0.7442 Intermediate Similarity NPD7604 Phase 2
0.7422 Intermediate Similarity NPD6015 Approved
0.7422 Intermediate Similarity NPD6016 Approved
0.7414 Intermediate Similarity NPD4755 Approved
0.7402 Intermediate Similarity NPD7100 Approved
0.7402 Intermediate Similarity NPD7101 Approved
0.7398 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7395 Intermediate Similarity NPD5175 Approved
0.7395 Intermediate Similarity NPD5174 Approved
0.7391 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD6009 Approved
0.7373 Intermediate Similarity NPD5344 Discontinued
0.7373 Intermediate Similarity NPD5223 Approved
0.7368 Intermediate Similarity NPD4202 Approved
0.7364 Intermediate Similarity NPD5988 Approved
0.7355 Intermediate Similarity NPD6412 Phase 2
0.7355 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.735 Intermediate Similarity NPD5696 Approved
0.7344 Intermediate Similarity NPD6059 Approved
0.7323 Intermediate Similarity NPD7327 Approved
0.7323 Intermediate Similarity NPD6335 Approved
0.7323 Intermediate Similarity NPD7328 Approved
0.7302 Intermediate Similarity NPD6274 Approved
0.7288 Intermediate Similarity NPD4700 Approved
0.7287 Intermediate Similarity NPD8033 Approved
0.7287 Intermediate Similarity NPD5983 Phase 2
0.7281 Intermediate Similarity NPD6079 Approved
0.7273 Intermediate Similarity NPD8293 Discontinued
0.7266 Intermediate Similarity NPD7516 Approved
0.7265 Intermediate Similarity NPD7902 Approved
0.7244 Intermediate Similarity NPD6317 Approved
0.7241 Intermediate Similarity NPD5210 Approved
0.7241 Intermediate Similarity NPD5695 Phase 3
0.7241 Intermediate Similarity NPD4629 Approved
0.7209 Intermediate Similarity NPD8294 Approved
0.7209 Intermediate Similarity NPD8377 Approved
0.72 Intermediate Similarity NPD6053 Discontinued
0.7197 Intermediate Similarity NPD6336 Discontinued
0.7188 Intermediate Similarity NPD6314 Approved
0.7188 Intermediate Similarity NPD6313 Approved
0.7168 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7155 Intermediate Similarity NPD6001 Approved
0.7155 Intermediate Similarity NPD7748 Approved
0.7154 Intermediate Similarity NPD8378 Approved
0.7154 Intermediate Similarity NPD8380 Approved
0.7154 Intermediate Similarity NPD8335 Approved
0.7154 Intermediate Similarity NPD4729 Approved
0.7154 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD6686 Approved
0.7154 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD8379 Approved
0.7154 Intermediate Similarity NPD8296 Approved
0.7154 Intermediate Similarity NPD4730 Approved
0.7143 Intermediate Similarity NPD7521 Approved
0.7143 Intermediate Similarity NPD7334 Approved
0.7143 Intermediate Similarity NPD6684 Approved
0.7143 Intermediate Similarity NPD3618 Phase 1
0.7143 Intermediate Similarity NPD7146 Approved
0.7143 Intermediate Similarity NPD6409 Approved
0.7143 Intermediate Similarity NPD5330 Approved
0.7143 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD7515 Phase 2
0.713 Intermediate Similarity NPD5284 Approved
0.713 Intermediate Similarity NPD5693 Phase 1
0.713 Intermediate Similarity NPD5281 Approved
0.7105 Intermediate Similarity NPD4753 Phase 2
0.7105 Intermediate Similarity NPD5328 Approved
0.7054 Intermediate Similarity NPD5363 Approved
0.704 Intermediate Similarity NPD5248 Approved
0.704 Intermediate Similarity NPD5250 Approved
0.704 Intermediate Similarity NPD5251 Approved
0.704 Intermediate Similarity NPD5247 Approved
