Natural Product: NPC470779

Natural Product ID:  NPC470779
Common Name:   Javanicolide F
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H40O13
Standard InCHIKey:  BQLTVAOKAIIXRW-VRHCSSKCSA-N
Standard InCHI:  InChI=1S/C30H40O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,13,15,17,19-24,34-36H,9-11H2,1-7H3/b12-8+/t13-,15-,17+,19+,20+,21+,22+,23+,24-,28-,29+,30+/m0/s1
Canonical SMILES:  COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)[C@@H]([C@H]2C)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
NPO14948 Brucea javanica Species Simaroubaceae Eukaryota Seeds PMID[20050684]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT786 Organism Tobacco mosaic virus Tobacco mosaic virus Inhibition = 52.1 % 17850214

  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 NPC470779 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
0.9649 High Similarity NPC265557
0.9649 High Similarity NPC91693
0.9649 High Similarity NPC18945
0.9649 High Similarity NPC105926
0.964 High Similarity NPC146432
0.964 High Similarity NPC470778
0.9565 High Similarity NPC476729
0.9561 High Similarity NPC312833
0.955 High Similarity NPC89929
0.9478 High Similarity NPC67251
0.9397 High Similarity NPC24651
0.9375 High Similarity NPC213084
0.9375 High Similarity NPC190185
0.9369 High Similarity NPC94509
0.9286 High Similarity NPC299849
0.9211 High Similarity NPC17772
0.9123 High Similarity NPC473590
0.9076 High Similarity NPC476008
0.9068 High Similarity NPC470922
0.9043 High Similarity NPC470776
0.9035 High Similarity NPC40632
0.9035 High Similarity NPC328374
0.9035 High Similarity NPC16081
0.9035 High Similarity NPC96312
0.9035 High Similarity NPC173686
0.9035 High Similarity NPC251236
0.8992 High Similarity NPC477745
0.8966 High Similarity NPC470777
0.8957 High Similarity NPC287343
0.8957 High Similarity NPC122033
0.8957 High Similarity NPC474654
0.8957 High Similarity NPC97908
0.8957 High Similarity NPC470854
0.8947 High Similarity NPC473798
0.8947 High Similarity NPC143268
0.8947 High Similarity NPC323821
0.8947 High Similarity NPC268238
0.8947 High Similarity NPC45218
0.8889 High Similarity NPC109607
0.8889 High Similarity NPC107338
0.8879 High Similarity NPC251310
0.8879 High Similarity NPC297179
0.8871 High Similarity NPC262813
0.887 High Similarity NPC474734
0.886 High Similarity NPC49451
0.8803 High Similarity NPC475775
0.8803 High Similarity NPC476529
0.88 High Similarity NPC141215
0.88 High Similarity NPC190065
0.88 High Similarity NPC251998
0.88 High Similarity NPC471089
0.8793 High Similarity NPC176513
0.8793 High Similarity NPC470775
0.873 High Similarity NPC295885
0.873 High Similarity NPC140045
0.873 High Similarity NPC596
0.8729 High Similarity NPC112038
0.8718 High Similarity NPC204552
0.8718 High Similarity NPC188667
0.871 High Similarity NPC168879
0.8707 High Similarity NPC134869
0.8707 High Similarity NPC235539
0.8707 High Similarity NPC152199
0.8696 High Similarity NPC7921
0.8696 High Similarity NPC208998
0.8655 High Similarity NPC102822
0.8655 High Similarity NPC477046
0.8629 High Similarity NPC102316
0.8629 High Similarity NPC478154
0.8621 High Similarity NPC474906
0.8621 High Similarity NPC18547
0.8618 High Similarity NPC476851
0.8607 High Similarity NPC470780
0.8571 High Similarity NPC251226
0.856 High Similarity NPC478151
0.8548 High Similarity NPC478065
0.8548 High Similarity NPC264566
0.8548 High Similarity NPC301639
0.8548 High Similarity NPC25998
0.8548 High Similarity NPC475167
0.8548 High Similarity NPC478064
0.8548 High Similarity NPC173435
0.8548 High Similarity NPC262796
