Natural Product: NPC259306

Natural Product ID:  NPC259306
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C27H38O11
Standard InCHIKey:  DOBUSWRCXDWEOI-PZVJMJLASA-N
Standard InCHI:  InChI=1S/C27H38O11/c1-7-24(5,38-13(4)28)23(33)37-18-17-12(3)19(30)27(34)22-25(6)14(11(2)8-15(29)20(25)31)9-16(36-21(18)32)26(17,22)10-35-27/h8,12,14-20,22,29-31,34H,7,9-10H2,1-6H3/t12-,14+,15+,16-,17-,18-,19-,20-,22-,24+,25-,26+,27+/m1/s1
Canonical SMILES:  CC[C@@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=C[C@@H]([C@H]1O)O)C)C)(OC3)O)(OC(=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
NPO32507 odyendyea gabonensis Species Simaroubaceae Eukaryota PMID[20738103]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT90 Cell Line DU-145 Homo sapiens ED50 = 0.83 nM 20516285
NPT81 Cell Line A549 Homo sapiens ED50 = 3.6 nM 20614907
NPT2 Others Unspecified GI < 50 % 19013074
NPT91 Cell Line KB Homo sapiens ED50 = 0.67 nM 18782668

  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 NPC259306 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 NPC474046
1.0 High Similarity NPC470628
0.9906 High Similarity NPC470919
0.9906 High Similarity NPC469877
0.9717 High Similarity NPC302146
0.963 High Similarity NPC474734
0.945 High Similarity NPC152199
0.945 High Similarity NPC235539
0.945 High Similarity NPC134869
0.9434 High Similarity NPC143706
0.9434 High Similarity NPC472534
0.9364 High Similarity NPC473590
0.9358 High Similarity NPC474906
0.9358 High Similarity NPC18547
0.9298 High Similarity NPC470922
0.9286 High Similarity NPC109607
0.9286 High Similarity NPC107338
0.9279 High Similarity NPC470776
0.9279 High Similarity NPC297179
0.9266 High Similarity NPC51978
0.9196 High Similarity NPC475775
0.9196 High Similarity NPC476529
0.9189 High Similarity NPC473968
0.9189 High Similarity NPC176513
0.9189 High Similarity NPC470775
0.9174 High Similarity NPC289312
0.9174 High Similarity NPC11252
0.9115 High Similarity NPC112038
0.9099 High Similarity NPC328374
0.9099 High Similarity NPC40632
0.9099 High Similarity NPC96312
0.9099 High Similarity NPC251236
0.9083 High Similarity NPC201992
0.9043 High Similarity NPC67251
0.9027 High Similarity NPC122971
0.9009 High Similarity NPC473798
0.8938 High Similarity NPC204552
0.8938 High Similarity NPC188667
0.8919 High Similarity NPC49451
0.8899 High Similarity NPC141350
0.8839 High Similarity NPC472274
0.8814 High Similarity NPC470780
0.8807 High Similarity NPC293850
0.8803 High Similarity NPC476729
0.8772 High Similarity NPC17772
0.8772 High Similarity NPC251310
0.8761 High Similarity NPC179626
0.8718 High Similarity NPC91693
0.8718 High Similarity NPC18945
0.8718 High Similarity NPC105926
0.8718 High Similarity NPC265557
0.8716 High Similarity NPC230541
0.8707 High Similarity NPC477046
0.8707 High Similarity NPC102822
0.8696 High Similarity NPC469488
0.8684 High Similarity NPC287343
0.8684 High Similarity NPC470854
0.8684 High Similarity NPC309433
0.8684 High Similarity NPC97908
0.8684 High Similarity NPC474654
0.8684 High Similarity NPC122033
0.8661 High Similarity NPC474516
0.8661 High Similarity NPC174836
0.8644 High Similarity NPC24651
0.8632 High Similarity NPC312833
0.8624 High Similarity NPC127609
0.8584 High Similarity NPC208998
0.8584 High Similarity NPC7921
0.8583 High Similarity NPC188291
0.8559 High Similarity NPC478066
0.8547 High Similarity NPC470779
0.8547 High Similarity NPC75417
0.8545 High Similarity NPC144854
0.8545 High Similarity NPC3316
0.8545 High Similarity NPC293512
0.8534 High Similarity NPC470777
0.8532 High Similarity NPC475036
0.8532 High Similarity NPC258532
0.8525 High Similarity NPC102316
0.8522 High Similarity NPC470171
0.8509 High Similarity NPC475633
0.8509 High Similarity NPC181145
0.8509 High Similarity NPC117712
0.8496 Intermediate Similarity NPC472002
0.8487 Intermediate Similarity NPC470477
0.8475 Intermediate Similarity NPC473231
0.8475 Intermediate Similarity NPC249848
0.8475 Intermediate Similarity NPC222688
0.8475 Intermediate Similarity NPC40775
0.8475 Intermediate Similarity NPC235438
0.8475 Intermediate Similarity NPC107966
0.8468 Intermediate Similarity NPC192813
0.8468 Intermediate Similarity NPC277017
0.8468 Intermediate Similarity NPC154608
0.8462 Intermediate Similarity NPC471406
