Natural Product: NPC110861

Natural Product ID:  NPC110861
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C35H52O7
Standard InCHIKey:  KPSMFSYYZXYOOL-XCLXVHELSA-N
Standard InCHI:  InChI=1S/C35H52O7/c1-20(2)17-25(36)42-27-26(37)29(3,4)18-22-21-9-10-24-32(8,31(21,7)13-15-34(22,27)28(38)39)12-11-23-30(5,6)35(40)16-14-33(23,24)19-41-35/h9,17,22-24,26-27,37,40H,10-16,18-19H2,1-8H3,(H,38,39)/t22-,23-,24-,26+,27+,31+,32+,33+,34-,35-/m0/s1
Canonical SMILES:  CC(=CC(=O)O[C@@H]1[C@@H](O)C(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@@](C1(C)C)(OC3)O)C)C(=O)O)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
NPO6442 Lippia turbinata Species Verbenaceae Eukaryota PMID[11170663]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 128000 nM 15568791

  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 NPC110861 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
0.9906 High Similarity NPC268954
0.972 High Similarity NPC44170
0.9151 High Similarity NPC475570
0.9065 High Similarity NPC473483
0.9052 High Similarity NPC470516
0.8929 High Similarity NPC473405
0.8909 High Similarity NPC48249
0.8898 High Similarity NPC477196
0.8879 High Similarity NPC88349
0.885 High Similarity NPC471548
0.8829 High Similarity NPC238935
0.8829 High Similarity NPC475208
0.8824 High Similarity NPC477197
0.8818 High Similarity NPC31839
0.8814 High Similarity NPC477078
0.8814 High Similarity NPC477193
0.8814 High Similarity NPC477194
0.8814 High Similarity NPC477075
0.8814 High Similarity NPC477191
0.8814 High Similarity NPC475281
0.8814 High Similarity NPC477192
0.8814 High Similarity NPC329923
0.8796 High Similarity NPC473586
0.8774 High Similarity NPC476890
0.8774 High Similarity NPC258547
0.8774 High Similarity NPC283343
0.8761 High Similarity NPC300419
0.875 High Similarity NPC476776
0.875 High Similarity NPC477195
0.8739 High Similarity NPC88311
0.8739 High Similarity NPC116794
0.8739 High Similarity NPC1046
0.8739 High Similarity NPC252289
0.8739 High Similarity NPC470913
0.8739 High Similarity NPC280029
0.8739 High Similarity NPC470518
0.8739 High Similarity NPC11577
0.8739 High Similarity NPC273878
0.8739 High Similarity NPC80843
0.8739 High Similarity NPC477079
0.8739 High Similarity NPC305793
0.8739 High Similarity NPC97918
0.8739 High Similarity NPC107536
0.8739 High Similarity NPC471967
0.8739 High Similarity NPC244296
0.8739 High Similarity NPC1314
0.8739 High Similarity NPC252657
0.8739 High Similarity NPC141600
0.8739 High Similarity NPC477077
0.8739 High Similarity NPC9470
0.8739 High Similarity NPC82380
0.8739 High Similarity NPC269484
0.8739 High Similarity NPC477076
0.8739 High Similarity NPC115656
0.8739 High Similarity NPC470912
0.8739 High Similarity NPC472267
0.8727 High Similarity NPC102914
0.8727 High Similarity NPC7870
0.8727 High Similarity NPC242611
0.8727 High Similarity NPC199457
0.8727 High Similarity NPC108709
0.8727 High Similarity NPC75747
0.8727 High Similarity NPC68419
0.8727 High Similarity NPC110139
0.8716 High Similarity NPC475263
0.8696 High Similarity NPC476150
0.8696 High Similarity NPC476127
0.8692 High Similarity NPC476889
0.8679 High Similarity NPC473160
0.8679 High Similarity NPC476888
0.8679 High Similarity NPC93744
0.8673 High Similarity NPC37134
0.8673 High Similarity NPC291903
0.8667 High Similarity NPC311178
0.8667 High Similarity NPC478155
0.8667 High Similarity NPC271610
0.8667 High Similarity NPC172374
0.8667 High Similarity NPC301639
0.8667 High Similarity NPC222951
0.8667 High Similarity NPC134914
0.8667 High Similarity NPC264566
0.8667 High Similarity NPC329993
0.8667 High Similarity NPC476074
0.8667 High Similarity NPC262796
0.8667 High Similarity NPC25998
0.8667 High Similarity NPC478064
0.8667 High Similarity NPC475377