0.8548 High Similarity NPC172374
0.8548 High Similarity NPC476074
0.8548 High Similarity NPC134914
0.8548 High Similarity NPC329993
0.8548 High Similarity NPC478155
0.8548 High Similarity NPC475377
0.8548 High Similarity NPC476852
0.8548 High Similarity NPC45346
0.8547 High Similarity NPC259306
0.8547 High Similarity NPC470628
0.8547 High Similarity NPC207217
0.8547 High Similarity NPC474046
0.8537 High Similarity NPC476859
0.8534 High Similarity NPC477126
0.8525 High Similarity NPC181999
0.8522 High Similarity NPC146945
0.8522 High Similarity NPC171888
0.85 High Similarity NPC159456
0.85 High Similarity NPC4021
0.8487 Intermediate Similarity NPC211093
0.8487 Intermediate Similarity NPC473636
0.8487 Intermediate Similarity NPC230513
0.8487 Intermediate Similarity NPC469488
0.8487 Intermediate Similarity NPC77689
0.8487 Intermediate Similarity NPC473839
0.848 Intermediate Similarity NPC478150
0.848 Intermediate Similarity NPC478153
0.848 Intermediate Similarity NPC478152
0.8475 Intermediate Similarity NPC55296
0.8475 Intermediate Similarity NPC475809
0.8475 Intermediate Similarity NPC134430
0.8475 Intermediate Similarity NPC58662
0.8475 Intermediate Similarity NPC473968
0.8468 Intermediate Similarity NPC231529
0.8468 Intermediate Similarity NPC476854
0.8468 Intermediate Similarity NPC477196
0.8462 Intermediate Similarity NPC469877
0.8462 Intermediate Similarity NPC470919
0.8448 Intermediate Similarity NPC269530
0.8448 Intermediate Similarity NPC289312
0.8448 Intermediate Similarity NPC11252
0.8448 Intermediate Similarity NPC474516
0.8435 Intermediate Similarity NPC100908
0.843 Intermediate Similarity NPC269642
0.8421 Intermediate Similarity NPC289702
0.8421 Intermediate Similarity NPC208461
0.8421 Intermediate Similarity NPC293850
0.8417 Intermediate Similarity NPC472004
0.8417 Intermediate Similarity NPC478051
0.8417 Intermediate Similarity NPC268530
0.8417 Intermediate Similarity NPC154491
0.84 Intermediate Similarity NPC476855
0.84 Intermediate Similarity NPC477197
0.8387 Intermediate Similarity NPC477194
0.8387 Intermediate Similarity NPC477193
0.8387 Intermediate Similarity NPC477192
0.8387 Intermediate Similarity NPC475636
0.8387 Intermediate Similarity NPC477191
0.8387 Intermediate Similarity NPC477075
0.8387 Intermediate Similarity NPC477078
0.8387 Intermediate Similarity NPC475281
0.8387 Intermediate Similarity NPC329923
0.8387 Intermediate Similarity NPC295220
0.8387 Intermediate Similarity NPC188291
0.8376 Intermediate Similarity NPC198539
0.8376 Intermediate Similarity NPC51978
0.8374 Intermediate Similarity NPC293112
0.8374 Intermediate Similarity NPC473635
0.8374 Intermediate Similarity NPC285091
0.8374 Intermediate Similarity NPC87662
0.8362 Intermediate Similarity NPC201992
0.8362 Intermediate Similarity NPC474846
0.8362 Intermediate Similarity NPC469655
0.8362 Intermediate Similarity NPC469656
0.8362 Intermediate Similarity NPC157476
0.8361 Intermediate Similarity NPC11895
0.8359 Intermediate Similarity NPC243014
0.8348 Intermediate Similarity NPC42662
0.8333 Intermediate Similarity NPC100390
0.8333 Intermediate Similarity NPC254614
0.8333 Intermediate Similarity NPC144854
0.8333 Intermediate Similarity NPC42673
0.8333 Intermediate Similarity NPC3316
0.8333 Intermediate Similarity NPC476776
0.8333 Intermediate Similarity NPC477195
0.832 Intermediate Similarity NPC280029
0.832 Intermediate Similarity NPC141600
0.832 Intermediate Similarity NPC11577
0.832 Intermediate Similarity NPC82380
0.832 Intermediate Similarity NPC472267
0.832 Intermediate Similarity NPC88311
0.832 Intermediate Similarity NPC9470