0.8455 Intermediate Similarity NPC478151
0.8448 Intermediate Similarity NPC276758
0.8448 Intermediate Similarity NPC286347
0.8448 Intermediate Similarity NPC18233
0.8443 Intermediate Similarity NPC264566
0.8443 Intermediate Similarity NPC478064
0.8443 Intermediate Similarity NPC478065
0.8443 Intermediate Similarity NPC173435
0.8443 Intermediate Similarity NPC329993
0.8443 Intermediate Similarity NPC301639
0.8443 Intermediate Similarity NPC475167
0.8443 Intermediate Similarity NPC262796
0.8443 Intermediate Similarity NPC134914
0.8443 Intermediate Similarity NPC475377
0.8443 Intermediate Similarity NPC172374
0.8443 Intermediate Similarity NPC476074
0.8443 Intermediate Similarity NPC45346
0.8435 Intermediate Similarity NPC173686
0.8435 Intermediate Similarity NPC16081
0.8421 Intermediate Similarity NPC311592
0.8421 Intermediate Similarity NPC271138
0.8421 Intermediate Similarity NPC269315
0.8421 Intermediate Similarity NPC75167
0.8417 Intermediate Similarity NPC225049
0.8407 Intermediate Similarity NPC263827
0.8407 Intermediate Similarity NPC285410
0.8407 Intermediate Similarity NPC250481
0.8407 Intermediate Similarity NPC157476
0.8407 Intermediate Similarity NPC475668
0.8407 Intermediate Similarity NPC146945
0.8407 Intermediate Similarity NPC475480
0.8407 Intermediate Similarity NPC171888
0.8407 Intermediate Similarity NPC473921
0.8403 Intermediate Similarity NPC281148
0.8403 Intermediate Similarity NPC30735
0.8403 Intermediate Similarity NPC235405
0.8403 Intermediate Similarity NPC227397
0.84 Intermediate Similarity NPC251998
0.8393 Intermediate Similarity NPC218853
0.839 Intermediate Similarity NPC473250
0.839 Intermediate Similarity NPC202051
0.8387 Intermediate Similarity NPC15215
0.8387 Intermediate Similarity NPC242486
0.8376 Intermediate Similarity NPC35405
0.8376 Intermediate Similarity NPC39211
0.8376 Intermediate Similarity NPC11551
0.8376 Intermediate Similarity NPC469945
0.8376 Intermediate Similarity NPC6377
0.8376 Intermediate Similarity NPC192791
0.8376 Intermediate Similarity NPC477071
0.8376 Intermediate Similarity NPC473884
0.8376 Intermediate Similarity NPC268958
0.8376 Intermediate Similarity NPC472949
0.8376 Intermediate Similarity NPC114441
0.8376 Intermediate Similarity NPC309780
0.8376 Intermediate Similarity NPC208381
0.8376 Intermediate Similarity NPC180550
0.8376 Intermediate Similarity NPC157868
0.8376 Intermediate Similarity NPC214484
0.8376 Intermediate Similarity NPC475171
0.8374 Intermediate Similarity NPC478153
0.8374 Intermediate Similarity NPC478154
0.8374 Intermediate Similarity NPC478150
0.8374 Intermediate Similarity NPC471855
0.8374 Intermediate Similarity NPC478152
0.8362 Intermediate Similarity NPC477116
0.8362 Intermediate Similarity NPC471547
0.8362 Intermediate Similarity NPC224121
0.8362 Intermediate Similarity NPC27999
0.8348 Intermediate Similarity NPC220293
0.8348 Intermediate Similarity NPC45218
0.8348 Intermediate Similarity NPC323821
0.8348 Intermediate Similarity NPC143268
0.8348 Intermediate Similarity NPC268238
0.8348 Intermediate Similarity NPC243354
0.8347 Intermediate Similarity NPC476008
0.8347 Intermediate Similarity NPC470882
0.8333 Intermediate Similarity NPC295885
0.8333 Intermediate Similarity NPC280782
0.8333 Intermediate Similarity NPC130427
0.8333 Intermediate Similarity NPC46388
0.8333 Intermediate Similarity NPC116794
0.8333 Intermediate Similarity NPC596
0.8333 Intermediate Similarity NPC269530
0.8333 Intermediate Similarity NPC140045
0.8333 Intermediate Similarity NPC23275
0.8333 Intermediate Similarity NPC37739
0.832 Intermediate Similarity NPC262813
0.8319 Intermediate Similarity NPC475563
0.8319 Intermediate Similarity NPC475134
0.8319 Intermediate Similarity NPC75747
0.8319 Intermediate Similarity NPC108709
0.8319 Intermediate Similarity NPC110139
0.8319 Intermediate Similarity NPC28532
0.8319 Intermediate Similarity NPC274507
0.8319 Intermediate Similarity NPC68419
0.8319 Intermediate Similarity NPC199457
0.8319 Intermediate Similarity NPC83005
0.8319 Intermediate Similarity NPC220984
0.8319 Intermediate Similarity NPC213952
0.8319 Intermediate Similarity NPC102914
0.8319 Intermediate Similarity NPC7870
0.8319 Intermediate Similarity NPC5103
0.8306 Intermediate Similarity NPC168879
0.8305 Intermediate Similarity NPC472257