0.8667 High Similarity NPC476775
0.8667 High Similarity NPC476780
0.8667 High Similarity NPC478065
0.8667 High Similarity NPC43589
0.8667 High Similarity NPC476774
0.8667 High Similarity NPC45346
0.8667 High Similarity NPC475167
0.8667 High Similarity NPC300655
0.8667 High Similarity NPC173435
0.8661 High Similarity NPC269315
0.8661 High Similarity NPC271138
0.8655 High Similarity NPC23020
0.8655 High Similarity NPC472268
0.8655 High Similarity NPC472269
0.8655 High Similarity NPC112492
0.8655 High Similarity NPC472270
0.8649 High Similarity NPC191763
0.8649 High Similarity NPC179434
0.8636 High Similarity NPC167383
0.8636 High Similarity NPC237503
0.8636 High Similarity NPC127853
0.8636 High Similarity NPC57362
0.8636 High Similarity NPC306746
0.8636 High Similarity NPC204407
0.8636 High Similarity NPC310546
0.8624 High Similarity NPC283849
0.8621 High Similarity NPC170084
0.8621 High Similarity NPC476204
0.8609 High Similarity NPC77689
0.8609 High Similarity NPC211093
0.8609 High Similarity NPC473636
0.8609 High Similarity NPC473839
0.8607 High Similarity NPC476778
0.8607 High Similarity NPC476777
0.8598 High Similarity NPC40918
0.8598 High Similarity NPC273668
0.8596 High Similarity NPC473824
0.8596 High Similarity NPC473968
0.8596 High Similarity NPC474483
0.8596 High Similarity NPC475119
0.8596 High Similarity NPC471547
0.8595 High Similarity NPC475444
0.8595 High Similarity NPC478152
0.8595 High Similarity NPC233223
0.8595 High Similarity NPC475177
0.8595 High Similarity NPC478154
0.8595 High Similarity NPC322904
0.8595 High Similarity NPC183816
0.8595 High Similarity NPC319719
0.8595 High Similarity NPC277212
0.8595 High Similarity NPC473679
0.8595 High Similarity NPC196874
0.8595 High Similarity NPC71391
0.8595 High Similarity NPC478150
0.8595 High Similarity NPC324933
0.8595 High Similarity NPC312650
0.8595 High Similarity NPC178264
0.8595 High Similarity NPC478153
0.8595 High Similarity NPC46823
0.8595 High Similarity NPC473918
0.8595 High Similarity NPC30279
0.8595 High Similarity NPC192765
0.8585 High Similarity NPC473576
0.8585 High Similarity NPC474190
0.8585 High Similarity NPC475156
0.8584 High Similarity NPC164389
0.8584 High Similarity NPC475633
0.8584 High Similarity NPC475486
0.8583 High Similarity NPC476966
0.8583 High Similarity NPC47995
0.8583 High Similarity NPC265841
0.8571 High Similarity NPC139894
0.8571 High Similarity NPC473383
0.8571 High Similarity NPC256798
0.8571 High Similarity NPC46388
0.8571 High Similarity NPC261935
0.8571 High Similarity NPC128925
0.8571 High Similarity NPC37739
0.8571 High Similarity NPC106112
0.8571 High Similarity NPC100383
0.8559 High Similarity NPC476880
0.8559 High Similarity NPC164194
0.8559 High Similarity NPC90856
0.8559 High Similarity NPC127056
0.8559 High Similarity NPC476886
0.8559 High Similarity NPC29069
0.8559 High Similarity NPC475296
0.8559 High Similarity NPC476883
0.8559 High Similarity NPC270667
0.8559 High Similarity NPC476885
0.8559 High Similarity NPC136877
0.8559 High Similarity NPC56713
0.8559 High Similarity NPC274507
0.8559 High Similarity NPC474589
0.8559 High Similarity NPC174679
0.8559 High Similarity NPC279554
0.8559 High Similarity NPC476882
0.8559 High Similarity NPC220984
0.8559 High Similarity NPC476884
0.8559 High Similarity NPC476887
0.8559 High Similarity NPC476881
0.8559 High Similarity NPC59804
0.8547 High Similarity NPC471965
0.8545 High Similarity NPC476123
0.8545 High Similarity NPC177246
0.8545 High Similarity NPC284807
0.8545 High Similarity NPC28198
0.8537 High Similarity NPC110700
0.8537 High Similarity NPC279915
0.8534 High Similarity NPC473130
0.8534 High Similarity NPC473645
0.8532 High Similarity NPC477877
0.8532 High Similarity NPC80566