0.832 Intermediate Similarity NPC115656
0.832 Intermediate Similarity NPC269484
0.832 Intermediate Similarity NPC477076
0.832 Intermediate Similarity NPC252289
0.832 Intermediate Similarity NPC273878
0.832 Intermediate Similarity NPC244296
0.832 Intermediate Similarity NPC97918
0.832 Intermediate Similarity NPC107536
0.832 Intermediate Similarity NPC54614
0.832 Intermediate Similarity NPC1314
0.832 Intermediate Similarity NPC477079
0.832 Intermediate Similarity NPC309096
0.832 Intermediate Similarity NPC305793
0.832 Intermediate Similarity NPC470913
0.832 Intermediate Similarity NPC252657
0.832 Intermediate Similarity NPC470912
0.832 Intermediate Similarity NPC470518
0.832 Intermediate Similarity NPC477077
0.8319 Intermediate Similarity NPC53396
0.8319 Intermediate Similarity NPC469684
0.8319 Intermediate Similarity NPC476713
0.8319 Intermediate Similarity NPC98249
0.8319 Intermediate Similarity NPC476712
0.8306 Intermediate Similarity NPC117702
0.8306 Intermediate Similarity NPC470882

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470779 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
0.8421 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.8211 Intermediate Similarity NPD8328 Phase 3
0.8175 Intermediate Similarity NPD7319 Approved
0.7967 Intermediate Similarity NPD6319 Approved
0.7937 Intermediate Similarity NPD7507 Approved
0.7812 Intermediate Similarity NPD7736 Approved
0.776 Intermediate Similarity NPD6921 Approved
0.7731 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7731 Intermediate Similarity NPD6373 Approved
0.7731 Intermediate Similarity NPD6372 Approved
0.7724 Intermediate Similarity NPD7115 Discovery
0.7724 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7717 Intermediate Similarity NPD7492 Approved
0.7686 Intermediate Similarity NPD8297 Approved
0.768 Intermediate Similarity NPD6054 Approved
0.768 Intermediate Similarity NPD6059 Approved
0.7667 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7656 Intermediate Similarity NPD6616 Approved
0.7647 Intermediate Similarity NPD6686 Approved
0.7627 Intermediate Similarity NPD5739 Approved
0.7627 Intermediate Similarity NPD7128 Approved
0.7627 Intermediate Similarity NPD6675 Approved
0.7627 Intermediate Similarity NPD6402 Approved
0.7603 Intermediate Similarity NPD6650 Approved
0.7603 Intermediate Similarity NPD6649 Approved
0.76 Intermediate Similarity NPD7516 Approved
0.7597 Intermediate Similarity NPD8293 Discontinued
0.7597 Intermediate Similarity NPD7078 Approved
0.7565 Intermediate Similarity NPD7638 Approved
0.7565 Intermediate Similarity NPD4225 Approved
0.7559 Intermediate Similarity NPD6370 Approved
0.752 Intermediate Similarity NPD7328 Approved
0.752 Intermediate Similarity NPD7327 Approved
0.75 Intermediate Similarity NPD6881 Approved
0.75 Intermediate Similarity NPD7320 Approved
0.75 Intermediate Similarity NPD6899 Approved
0.75 Intermediate Similarity NPD7640 Approved
0.75 Intermediate Similarity NPD7639 Approved
0.748 Intermediate Similarity NPD6015 Approved
0.748 Intermediate Similarity NPD6016 Approved
0.748 Intermediate Similarity NPD4632 Approved
0.7422 Intermediate Similarity NPD5988 Approved
0.7417 Intermediate Similarity NPD5701 Approved
0.7417 Intermediate Similarity NPD5697 Approved
0.7417 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7398 Intermediate Similarity NPD6882 Approved
0.7377 Intermediate Similarity NPD6883 Approved
0.7377 Intermediate Similarity NPD7290 Approved
0.7377 Intermediate Similarity NPD7102 Approved
0.7344 Intermediate Similarity NPD8378 Approved