0.704 Intermediate Similarity NPD5249 Phase 3
0.7034 Intermediate Similarity NPD5221 Approved
0.7034 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD5222 Approved
0.7025 Intermediate Similarity NPD7632 Discontinued
0.7023 Intermediate Similarity NPD6909 Approved
0.7023 Intermediate Similarity NPD8513 Phase 3
0.7023 Intermediate Similarity NPD6908 Approved
0.7018 Intermediate Similarity NPD6903 Approved
0.7016 Intermediate Similarity NPD5128 Approved
0.7009 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD7900 Approved
0.7 Intermediate Similarity NPD6648 Approved
0.6992 Remote Similarity NPD4767 Approved
0.6992 Remote Similarity NPD4768 Approved
0.6984 Remote Similarity NPD5217 Approved
0.6984 Remote Similarity NPD5216 Approved
0.6984 Remote Similarity NPD5215 Approved
0.6983 Remote Similarity NPD8035 Phase 2
0.6983 Remote Similarity NPD8034 Phase 2
0.6975 Remote Similarity NPD5173 Approved
0.6967 Remote Similarity NPD4754 Approved
0.6964 Remote Similarity NPD3665 Phase 1
0.6964 Remote Similarity NPD3666 Approved
0.6964 Remote Similarity NPD4786 Approved
0.6964 Remote Similarity NPD3133 Approved
0.6957 Remote Similarity NPD6904 Approved
0.6957 Remote Similarity NPD6673 Approved
0.6957 Remote Similarity NPD6080 Approved
0.6935 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6917 Remote Similarity NPD8328 Phase 3
0.6905 Remote Similarity NPD5169 Approved
0.6905 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6905 Remote Similarity NPD5135 Approved
0.6903 Remote Similarity NPD1694 Approved
0.6899 Remote Similarity NPD6868 Approved
0.6894 Remote Similarity NPD8515 Approved
0.6894 Remote Similarity NPD8517 Approved
0.6894 Remote Similarity NPD8516 Approved
0.6891 Remote Similarity NPD4697 Phase 3
0.6875 Remote Similarity NPD8133 Approved
0.687 Remote Similarity NPD5737 Approved
0.687 Remote Similarity NPD6672 Approved
0.685 Remote Similarity NPD5127 Approved
0.6838 Remote Similarity NPD6033 Approved
0.6838 Remote Similarity NPD7637 Suspended
0.681 Remote Similarity NPD6051 Approved
0.6807 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6786 Remote Similarity NPD3667 Approved
0.6786 Remote Similarity NPD4221 Approved
0.6786 Remote Similarity NPD4269 Approved
0.6786 Remote Similarity NPD4223 Phase 3
0.6786 Remote Similarity NPD4270 Approved
0.6783 Remote Similarity NPD3573 Approved
0.6757 Remote Similarity NPD7236 Approved
0.6754 Remote Similarity NPD5329 Approved
0.6754 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6752 Remote Similarity NPD46 Approved
0.6752 Remote Similarity NPD5207 Approved
0.6752 Remote Similarity NPD6698 Approved
0.6742 Remote Similarity NPD4522 Approved
0.6724 Remote Similarity NPD5208 Approved
0.6696 Remote Similarity NPD6098 Approved
0.6696 Remote Similarity NPD5369 Approved
0.6696 Remote Similarity NPD5690 Phase 2
0.6696 Remote Similarity NPD5786 Approved
0.6695 Remote Similarity NPD5694 Approved
0.6695 Remote Similarity NPD6050 Approved

Structure

External Identifiers

PubChem CID   16680369
ChEMBL   CHEMBL227900
ZINC  

Physicochemical Properties

Molecular Weight:  468.25
ALogP:  1.0216
MLogP:  3.88
XLogP:  2.407
# Rotatable Bonds:  8
Polar Surface Area:  88.66
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  7
# Heavy Atoms:  34

Download Data

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Biological Activities  
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