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC110861 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
0.8475 Intermediate Similarity NPD8328 Phase 3
0.8224 Intermediate Similarity NPD7902 Approved
0.8142 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.812 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.8113 Intermediate Similarity NPD7748 Approved
0.8053 Intermediate Similarity NPD6686 Approved
0.7984 Intermediate Similarity NPD7319 Approved
0.7966 Intermediate Similarity NPD7115 Discovery
0.7944 Intermediate Similarity NPD7900 Approved
0.7944 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7925 Intermediate Similarity NPD7515 Phase 2
0.7886 Intermediate Similarity NPD7507 Approved
0.7826 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7818 Intermediate Similarity NPD4225 Approved
0.7818 Intermediate Similarity NPD7638 Approved
0.7769 Intermediate Similarity NPD8377 Approved
0.7769 Intermediate Similarity NPD8294 Approved
0.7748 Intermediate Similarity NPD7640 Approved
0.7748 Intermediate Similarity NPD7639 Approved
0.7739 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7712 Intermediate Similarity NPD8133 Approved
0.7705 Intermediate Similarity NPD8296 Approved
0.7705 Intermediate Similarity NPD8379 Approved
0.7705 Intermediate Similarity NPD8378 Approved
0.7705 Intermediate Similarity NPD8033 Approved
0.7705 Intermediate Similarity NPD8380 Approved
0.7705 Intermediate Similarity NPD8335 Approved
0.7686 Intermediate Similarity NPD7516 Approved
0.7652 Intermediate Similarity NPD6412 Phase 2
0.7607 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7603 Intermediate Similarity NPD7327 Approved
0.7603 Intermediate Similarity NPD7328 Approved
0.7561 Intermediate Similarity NPD8515 Approved
0.7561 Intermediate Similarity NPD8516 Approved
0.7561 Intermediate Similarity NPD8517 Approved
0.7561 Intermediate Similarity NPD8513 Phase 3
0.748 Intermediate Similarity NPD7736 Approved
0.7419 Intermediate Similarity NPD7503 Approved
0.735 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD8035 Phase 2
0.7273 Intermediate Similarity NPD8034 Phase 2
0.7266 Intermediate Similarity NPD8293 Discontinued
0.7244 Intermediate Similarity NPD7492 Approved
0.72 Intermediate Similarity NPD6054 Approved
0.72 Intermediate Similarity NPD6059 Approved
0.72 Intermediate Similarity NPD6319 Approved
0.719 Intermediate Similarity NPD8297 Approved
0.7188 Intermediate Similarity NPD6616 Approved
0.7182 Intermediate Similarity NPD6698 Approved
0.7182 Intermediate Similarity NPD46 Approved
0.7155 Intermediate Similarity NPD7632 Discontinued
0.7132 Intermediate Similarity NPD7078 Approved
0.7119 Intermediate Similarity NPD7128 Approved
0.7119 Intermediate Similarity NPD5739 Approved
0.7119 Intermediate Similarity NPD6675 Approved
0.7119 Intermediate Similarity NPD6402 Approved
0.7107 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7087 Intermediate Similarity NPD6370 Approved
0.7083 Intermediate Similarity NPD6372 Approved
0.7083 Intermediate Similarity NPD6373 Approved
0.7054 Intermediate Similarity NPD6399 Phase 3
0.7049 Intermediate Similarity NPD6882 Approved
0.7008 Intermediate Similarity NPD6016 Approved