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC259306 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
0.8205 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.8099 Intermediate Similarity NPD8328 Phase 3
0.7967 Intermediate Similarity NPD7507 Approved
0.7913 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7886 Intermediate Similarity NPD7492 Approved
0.7863 Intermediate Similarity NPD6882 Approved
0.7863 Intermediate Similarity NPD8297 Approved
0.7851 Intermediate Similarity NPD6059 Approved
0.7851 Intermediate Similarity NPD6319 Approved
0.7851 Intermediate Similarity NPD6054 Approved
0.784 Intermediate Similarity NPD7736 Approved
0.7826 Intermediate Similarity NPD6686 Approved
0.7826 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7823 Intermediate Similarity NPD6616 Approved
0.7807 Intermediate Similarity NPD7128 Approved
0.7807 Intermediate Similarity NPD5739 Approved
0.7807 Intermediate Similarity NPD6402 Approved
0.7807 Intermediate Similarity NPD6675 Approved
0.7787 Intermediate Similarity NPD8516 Approved
0.7787 Intermediate Similarity NPD8517 Approved
0.7787 Intermediate Similarity NPD8515 Approved
0.7787 Intermediate Similarity NPD8513 Phase 3
0.7778 Intermediate Similarity NPD7319 Approved
0.776 Intermediate Similarity NPD7078 Approved
0.776 Intermediate Similarity NPD8293 Discontinued
0.7759 Intermediate Similarity NPD6372 Approved
0.7759 Intermediate Similarity NPD6373 Approved
0.775 Intermediate Similarity NPD6009 Approved
0.7724 Intermediate Similarity NPD6370 Approved
0.7672 Intermediate Similarity NPD6881 Approved
0.7672 Intermediate Similarity NPD7320 Approved
0.7672 Intermediate Similarity NPD6899 Approved
0.7647 Intermediate Similarity NPD4632 Approved
0.7642 Intermediate Similarity NPD6015 Approved
0.7642 Intermediate Similarity NPD6016 Approved
0.7627 Intermediate Similarity NPD6649 Approved
0.7627 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7627 Intermediate Similarity NPD6650 Approved
0.7607 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7586 Intermediate Similarity NPD5697 Approved
0.7586 Intermediate Similarity NPD6412 Phase 2
0.7586 Intermediate Similarity NPD5701 Approved
0.7581 Intermediate Similarity NPD5988 Approved
0.7542 Intermediate Similarity NPD7290 Approved
0.7542 Intermediate Similarity NPD6883 Approved
0.7542 Intermediate Similarity NPD7102 Approved
0.75 Intermediate Similarity NPD8133 Approved
0.748 Intermediate Similarity NPD7516 Approved
0.7479 Intermediate Similarity NPD6617 Approved
0.7479 Intermediate Similarity NPD6869 Approved
0.7479 Intermediate Similarity NPD6847 Approved
0.7479 Intermediate Similarity NPD8130 Phase 1
0.7459 Intermediate Similarity NPD7115 Discovery
0.7458 Intermediate Similarity NPD6014 Approved
0.7458 Intermediate Similarity NPD6012 Approved
0.7458 Intermediate Similarity NPD6013 Approved
0.7398 Intermediate Similarity NPD7327 Approved
0.7398 Intermediate Similarity NPD7328 Approved
0.7395 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD7604 Phase 2
0.7373 Intermediate Similarity NPD6011 Approved
0.7368 Intermediate Similarity NPD7640 Approved
0.7368 Intermediate Similarity NPD7639 Approved
0.736 Intermediate Similarity NPD8033 Approved
