Natural Product: NPC296617

Natural Product ID:  NPC296617
Common Name:   Jaborosalactone 42
IUPAC Name:  
Synonyms:   Jaborosalactone 42
Molecular Formula:   C28H37ClO7
Standard InCHIKey:  KVARFGUYTQKWNF-RZIGGZOPSA-N
Standard InCHI:  InChI=1S/C28H37ClO7/c1-13-14(2)23(32)35-21(13)22-15(3)27(33)10-8-17-16-11-20(31)26(29)9-6-7-19(30)24(26,4)18(16)12-28(34,36-22)25(17,27)5/h6-7,15-18,20-22,31,33-34H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21-,22+,24+,25+,26+,27-,28+/m1/s1
Canonical SMILES:  O=C1O[C@H](C(=C1C)C)[C@H]1O[C@@]2(O)C[C@H]3[C@H]([C@H]4[C@]2([C@@]([C@@H]1C)(O)CC4)C)C[C@H]([C@@]1([C@]3(C)C(=O)C=CC1)Cl)O
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
NPO7215 Astragalus adscendens Species Fabaceae Eukaryota UNPD*
NPO9595 Penicillium parvum Species Aspergillaceae Eukaryota UNPD*
NPO10136 Miconia fallax Species Melastomataceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 = 3200 nM 20438092
NPT2 Others Unspecified GI50 = 2600 nM 20438092
NPT83 Cell Line MCF7 Homo sapiens GI50 = 2400 nM 20438092
NPT396 Cell Line T47D Homo sapiens GI50 = 3500 nM 20438092
NPT134 Cell Line SK-BR-3 Homo sapiens GI50 = 2500 nM 20438092