0.7344 Intermediate Similarity NPD8513 Phase 3
0.7344 Intermediate Similarity NPD8515 Approved
0.7344 Intermediate Similarity NPD8380 Approved
0.7344 Intermediate Similarity NPD8517 Approved
0.7344 Intermediate Similarity NPD8335 Approved
0.7344 Intermediate Similarity NPD8516 Approved
0.7344 Intermediate Similarity NPD8379 Approved
0.7344 Intermediate Similarity NPD8296 Approved
0.7317 Intermediate Similarity NPD6869 Approved
0.7317 Intermediate Similarity NPD8130 Phase 1
0.7317 Intermediate Similarity NPD6847 Approved
0.7317 Intermediate Similarity NPD6617 Approved
0.7302 Intermediate Similarity NPD6009 Approved
0.7295 Intermediate Similarity NPD6012 Approved
0.7295 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7295 Intermediate Similarity NPD6013 Approved
0.7295 Intermediate Similarity NPD6014 Approved
0.7266 Intermediate Similarity NPD8377 Approved
0.7266 Intermediate Similarity NPD8294 Approved
0.7236 Intermediate Similarity NPD4634 Approved
0.7231 Intermediate Similarity NPD7604 Phase 2
0.7213 Intermediate Similarity NPD6011 Approved
0.7209 Intermediate Similarity NPD8033 Approved
0.7209 Intermediate Similarity NPD5983 Phase 2
0.72 Intermediate Similarity NPD8133 Approved
0.7179 Intermediate Similarity NPD7902 Approved
0.7177 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6033 Approved
0.7131 Intermediate Similarity NPD6412 Phase 2
0.7131 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7121 Intermediate Similarity NPD6336 Discontinued
0.7069 Intermediate Similarity NPD7748 Approved
0.7049 Intermediate Similarity NPD6008 Approved
0.7043 Intermediate Similarity NPD7515 Phase 2
0.704 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD6084 Phase 2
0.7034 Intermediate Similarity NPD6083 Phase 2
0.7034 Intermediate Similarity NPD4755 Approved
0.6985 Remote Similarity NPD7260 Phase 2
0.6975 Remote Similarity NPD5696 Approved
0.696 Remote Similarity NPD6371 Approved
0.6957 Remote Similarity NPD6698 Approved
0.6957 Remote Similarity NPD46 Approved
0.6953 Remote Similarity NPD6274 Approved
0.6947 Remote Similarity NPD7503 Approved
0.6942 Remote Similarity NPD5211 Phase 2
0.6942 Remote Similarity NPD7632 Discontinued
0.694 Remote Similarity NPD8074 Phase 3
0.6923 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6923 Remote Similarity NPD7101 Approved
0.6923 Remote Similarity NPD7900 Approved
0.6923 Remote Similarity NPD7100 Approved
0.6917 Remote Similarity NPD5286 Approved
0.6917 Remote Similarity NPD5285 Approved
0.6917 Remote Similarity NPD4700 Approved
0.6917 Remote Similarity NPD4696 Approved
0.686 Remote Similarity NPD5344 Discontinued
0.6857 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6846 Remote Similarity NPD6335 Approved
0.6829 Remote Similarity NPD5141 Approved
0.6818 Remote Similarity NPD6909 Approved
0.6818 Remote Similarity NPD6908 Approved
0.6812 Remote Similarity NPD6845 Suspended
0.6807 Remote Similarity NPD4697 Phase 3
0.6803 Remote Similarity NPD4633 Approved
0.6803 Remote Similarity NPD5226 Approved
0.6803 Remote Similarity NPD5225 Approved
0.6803 Remote Similarity NPD5224 Approved
0.678 Remote Similarity NPD5282 Discontinued
0.6774 Remote Similarity NPD4767 Approved
0.6774 Remote Similarity NPD4768 Approved
0.6769 Remote Similarity NPD6317 Approved
0.6748 Remote Similarity NPD5174 Approved
0.6748 Remote Similarity NPD5175 Approved
0.6724 Remote Similarity NPD5328 Approved
0.6723 Remote Similarity NPD5695 Phase 3
0.6723 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6721 Remote Similarity NPD5223 Approved
0.6719 Remote Similarity NPD6053 Discontinued
