Natural Product: NPC99182

Natural Product ID:  NPC99182
Common Name:   Jatrophone
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H24O3
Standard InCHIKey:  MJNNONLDVCCGCA-ZQHAHMAHSA-N
Standard InCHI:  InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6+,13-9-/t12-,20+/m0/s1
Canonical SMILES:  C[C@H]1C=C2[C@@]3(C1)OC(=C(C3=O)C)CC(/C=C/C(=O)/C(=C2)/C)(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
NPO28875 Mycobacterium aurum Species Mycobacteriaceae Bacteria UNPD*
NPO29268 Phyllanthus simplex Species Leiothrichidae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1160 Cell Line BJ Homo sapiens EC50 = 1925.8 nM 23747806
NPT71 Cell Line HEK293 Homo sapiens EC50 = 6091.3 nM 23747806
NPT65 Cell Line HepG2 Homo sapiens EC50 = 6091.3 nM 23747806
NPT80 Cell Line Raji Homo sapiens EC50 = 26041.7 nM 23747806
NPT485 Organism Plasmodium falciparum (isolate K1 / Thailand) Plasmodium falciparum K1 EC50 = 5411.1 nM 23747806
NPT6 Organism Plasmodium falciparum Plasmodium falciparum EC50 = 15015 nM 23747806
NPT492 Cell Line Caco-2 Homo sapiens Ratio = 1.5 23747806