  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 NPC296617 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
0.9839 High Similarity NPC245017
0.937 High Similarity NPC130447
0.874 High Similarity NPC287423
0.8657 High Similarity NPC473396
0.8626 High Similarity NPC198361
0.8507 High Similarity NPC473233
0.8504 High Similarity NPC473979
0.845 Intermediate Similarity NPC156797
0.8385 Intermediate Similarity NPC311534
0.8333 Intermediate Similarity NPC471855
0.8321 Intermediate Similarity NPC231529
0.8244 Intermediate Similarity NPC473620
0.8244 Intermediate Similarity NPC473888
0.8217 Intermediate Similarity NPC27363
0.8217 Intermediate Similarity NPC204812
0.8189 Intermediate Similarity NPC475041
0.8182 Intermediate Similarity NPC471407
0.8168 Intermediate Similarity NPC287903
0.8154 Intermediate Similarity NPC32868
0.8154 Intermediate Similarity NPC241456
0.8125 Intermediate Similarity NPC79579
0.8125 Intermediate Similarity NPC474585
0.811 Intermediate Similarity NPC153440
0.8095 Intermediate Similarity NPC190286
0.8092 Intermediate Similarity NPC469750
0.8092 Intermediate Similarity NPC250556
0.808 Intermediate Similarity NPC255017
0.8077 Intermediate Similarity NPC469789
0.8062 Intermediate Similarity NPC46570
0.8047 Intermediate Similarity NPC61520
0.8047 Intermediate Similarity NPC5292
0.8031 Intermediate Similarity NPC284068
0.803 Intermediate Similarity NPC240070
0.803 Intermediate Similarity NPC469757
0.803 Intermediate Similarity NPC473253
0.803 Intermediate Similarity NPC117702
0.803 Intermediate Similarity NPC471357
0.803 Intermediate Similarity NPC473265
0.803 Intermediate Similarity NPC179412
0.803 Intermediate Similarity NPC470882
0.803 Intermediate Similarity NPC329784
0.803 Intermediate Similarity NPC146456
0.803 Intermediate Similarity NPC471356
0.8016 Intermediate Similarity NPC471398
0.8015 Intermediate Similarity NPC8369
0.8015 Intermediate Similarity NPC8374
0.8 Intermediate Similarity NPC104585
0.8 Intermediate Similarity NPC225385
0.8 Intermediate Similarity NPC107493
0.8 Intermediate Similarity NPC157817
0.8 Intermediate Similarity NPC269642
0.8 Intermediate Similarity NPC298783
0.7985 Intermediate Similarity NPC159338
0.7985 Intermediate Similarity NPC16569
0.7985 Intermediate Similarity NPC173347
0.7985 Intermediate Similarity NPC253456
0.7984 Intermediate Similarity NPC474370
0.7984 Intermediate Similarity NPC476961
0.7969 Intermediate Similarity NPC311554
0.7969 Intermediate Similarity NPC257457
0.7969 Intermediate Similarity NPC329736
0.7955 Intermediate Similarity NPC293112
0.7953 Intermediate Similarity NPC148458
0.7953 Intermediate Similarity NPC106228
0.7953 Intermediate Similarity NPC138372
0.7939 Intermediate Similarity NPC11895
0.7937 Intermediate Similarity NPC250109
0.7926 Intermediate Similarity NPC42670
0.7926 Intermediate Similarity NPC19124
0.7926 Intermediate Similarity NPC93416
0.7923 Intermediate Similarity NPC67569
0.791 Intermediate Similarity NPC471361
0.791 Intermediate Similarity NPC175186
0.791 Intermediate Similarity NPC471360
0.791 Intermediate Similarity NPC17896
0.791 Intermediate Similarity NPC86159
0.791 Intermediate Similarity NPC469751
0.791 Intermediate Similarity NPC471359
0.791 Intermediate Similarity NPC476966
0.791 Intermediate Similarity NPC219085
0.791 Intermediate Similarity NPC104382
0.791 Intermediate Similarity NPC276838
0.791 Intermediate Similarity NPC70542
0.791 Intermediate Similarity NPC140092
0.791 Intermediate Similarity NPC470880
0.791 Intermediate Similarity NPC188234
0.791 Intermediate Similarity NPC9499
0.791 Intermediate Similarity NPC471352
0.791 Intermediate Similarity NPC471358
0.791 Intermediate Similarity NPC180079
0.791 Intermediate Similarity NPC251866
0.791 Intermediate Similarity NPC469753
0.791 Intermediate Similarity NPC232785
0.791 Intermediate Similarity NPC10823
0.791 Intermediate Similarity NPC469752
0.791 Intermediate Similarity NPC91
0.791 Intermediate Similarity NPC469754
0.791 Intermediate Similarity NPC89514
0.791 Intermediate Similarity NPC197707
0.791 Intermediate Similarity NPC125077