0.7008 Intermediate Similarity NPD6921 Approved
0.7008 Intermediate Similarity NPD6015 Approved
0.7 Intermediate Similarity NPD6899 Approved
0.7 Intermediate Similarity NPD8074 Phase 3
0.7 Intermediate Similarity NPD6881 Approved
0.7 Intermediate Similarity NPD7320 Approved
0.6992 Remote Similarity NPD4632 Approved
0.6972 Remote Similarity NPD3618 Phase 1
0.6967 Remote Similarity NPD6649 Approved
0.6967 Remote Similarity NPD8130 Phase 1
0.6967 Remote Similarity NPD6650 Approved
0.6964 Remote Similarity NPD6411 Approved
0.696 Remote Similarity NPD6009 Approved
0.6953 Remote Similarity NPD5988 Approved
0.6952 Remote Similarity NPD7645 Phase 2
0.6923 Remote Similarity NPD5344 Discontinued
0.6917 Remote Similarity NPD5697 Approved
0.6917 Remote Similarity NPD5701 Approved
0.6903 Remote Similarity NPD5779 Approved
0.6903 Remote Similarity NPD5778 Approved
0.6885 Remote Similarity NPD4634 Approved
0.6885 Remote Similarity NPD6371 Approved
0.6885 Remote Similarity NPD7102 Approved
0.6885 Remote Similarity NPD7290 Approved
0.6885 Remote Similarity NPD6883 Approved
0.6881 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6847 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6829 Remote Similarity NPD6617 Approved
0.6829 Remote Similarity NPD6869 Approved
0.6829 Remote Similarity NPD6847 Approved
0.681 Remote Similarity NPD6084 Phase 2
0.681 Remote Similarity NPD6083 Phase 2
0.6803 Remote Similarity NPD6014 Approved
0.6803 Remote Similarity NPD6012 Approved
0.6803 Remote Similarity NPD6013 Approved
0.6786 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6786 Remote Similarity NPD6101 Approved
0.6786 Remote Similarity NPD5328 Approved
0.6777 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6759 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6757 Remote Similarity NPD3573 Approved
0.6752 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6727 Remote Similarity NPD1694 Approved
0.6721 Remote Similarity NPD6011 Approved
0.6694 Remote Similarity NPD6008 Approved
0.6694 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6692 Remote Similarity NPD6033 Approved
0.6667 Remote Similarity NPD7521 Approved
0.6667 Remote Similarity NPD4755 Approved
0.6667 Remote Similarity NPD7146 Approved
0.6667 Remote Similarity NPD5330 Approved
0.6667 Remote Similarity NPD7983 Approved
0.6667 Remote Similarity NPD6409 Approved
0.6667 Remote Similarity NPD7334 Approved
0.6667 Remote Similarity NPD6684 Approved
0.6667 Remote Similarity NPD6079 Approved
0.6641 Remote Similarity NPD7604 Phase 2
0.6641 Remote Similarity NPD6067 Discontinued
0.664 Remote Similarity NPD6053 Discontinued
0.6637 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6615 Remote Similarity NPD5983 Phase 2
0.661 Remote Similarity NPD5696 Approved
0.6609 Remote Similarity NPD4202 Approved
0.6583 Remote Similarity NPD5211 Phase 2
0.6581 Remote Similarity NPD4697 Phase 3
0.6579 Remote Similarity NPD7838 Discovery
0.6555 Remote Similarity NPD6648 Approved
0.6555 Remote Similarity NPD5285 Approved
0.6555 Remote Similarity NPD5286 Approved
0.6555 Remote Similarity NPD4700 Approved
0.6555 Remote Similarity NPD4696 Approved
0.6549 Remote Similarity NPD5737 Approved
0.6549 Remote Similarity NPD6903 Approved