0.6718 Remote Similarity NPD6314 Approved
0.6718 Remote Similarity NPD6313 Approved
0.6696 Remote Similarity NPD3573 Approved
0.6695 Remote Similarity NPD6399 Phase 3
0.6692 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6692 Remote Similarity NPD6868 Approved
0.6667 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4729 Approved
0.6667 Remote Similarity NPD4730 Approved
0.6667 Remote Similarity NPD5221 Approved
0.6667 Remote Similarity NPD5222 Approved
0.6638 Remote Similarity NPD5737 Approved
0.6638 Remote Similarity NPD6672 Approved
0.6613 Remote Similarity NPD4754 Approved
0.6612 Remote Similarity NPD5173 Approved
0.661 Remote Similarity NPD8034 Phase 2
0.661 Remote Similarity NPD8035 Phase 2
0.661 Remote Similarity NPD7983 Approved
0.661 Remote Similarity NPD5693 Phase 1
0.661 Remote Similarity NPD6079 Approved
0.661 Remote Similarity NPD6411 Approved
0.6609 Remote Similarity NPD3618 Phase 1
0.6585 Remote Similarity NPD1700 Approved
0.6562 Remote Similarity NPD5247 Approved
0.6562 Remote Similarity NPD5249 Phase 3
0.6562 Remote Similarity NPD5248 Approved
0.6562 Remote Similarity NPD5250 Approved
0.6562 Remote Similarity NPD5251 Approved
0.6555 Remote Similarity NPD5778 Approved
0.6555 Remote Similarity NPD5779 Approved
0.6549 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6535 Remote Similarity NPD5128 Approved
0.6522 Remote Similarity NPD1694 Approved
0.6504 Remote Similarity NPD6648 Approved
0.6496 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6479 Remote Similarity NPD8415 Approved
0.6446 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6446 Remote Similarity NPD4629 Approved
0.6446 Remote Similarity NPD5210 Approved
0.6442 Remote Similarity NPD7799 Discontinued
0.6441 Remote Similarity NPD6673 Approved
0.6441 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6441 Remote Similarity NPD6101 Approved
0.6441 Remote Similarity NPD6080 Approved
0.6441 Remote Similarity NPD4753 Phase 2
0.6441 Remote Similarity NPD6904 Approved
0.6429 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6429 Remote Similarity NPD5956 Approved
0.6417 Remote Similarity NPD4202 Approved
0.6404 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6385 Remote Similarity NPD5217 Approved
0.6385 Remote Similarity NPD5216 Approved
0.6385 Remote Similarity NPD5215 Approved
0.6379 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6369 Remote Similarity NPD8407 Phase 2
0.6358 Remote Similarity NPD7236 Approved
0.635 Remote Similarity NPD6067 Discontinued
0.6345 Remote Similarity NPD6333 Approved
0.6345 Remote Similarity NPD6334 Approved
0.6333 Remote Similarity NPD7637 Suspended
0.6325 Remote Similarity NPD6409 Approved
0.6325 Remote Similarity NPD7521 Approved
0.6325 Remote Similarity NPD5330 Approved
0.6325 Remote Similarity NPD7146 Approved
0.6325 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6325 Remote Similarity NPD6684 Approved
0.6325 Remote Similarity NPD7334 Approved
0.6308 Remote Similarity NPD5169 Approved
0.6308 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6308 Remote Similarity NPD5135 Approved
0.6303 Remote Similarity NPD7285 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   46182898
ChEMBL   CHEMBL2228450
ZINC  

Physicochemical Properties

Molecular Weight:  608.25
ALogP:  -1.2614
MLogP:  3.33
XLogP:  0.697
# Rotatable Bonds:  18
Polar Surface Area:  192.19
# H-Bond Aceptor:  13
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  43

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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