  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 NPC99182 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
0.7529 Intermediate Similarity NPC288281
0.7436 Intermediate Similarity NPC470693
0.7368 Intermediate Similarity NPC470688
0.7361 Intermediate Similarity NPC474825
0.7273 Intermediate Similarity NPC291712
0.7273 Intermediate Similarity NPC191233
0.7273 Intermediate Similarity NPC472863
0.7229 Intermediate Similarity NPC180290
0.716 Intermediate Similarity NPC287878
0.7143 Intermediate Similarity NPC220766
0.7037 Intermediate Similarity NPC5734
0.7024 Intermediate Similarity NPC283087
0.7024 Intermediate Similarity NPC471225
0.7011 Intermediate Similarity NPC94200
0.7 Intermediate Similarity NPC232812
0.7 Intermediate Similarity NPC265574
0.6966 Remote Similarity NPC96621
0.6966 Remote Similarity NPC281172
0.6962 Remote Similarity NPC21998
0.6947 Remote Similarity NPC301596
0.6947 Remote Similarity NPC172998
0.6947 Remote Similarity NPC299396
0.6932 Remote Similarity NPC475083
0.6932 Remote Similarity NPC118423
0.6923 Remote Similarity NPC241507
0.6914 Remote Similarity NPC64234
0.6914 Remote Similarity NPC37929
0.6883 Remote Similarity NPC132243
0.6882 Remote Similarity NPC166110
0.6882 Remote Similarity NPC32944
0.6882 Remote Similarity NPC193396
0.6854 Remote Similarity NPC475100
0.6842 Remote Similarity NPC12727
0.6842 Remote Similarity NPC234339
0.6842 Remote Similarity NPC273197
0.6829 Remote Similarity NPC474539
0.6818 Remote Similarity NPC471326
0.6818 Remote Similarity NPC268122
0.6818 Remote Similarity NPC221231
0.6813 Remote Similarity NPC75315
0.6813 Remote Similarity NPC163016
0.6813 Remote Similarity NPC113370
0.6813 Remote Similarity NPC103743
0.6813 Remote Similarity NPC476079
0.6809 Remote Similarity NPC248193
0.6795 Remote Similarity NPC475618
0.679 Remote Similarity NPC476059
0.679 Remote Similarity NPC473603
0.6778 Remote Similarity NPC130030
0.6778 Remote Similarity NPC307112
0.6774 Remote Similarity NPC224270
0.6753 Remote Similarity NPC97322
0.6747 Remote Similarity NPC276336
0.6744 Remote Similarity NPC253749
0.6744 Remote Similarity NPC299235
0.6739 Remote Similarity NPC60765
0.6737 Remote Similarity NPC143210
0.6706 Remote Similarity NPC4509
0.6706 Remote Similarity NPC27205
0.6705 Remote Similarity NPC42470
0.6703 Remote Similarity NPC168248
0.6702 Remote Similarity NPC45579
0.6667 Remote Similarity NPC295347
0.6667 Remote Similarity NPC142159
0.6667 Remote Similarity NPC474490
0.6667 Remote Similarity NPC147438
0.6667 Remote Similarity NPC15499
0.6667 Remote Similarity NPC259599
0.6667 Remote Similarity NPC469679
0.6667 Remote Similarity NPC95364
0.6667 Remote Similarity NPC117746
0.6667 Remote Similarity NPC474758
0.6667 Remote Similarity NPC470256
0.6667 Remote Similarity NPC294434
0.6667 Remote Similarity NPC469851
0.6667 Remote Similarity NPC470686
0.6667 Remote Similarity NPC167256
0.6667 Remote Similarity NPC155849
0.6628 Remote Similarity NPC68156
0.6628 Remote Similarity NPC54996
0.6628 Remote Similarity NPC473825
0.6628 Remote Similarity NPC122264
0.6627 Remote Similarity NPC257618
0.6627 Remote Similarity NPC106309
0.66 Remote Similarity NPC140591
0.66 Remote Similarity NPC197835
0.66 Remote Similarity NPC291500
0.66 Remote Similarity NPC303653
0.66 Remote Similarity NPC189609
0.6596 Remote Similarity NPC306168
0.6596 Remote Similarity NPC49946
0.6588 Remote Similarity NPC329852
0.6575 Remote Similarity NPC45283
0.6575 Remote Similarity NPC296311
0.6562 Remote Similarity NPC477241
0.6559 Remote Similarity NPC469628
0.6559 Remote Similarity NPC469631
0.6559 Remote Similarity NPC469653
0.6559 Remote Similarity NPC475906
0.6559 Remote Similarity NPC471047
0.6556 Remote Similarity NPC474790
0.6556 Remote Similarity NPC474976
0.6552 Remote Similarity NPC471220
0.6548 Remote Similarity NPC215745
0.6548 Remote Similarity NPC12815
0.6548 Remote Similarity NPC238948
0.6531 Remote Similarity NPC208094
0.6526 Remote Similarity NPC32552
0.6517 Remote Similarity NPC475833
0.6517 Remote Similarity NPC78677
0.6517 Remote Similarity NPC59994
0.6517 Remote Similarity NPC325031
0.6512 Remote Similarity NPC110725
0.6512 Remote Similarity NPC26504
0.6512 Remote Similarity NPC123360
0.65 Remote Similarity NPC133904
0.65 Remote Similarity NPC131174
0.6494 Remote Similarity NPC259261
0.6489 Remote Similarity NPC474844
0.6484 Remote Similarity NPC238197
0.6477 Remote Similarity NPC264227
0.6477 Remote Similarity NPC472965
0.6477 Remote Similarity NPC471299
0.6477 Remote Similarity NPC178277
0.6477 Remote Similarity NPC63649
0.6465 Remote Similarity NPC54843
0.6463 Remote Similarity NPC469688
0.6458 Remote Similarity NPC1108
0.6456 Remote Similarity NPC44343
0.6456 Remote Similarity NPC179087
0.6456 Remote Similarity NPC210303
0.6456 Remote Similarity NPC322457
0.6452 Remote Similarity NPC478145
0.6444 Remote Similarity NPC173609
0.6444 Remote Similarity NPC16321
0.6437 Remote Similarity NPC316324
0.6437 Remote Similarity NPC57744
0.6437 Remote Similarity NPC53581
0.6437 Remote Similarity NPC103987
0.6436 Remote Similarity NPC25639
0.6429 Remote Similarity NPC181587
0.6429 Remote Similarity NPC474884
0.6421 Remote Similarity NPC253177
0.6421 Remote Similarity NPC213636
0.6421 Remote Similarity NPC38952
0.6421 Remote Similarity NPC471818
0.6421 Remote Similarity NPC280592
0.6421 Remote Similarity NPC212369
0.6413 Remote Similarity NPC161957
0.6413 Remote Similarity NPC471223
0.6413 Remote Similarity NPC474424
0.6413 Remote Similarity NPC67081
0.6413 Remote Similarity NPC471185
0.6413 Remote Similarity NPC33570
0.6413 Remote Similarity NPC215364
0.6413 Remote Similarity NPC21471
0.641 Remote Similarity NPC25853
0.6408 Remote Similarity NPC469852
0.6404 Remote Similarity NPC302426
0.64 Remote Similarity NPC478117
0.6395 Remote Similarity NPC475771
0.6395 Remote Similarity NPC469669
0.6395 Remote Similarity NPC469678
0.6395 Remote Similarity NPC68624
0.6392 Remote Similarity NPC476596
0.6386 Remote Similarity NPC474060
0.6383 Remote Similarity NPC26078
0.6383 Remote Similarity NPC472302
0.6383 Remote Similarity NPC471956
0.6383 Remote Similarity NPC475902
0.6383 Remote Similarity NPC473658
0.6383 Remote Similarity NPC196407
0.6375 Remote Similarity NPC150162
0.6374 Remote Similarity NPC16488
0.6374 Remote Similarity NPC215294
0.6374 Remote Similarity NPC193198
0.6364 Remote Similarity NPC239895
0.6364 Remote Similarity NPC23778
0.6364 Remote Similarity NPC266295
0.6364 Remote Similarity NPC469510
0.6364 Remote Similarity NPC128276
0.6364 Remote Similarity NPC94991
0.6354 Remote Similarity NPC471329
0.6354 Remote Similarity NPC296114
0.6353 Remote Similarity NPC153660
0.6351 Remote Similarity NPC37644
0.6346 Remote Similarity NPC470192
0.6344 Remote Similarity NPC261721
0.6344 Remote Similarity NPC279859
0.6344 Remote Similarity NPC107787
0.6344 Remote Similarity NPC38576
0.6344 Remote Similarity NPC234038
0.6341 Remote Similarity NPC194871
0.6337 Remote Similarity NPC206079
0.6333 Remote Similarity NPC474085
0.6333 Remote Similarity NPC474353
0.6333 Remote Similarity NPC471325
0.6329 Remote Similarity NPC294304
0.6329 Remote Similarity NPC151648
0.6329 Remote Similarity NPC228574