0.736 Intermediate Similarity NPD5983 Phase 2
0.7344 Intermediate Similarity NPD8074 Phase 3
0.7333 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.7287 Intermediate Similarity NPD6033 Approved
0.7281 Intermediate Similarity NPD7638 Approved
0.7281 Intermediate Similarity NPD4225 Approved
0.728 Intermediate Similarity NPD8377 Approved
0.728 Intermediate Similarity NPD8294 Approved
0.7266 Intermediate Similarity NPD6336 Discontinued
0.7241 Intermediate Similarity NPD5211 Phase 2
0.7222 Intermediate Similarity NPD8379 Approved
0.7222 Intermediate Similarity NPD8378 Approved
0.7222 Intermediate Similarity NPD8296 Approved
0.7222 Intermediate Similarity NPD6921 Approved
0.7222 Intermediate Similarity NPD8380 Approved
0.7222 Intermediate Similarity NPD8335 Approved
0.7222 Intermediate Similarity NPD7503 Approved
0.7203 Intermediate Similarity NPD6008 Approved
0.7193 Intermediate Similarity NPD6084 Phase 2
0.7193 Intermediate Similarity NPD4755 Approved
0.7193 Intermediate Similarity NPD6083 Phase 2
0.7143 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5778 Approved
0.7143 Intermediate Similarity NPD5779 Approved
0.7143 Intermediate Similarity NPD6399 Phase 3
0.7119 Intermediate Similarity NPD5141 Approved
0.7107 Intermediate Similarity NPD4634 Approved
0.7097 Intermediate Similarity NPD6274 Approved
0.708 Intermediate Similarity NPD7748 Approved
0.7069 Intermediate Similarity NPD5285 Approved
0.7069 Intermediate Similarity NPD4700 Approved
0.7069 Intermediate Similarity NPD5286 Approved
0.7069 Intermediate Similarity NPD4696 Approved
0.7063 Intermediate Similarity NPD7100 Approved
0.7063 Intermediate Similarity NPD7101 Approved
0.7054 Intermediate Similarity NPD7515 Phase 2
0.7054 Intermediate Similarity NPD6411 Approved
0.7054 Intermediate Similarity NPD7983 Approved
0.7043 Intermediate Similarity NPD7902 Approved
0.6984 Remote Similarity NPD6335 Approved
0.6964 Remote Similarity NPD6698 Approved
0.6964 Remote Similarity NPD46 Approved
0.6953 Remote Similarity NPD6909 Approved
0.6953 Remote Similarity NPD6908 Approved
0.6949 Remote Similarity NPD5226 Approved
0.6949 Remote Similarity NPD5225 Approved
0.6949 Remote Similarity NPD4633 Approved
0.6949 Remote Similarity NPD5224 Approved
0.6917 Remote Similarity NPD4767 Approved
0.6917 Remote Similarity NPD4768 Approved
0.6905 Remote Similarity NPD6317 Approved
0.6891 Remote Similarity NPD5174 Approved
0.6891 Remote Similarity NPD5175 Approved
0.6875 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6875 Remote Similarity NPD5328 Approved
0.6875 Remote Similarity NPD6101 Approved
0.687 Remote Similarity NPD5695 Phase 3
0.6864 Remote Similarity NPD5344 Discontinued
0.6864 Remote Similarity NPD5223 Approved
0.6855 Remote Similarity NPD6053 Discontinued
0.685 Remote Similarity NPD6313 Approved
0.685 Remote Similarity NPD6314 Approved
0.6847 Remote Similarity NPD3573 Approved
0.6838 Remote Similarity NPD5696 Approved
0.6825 Remote Similarity NPD6868 Approved
0.681 Remote Similarity NPD5220 Clinical (unspecified phase)
0.681 Remote Similarity NPD5222 Approved
0.681 Remote Similarity NPD4697 Phase 3
0.681 Remote Similarity NPD5221 Approved
0.6807 Remote Similarity NPD7632 Discontinued
0.6803 Remote Similarity NPD4729 Approved