0.791 Intermediate Similarity NPC6108
0.791 Intermediate Similarity NPC473593
0.791 Intermediate Similarity NPC469755
0.791 Intermediate Similarity NPC329986
0.791 Intermediate Similarity NPC284406
0.7907 Intermediate Similarity NPC270850
0.7907 Intermediate Similarity NPC475775
0.7907 Intermediate Similarity NPC264954
0.7907 Intermediate Similarity NPC476529
0.7907 Intermediate Similarity NPC305260
0.7907 Intermediate Similarity NPC476960
0.7895 Intermediate Similarity NPC42399
0.7891 Intermediate Similarity NPC476965
0.7891 Intermediate Similarity NPC470959
0.7891 Intermediate Similarity NPC473968
0.7891 Intermediate Similarity NPC239273
0.7891 Intermediate Similarity NPC203862
0.7886 Intermediate Similarity NPC144459
0.7879 Intermediate Similarity NPC473255
0.7879 Intermediate Similarity NPC81736
0.7879 Intermediate Similarity NPC172154
0.7874 Intermediate Similarity NPC243354
0.7874 Intermediate Similarity NPC474181
0.7868 Intermediate Similarity NPC477709
0.7868 Intermediate Similarity NPC142756
0.7868 Intermediate Similarity NPC476221
0.7863 Intermediate Similarity NPC170538
0.7863 Intermediate Similarity NPC28532
0.7863 Intermediate Similarity NPC470265
0.7863 Intermediate Similarity NPC88326
0.7863 Intermediate Similarity NPC153700
0.7863 Intermediate Similarity NPC23786
0.7857 Intermediate Similarity NPC100267
0.7857 Intermediate Similarity NPC207251
0.7857 Intermediate Similarity NPC475524
0.7852 Intermediate Similarity NPC213634
0.7852 Intermediate Similarity NPC471170
0.7846 Intermediate Similarity NPC107338
0.7846 Intermediate Similarity NPC109607
0.7846 Intermediate Similarity NPC476962
0.7846 Intermediate Similarity NPC470312
0.784 Intermediate Similarity NPC197428
0.7836 Intermediate Similarity NPC245094
0.7829 Intermediate Similarity NPC475913
0.7829 Intermediate Similarity NPC709
0.7829 Intermediate Similarity NPC473720
0.7829 Intermediate Similarity NPC50774
0.7823 Intermediate Similarity NPC472825
0.7823 Intermediate Similarity NPC177064
0.782 Intermediate Similarity NPC47113
0.782 Intermediate Similarity NPC473635
0.782 Intermediate Similarity NPC174367
0.7812 Intermediate Similarity NPC196931
0.7812 Intermediate Similarity NPC49492
0.7812 Intermediate Similarity NPC270929
0.7812 Intermediate Similarity NPC176840
0.7812 Intermediate Similarity NPC266728
0.7805 Intermediate Similarity NPC60681
0.7803 Intermediate Similarity NPC120724
0.7795 Intermediate Similarity NPC962
0.7795 Intermediate Similarity NPC25909
0.7795 Intermediate Similarity NPC194100
0.7795 Intermediate Similarity NPC178981
0.7794 Intermediate Similarity NPC231240
0.7794 Intermediate Similarity NPC155529
0.7786 Intermediate Similarity NPC473256
0.7786 Intermediate Similarity NPC310511
0.7786 Intermediate Similarity NPC470878
0.7786 Intermediate Similarity NPC202051
0.7778 Intermediate Similarity NPC472770
0.7769 Intermediate Similarity NPC473203
0.7769 Intermediate Similarity NPC474179
0.7769 Intermediate Similarity NPC19028
0.7769 Intermediate Similarity NPC473270
0.7769 Intermediate Similarity NPC477071
0.7769 Intermediate Similarity NPC475520
0.7769 Intermediate Similarity NPC9674
0.7769 Intermediate Similarity NPC475834
0.7761 Intermediate Similarity NPC305496
0.776 Intermediate Similarity NPC173905
0.776 Intermediate Similarity NPC284828
0.776 Intermediate Similarity NPC41405
0.776 Intermediate Similarity NPC5475
0.776 Intermediate Similarity NPC472216
0.7754 Intermediate Similarity NPC158350
0.7752 Intermediate Similarity NPC140055
0.7752 Intermediate Similarity NPC470492
0.7752 Intermediate Similarity NPC286528
0.7752 Intermediate Similarity NPC20302
0.7752 Intermediate Similarity NPC471854
0.7752 Intermediate Similarity NPC218970
0.7752 Intermediate Similarity NPC167606
0.7744 Intermediate Similarity NPC470922
0.7737 Intermediate Similarity NPC247190
0.7737 Intermediate Similarity NPC116075
0.7737 Intermediate Similarity NPC146857
0.7737 Intermediate Similarity NPC316915
0.7737 Intermediate Similarity NPC469749
0.7737 Intermediate Similarity NPC32793
0.7734 Intermediate Similarity NPC178289