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC99182 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
0.7011 Intermediate Similarity NPD5209 Approved
0.6354 Remote Similarity NPD5694 Approved
0.6354 Remote Similarity NPD5693 Phase 1
0.6279 Remote Similarity NPD4058 Approved
0.625 Remote Similarity NPD5692 Phase 3
0.6224 Remote Similarity NPD5282 Discontinued
0.622 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6186 Remote Similarity NPD6050 Approved
0.6092 Remote Similarity NPD4687 Approved
0.6087 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6082 Remote Similarity NPD5207 Approved
0.6082 Remote Similarity NPD5785 Approved
0.6067 Remote Similarity NPD4756 Discovery
0.6064 Remote Similarity NPD1696 Phase 3
0.6047 Remote Similarity NPD5276 Approved
0.6023 Remote Similarity NPD8039 Approved
0.6 Remote Similarity NPD4694 Approved
0.6 Remote Similarity NPD5280 Approved
0.6 Remote Similarity NPD5690 Phase 2
0.5979 Remote Similarity NPD6080 Approved
0.5979 Remote Similarity NPD6904 Approved
0.5979 Remote Similarity NPD6673 Approved
0.5976 Remote Similarity NPD5325 Clinical (unspecified phase)
0.593 Remote Similarity NPD4691 Approved
0.5909 Remote Similarity NPD5733 Approved
0.5904 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5895 Remote Similarity NPD1694 Approved
0.5876 Remote Similarity NPD4518 Approved
0.587 Remote Similarity NPD8259 Clinical (unspecified phase)
0.587 Remote Similarity NPD4695 Discontinued
0.5851 Remote Similarity NPD7154 Phase 3
0.5842 Remote Similarity NPD5654 Approved
0.5842 Remote Similarity NPD1698 Clinical (unspecified phase)
0.5833 Remote Similarity NPD6098 Approved
0.5823 Remote Similarity NPD8779 Phase 3
0.5814 Remote Similarity NPD4137 Phase 3
0.5789 Remote Similarity NPD4197 Approved
0.5747 Remote Similarity NPD4747 Approved
0.5741 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5732 Remote Similarity NPD4191 Approved
0.5732 Remote Similarity NPD4194 Approved
0.5732 Remote Similarity NPD4193 Approved
0.5732 Remote Similarity NPD4192 Approved
0.5729 Remote Similarity NPD5329 Approved
0.5728 Remote Similarity NPD5959 Approved
0.5714 Remote Similarity NPD5737 Approved
0.5714 Remote Similarity NPD6672 Approved
0.5686 Remote Similarity NPD5695 Phase 3
0.5684 Remote Similarity NPD3527 Clinical (unspecified phase)
0.5684 Remote Similarity NPD5362 Discontinued
0.567 Remote Similarity NPD5279 Phase 3
0.567 Remote Similarity NPD4519 Discontinued
0.567 Remote Similarity NPD4623 Approved
0.5657 Remote Similarity NPD1695 Approved

Structure

External Identifiers

PubChem CID   6325446
ChEMBL   CHEMBL2402276
ZINC  

Physicochemical Properties

Molecular Weight:  312.17
ALogP:  2.4795
MLogP:  3.33
XLogP:  2.589
# Rotatable Bonds:  5
Polar Surface Area:  43.37
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  23

Download Data

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Structure MOL file  
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Biological Activities  
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