0.6803 Remote Similarity NPD4730 Approved
0.6786 Remote Similarity NPD6672 Approved
0.6786 Remote Similarity NPD5737 Approved
0.6783 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6783 Remote Similarity NPD7900 Approved
0.6754 Remote Similarity NPD6079 Approved
0.6754 Remote Similarity NPD8034 Phase 2
0.6754 Remote Similarity NPD8035 Phase 2
0.6752 Remote Similarity NPD5173 Approved
0.675 Remote Similarity NPD4754 Approved
0.6741 Remote Similarity NPD7260 Phase 2
0.6727 Remote Similarity NPD4786 Approved
0.6721 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6718 Remote Similarity NPD6067 Discontinued
0.6697 Remote Similarity NPD3667 Approved
0.6696 Remote Similarity NPD7524 Approved
0.6694 Remote Similarity NPD5251 Approved
0.6694 Remote Similarity NPD5248 Approved
0.6694 Remote Similarity NPD5249 Phase 3
0.6694 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6694 Remote Similarity NPD5247 Approved
0.6694 Remote Similarity NPD5250 Approved
0.6692 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7839 Suspended
0.6667 Remote Similarity NPD5128 Approved
0.6667 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6609 Remote Similarity NPD7637 Suspended
0.6607 Remote Similarity NPD3618 Phase 1
0.6607 Remote Similarity NPD6098 Approved
0.6579 Remote Similarity NPD6904 Approved
0.6579 Remote Similarity NPD6080 Approved
0.6579 Remote Similarity NPD6673 Approved
0.6579 Remote Similarity NPD4753 Phase 2
0.6569 Remote Similarity NPD6845 Suspended
0.656 Remote Similarity NPD6371 Approved
0.6555 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6552 Remote Similarity NPD4202 Approved
0.6544 Remote Similarity NPD5956 Approved
0.6508 Remote Similarity NPD5216 Approved
0.6508 Remote Similarity NPD5215 Approved
0.6508 Remote Similarity NPD5217 Approved
0.65 Remote Similarity NPD7966 Clinical (unspecified phase)
0.65 Remote Similarity NPD6648 Approved
0.6496 Remote Similarity NPD5282 Discontinued
0.6491 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6475 Remote Similarity NPD8415 Approved
0.6466 Remote Similarity NPD5693 Phase 1
0.646 Remote Similarity NPD6684 Approved
0.646 Remote Similarity NPD5330 Approved
0.646 Remote Similarity NPD7334 Approved
0.646 Remote Similarity NPD7521 Approved
0.646 Remote Similarity NPD7146 Approved
0.646 Remote Similarity NPD6409 Approved
0.6441 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6435 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6429 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6429 Remote Similarity NPD5135 Approved
0.6429 Remote Similarity NPD5169 Approved
0.6429 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6422 Remote Similarity NPD7645 Phase 2
0.6378 Remote Similarity NPD5127 Approved
0.6364 Remote Similarity NPD7525 Registered
0.6348 Remote Similarity NPD6903 Approved
0.6339 Remote Similarity NPD6695 Phase 3

Structure

External Identifiers

PubChem CID   49866282
ChEMBL   CHEMBL1224741
ZINC  

Physicochemical Properties

Molecular Weight:  538.24
ALogP:  -1.7584
MLogP:  3.22
XLogP:  0.906
# Rotatable Bonds:  16
Polar Surface Area:  169.05
# H-Bond Aceptor:  11
# H-Bond Donor:  4
# Rings:  5
# Heavy Atoms:  38

Download Data

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