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC296617 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
0.8516 High Similarity NPD6336 Discontinued
0.848 Intermediate Similarity NPD7101 Approved
0.8189 Intermediate Similarity NPD7100 Approved
0.8092 Intermediate Similarity NPD7507 Approved
0.8065 Intermediate Similarity NPD5217 Approved
0.8065 Intermediate Similarity NPD5216 Approved
0.7953 Intermediate Similarity NPD6868 Approved
0.791 Intermediate Similarity NPD7319 Approved
0.7891 Intermediate Similarity NPD6009 Approved
0.7795 Intermediate Similarity NPD4632 Approved
0.7786 Intermediate Similarity NPD5983 Phase 2
0.7778 Intermediate Similarity NPD5215 Approved
0.7752 Intermediate Similarity NPD7115 Discovery
0.7744 Intermediate Similarity NPD7492 Approved
0.7734 Intermediate Similarity NPD5167 Approved
0.7717 Intermediate Similarity NPD6882 Approved
0.7717 Intermediate Similarity NPD8297 Approved
0.771 Intermediate Similarity NPD6054 Approved
0.7704 Intermediate Similarity NPD7736 Approved
0.7692 Intermediate Similarity NPD6335 Approved
0.7687 Intermediate Similarity NPD6616 Approved
0.768 Intermediate Similarity NPD6881 Approved
0.768 Intermediate Similarity NPD6899 Approved
0.7638 Intermediate Similarity NPD6649 Approved
0.7638 Intermediate Similarity NPD6650 Approved
0.763 Intermediate Similarity NPD7078 Approved
0.76 Intermediate Similarity NPD5697 Approved
0.7594 Intermediate Similarity NPD6370 Approved
0.7574 Intermediate Similarity NPD6033 Approved
0.7559 Intermediate Similarity NPD7102 Approved
0.7559 Intermediate Similarity NPD7290 Approved
0.7559 Intermediate Similarity NPD6883 Approved
0.7557 Intermediate Similarity NPD7327 Approved
0.7557 Intermediate Similarity NPD6313 Approved
0.7557 Intermediate Similarity NPD7328 Approved
0.7557 Intermediate Similarity NPD6314 Approved
0.754 Intermediate Similarity NPD5168 Approved
0.754 Intermediate Similarity NPD7320 Approved
0.752 Intermediate Similarity NPD7128 Approved
0.752 Intermediate Similarity NPD6675 Approved
0.752 Intermediate Similarity NPD5739 Approved
0.752 Intermediate Similarity NPD6402 Approved
0.7519 Intermediate Similarity NPD8033 Approved
0.7519 Intermediate Similarity NPD6015 Approved
0.7519 Intermediate Similarity NPD6016 Approved
0.75 Intermediate Similarity NPD6617 Approved
0.75 Intermediate Similarity NPD8130 Phase 1
0.75 Intermediate Similarity NPD6847 Approved
0.75 Intermediate Similarity NPD7516 Approved
0.75 Intermediate Similarity NPD6869 Approved
0.748 Intermediate Similarity NPD6372 Approved
0.748 Intermediate Similarity NPD6013 Approved
0.748 Intermediate Similarity NPD6012 Approved
0.748 Intermediate Similarity NPD6014 Approved
0.748 Intermediate Similarity NPD6373 Approved
0.7464 Intermediate Similarity NPD5956 Approved
0.7463 Intermediate Similarity NPD5988 Approved
0.7444 Intermediate Similarity NPD6059 Approved
0.7444 Intermediate Similarity NPD8377 Approved
0.7444 Intermediate Similarity NPD8294 Approved
0.7444 Intermediate Similarity NPD6319 Approved
0.7402 Intermediate Similarity NPD6011 Approved
0.7388 Intermediate Similarity NPD8379 Approved
0.7388 Intermediate Similarity NPD7503 Approved
0.7388 Intermediate Similarity NPD8335 Approved
0.7388 Intermediate Similarity NPD8378 Approved
0.7388 Intermediate Similarity NPD8380 Approved
0.7388 Intermediate Similarity NPD8296 Approved
0.7381 Intermediate Similarity NPD6008 Approved
0.7372 Intermediate Similarity NPD8293 Discontinued
0.7323 Intermediate Similarity NPD6412 Phase 2
0.7323 Intermediate Similarity NPD5701 Approved
0.7287 Intermediate Similarity NPD5169 Approved
0.728 Intermediate Similarity NPD5211 Phase 2
0.7279 Intermediate Similarity NPD7604 Phase 2
0.7266 Intermediate Similarity NPD6686 Approved
0.7266 Intermediate Similarity NPD5128 Approved
0.7258 Intermediate Similarity NPD5285 Approved
0.7258 Intermediate Similarity NPD5286 Approved
0.7258 Intermediate Similarity NPD4696 Approved
0.7231 Intermediate Similarity NPD5127 Approved
0.7177 Intermediate Similarity NPD7638 Approved
0.7176 Intermediate Similarity NPD6053 Discontinued
0.7165 Intermediate Similarity NPD5141 Approved
0.7154 Intermediate Similarity NPD4634 Approved
0.7143 Intermediate Similarity NPD5226 Approved
0.7143 Intermediate Similarity NPD5225 Approved
0.7143 Intermediate Similarity NPD4633 Approved
0.7143 Intermediate Similarity NPD5224 Approved
0.712 Intermediate Similarity NPD7640 Approved
0.712 Intermediate Similarity NPD7639 Approved
0.7111 Intermediate Similarity NPD4522 Approved
0.7099 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD4755 Approved
0.7087 Intermediate Similarity NPD5175 Approved
0.7087 Intermediate Similarity NPD5174 Approved
0.7063 Intermediate Similarity NPD5223 Approved
0.7015 Intermediate Similarity NPD6274 Approved
0.7007 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.6984 Remote Similarity NPD4700 Approved