0.6549 Remote Similarity NPD6672 Approved
0.6541 Remote Similarity NPD6336 Discontinued
0.6522 Remote Similarity NPD7637 Suspended
0.6518 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6496 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6496 Remote Similarity NPD5695 Phase 3
0.6496 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6486 Remote Similarity NPD3133 Approved
0.6486 Remote Similarity NPD3665 Phase 1
0.6486 Remote Similarity NPD3666 Approved
0.6486 Remote Similarity NPD4786 Approved
0.6484 Remote Similarity NPD6274 Approved
0.6475 Remote Similarity NPD5141 Approved
0.6462 Remote Similarity NPD7100 Approved
0.6462 Remote Similarity NPD7101 Approved
0.6455 Remote Similarity NPD3667 Approved
0.6446 Remote Similarity NPD5225 Approved
0.6446 Remote Similarity NPD5224 Approved
0.6446 Remote Similarity NPD4633 Approved
0.6446 Remote Similarity NPD5226 Approved
0.6441 Remote Similarity NPD5222 Approved
0.6441 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6441 Remote Similarity NPD5221 Approved
0.6441 Remote Similarity NPD7839 Suspended
0.6435 Remote Similarity NPD5785 Approved
0.6423 Remote Similarity NPD7260 Phase 2
0.6403 Remote Similarity NPD8415 Approved
0.6393 Remote Similarity NPD5175 Approved
0.6393 Remote Similarity NPD5174 Approved
0.6387 Remote Similarity NPD5173 Approved
0.6385 Remote Similarity NPD6335 Approved
0.6379 Remote Similarity NPD5693 Phase 1
0.637 Remote Similarity NPD7625 Phase 1
0.6364 Remote Similarity NPD5223 Approved
0.6364 Remote Similarity NPD6909 Approved
0.6364 Remote Similarity NPD6908 Approved
0.6357 Remote Similarity NPD6868 Approved
0.6357 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6348 Remote Similarity NPD4753 Phase 2
0.6341 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6339 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6312 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6308 Remote Similarity NPD6317 Approved
0.6303 Remote Similarity NPD7732 Phase 3
0.6303 Remote Similarity NPD7614 Phase 1
0.629 Remote Similarity NPD4767 Approved
0.629 Remote Similarity NPD4768 Approved
0.6273 Remote Similarity NPD7525 Registered
0.6271 Remote Similarity NPD5282 Discontinued
0.6269 Remote Similarity NPD7829 Approved
0.6269 Remote Similarity NPD7830 Approved
0.626 Remote Similarity NPD6313 Approved
0.626 Remote Similarity NPD6314 Approved
0.626 Remote Similarity NPD4754 Approved
0.6241 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6239 Remote Similarity NPD6115 Approved
0.6239 Remote Similarity NPD6114 Approved
0.6239 Remote Similarity NPD6697 Approved
0.6239 Remote Similarity NPD6118 Approved
0.6239 Remote Similarity NPD5284 Approved
0.6239 Remote Similarity NPD5281 Approved
0.6232 Remote Similarity NPD5956 Approved
0.6218 Remote Similarity NPD5210 Approved
0.6218 Remote Similarity NPD4629 Approved

Structure

External Identifiers

PubChem CID   21592381
ChEMBL   CHEMBL507346
ZINC  

Physicochemical Properties

Molecular Weight:  584.37
ALogP:  2.0882
MLogP:  4.54
XLogP:  6.23
# Rotatable Bonds:  15
Polar Surface Area:  113.29
# H-Bond Aceptor:  7
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  42

Download Data

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