0.6967 Remote Similarity NPD6079 Approved
0.6963 Remote Similarity NPD6317 Approved
0.696 Remote Similarity NPD6084 Phase 2
0.696 Remote Similarity NPD6083 Phase 2
0.6947 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6911 Remote Similarity NPD6399 Phase 3
0.6906 Remote Similarity NPD8328 Phase 3
0.6894 Remote Similarity NPD5955 Clinical (unspecified phase)
0.687 Remote Similarity NPD4729 Approved
0.687 Remote Similarity NPD5345 Clinical (unspecified phase)
0.687 Remote Similarity NPD4730 Approved
0.6866 Remote Similarity NPD8133 Approved
0.6803 Remote Similarity NPD5328 Approved
0.68 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6774 Remote Similarity NPD4202 Approved
0.6772 Remote Similarity NPD5696 Approved
0.6772 Remote Similarity NPD4225 Approved
0.6767 Remote Similarity NPD5249 Phase 3
0.6767 Remote Similarity NPD5250 Approved
0.6767 Remote Similarity NPD5251 Approved
0.6767 Remote Similarity NPD5248 Approved
0.6767 Remote Similarity NPD5247 Approved
0.6763 Remote Similarity NPD6909 Approved
0.6763 Remote Similarity NPD8515 Approved
0.6763 Remote Similarity NPD6908 Approved
0.6763 Remote Similarity NPD8517 Approved
0.6763 Remote Similarity NPD8513 Phase 3
0.6763 Remote Similarity NPD8516 Approved
0.6746 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6746 Remote Similarity NPD5222 Approved
0.6746 Remote Similarity NPD5221 Approved
0.6718 Remote Similarity NPD4767 Approved
0.6718 Remote Similarity NPD4768 Approved
0.6693 Remote Similarity NPD5173 Approved
0.6693 Remote Similarity NPD7902 Approved
0.6692 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6692 Remote Similarity NPD4754 Approved
0.669 Remote Similarity NPD7260 Phase 2
0.6667 Remote Similarity NPD5210 Approved
0.6667 Remote Similarity NPD5695 Phase 3
0.6667 Remote Similarity NPD4629 Approved
0.6667 Remote Similarity NPD6614 Approved
0.6667 Remote Similarity NPD5954 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6067 Discontinued
0.6642 Remote Similarity NPD6371 Approved
0.6642 Remote Similarity NPD5135 Approved
0.6642 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6639 Remote Similarity NPD3573 Approved
0.6615 Remote Similarity NPD7632 Discontinued
0.6614 Remote Similarity NPD4697 Phase 3
0.6594 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6587 Remote Similarity NPD7748 Approved
0.6585 Remote Similarity NPD6903 Approved
0.6585 Remote Similarity NPD7513 Clinical (unspecified phase)
0.656 Remote Similarity NPD7515 Phase 2
0.656 Remote Similarity NPD5693 Phase 1
0.656 Remote Similarity NPD5284 Approved
0.656 Remote Similarity NPD5281 Approved
0.6557 Remote Similarity NPD7521 Approved
0.6557 Remote Similarity NPD7334 Approved
0.6557 Remote Similarity NPD5330 Approved
0.6557 Remote Similarity NPD3618 Phase 1
0.6557 Remote Similarity NPD6409 Approved
0.6557 Remote Similarity NPD7146 Approved
0.6557 Remote Similarity NPD6684 Approved
0.6538 Remote Similarity NPD7236 Approved
0.6532 Remote Similarity NPD4753 Phase 2
0.6494 Remote Similarity NPD6785 Approved
0.6494 Remote Similarity NPD6784 Approved
0.6489 Remote Similarity NPD5091 Approved
0.648 Remote Similarity NPD5785 Approved
0.6457 Remote Similarity NPD6001 Approved
0.6457 Remote Similarity NPD7900 Approved
0.6457 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6429 Remote Similarity NPD8035 Phase 2
0.6429 Remote Similarity NPD8034 Phase 2
0.6424 Remote Similarity NPD6333 Approved
0.6424 Remote Similarity NPD6334 Approved
0.6419 Remote Similarity NPD6845 Suspended
0.6418 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6414 Remote Similarity NPD8074 Phase 3
0.6412 Remote Similarity NPD7799 Discontinued
0.6406 Remote Similarity NPD5654 Approved
0.6406 Remote Similarity NPD1698 Clinical (unspecified phase)
0.64 Remote Similarity NPD6080 Approved
0.64 Remote Similarity NPD6673 Approved
0.64 Remote Similarity NPD6904 Approved
0.6393 Remote Similarity NPD4786 Approved
0.6393 Remote Similarity NPD3133 Approved
0.6393 Remote Similarity NPD3666 Approved
0.6393 Remote Similarity NPD3665 Phase 1
0.635 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6349 Remote Similarity NPD5207 Approved
0.6341 Remote Similarity NPD1694 Approved
0.6335 Remote Similarity NPD7239 Suspended
0.632 Remote Similarity NPD6672 Approved
0.632 Remote Similarity NPD5737 Approved
0.6308 Remote Similarity NPD5959 Approved
0.6299 Remote Similarity NPD6411 Approved
0.6294 Remote Similarity NPD6921 Approved

Structure

External Identifiers

PubChem CID   16681155
ChEMBL   CHEMBL276023
ZINC  

Physicochemical Properties

Molecular Weight:  520.22
ALogP:  1.263
MLogP:  3.66
XLogP:  1.678
# Rotatable Bonds:  10
Polar Surface Area:  113.29
# H-Bond Aceptor:  7
# H-Bond Donor:  3
# Rings:  6
# Heavy Atoms:  36

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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