Natural Product: NPC5734

Natural Product ID:  NPC5734
Common Name:   1-((5Ar,8As)-2,2,5A,8A-Tetramethyl-5,5A,6,7,8,8A-Hexahydro-2H-Indeno[4,5-B]Furan-4(3H)-Ylidene)Propan-2-One
IUPAC Name:   (1E)-1-[(5aR,8aS)-2,2,5a,8a-tetramethyl-5,6,7,8-tetrahydro-3H-cyclopenta[g][1]benzofuran-4-ylidene]propan-2-one
Synonyms:  
Molecular Formula:   C18H26O2
Standard InCHIKey:  XHMJUNQEHUQUOV-LJXZRRFRSA-N
Standard InCHI:  InChI=1S/C18H26O2/c1-12(19)9-13-10-17(4)7-6-8-18(17,5)15-14(13)11-16(2,3)20-15/h9H,6-8,10-11H2,1-5H3/b13-9+/t17-,18-/m1/s1
Canonical SMILES:  CC(=O)/C=C/1C[C@@]2(C)CCC[C@@]2(C2=C1CC(O2)(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
NPO27646 Cystoseira baccata Species Sargassaceae Eukaryota PMID[18980381]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium MIC > 100 ug/ml 8496706
NPT6359 Organism Polaribacter irgensii Polaribacter irgensii MIC > 100 ug/ml 21783369
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC > 100 ug/ml 14664515
NPT6357 Organism Pseudoalteromonas elyakovii Pseudoalteromonas elyakovii MIC > 100 ug/ml 19188388
NPT6384 Organism Vibrio aestuarianus Vibrio aestuarianus MIC > 100 ug/ml 19188388
NPT6233 Organism Sargassum muticum Sargassum muticum IC50 > 100 ug/ml 24547740
NPT2 Others Unspecified IC50 = 2.5 ug/ml 24547740
NPT6641 Organism Ulva intestinalis Ulva intestinalis IC50 = 2.5 ug/ml 24547740
NPT19 Organism Escherichia coli Escherichia coli MIC > 100 ug/ml 10.6019/CHEMBL1201861

  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 NPC5734 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
0.7375 Intermediate Similarity NPC170561
0.7342 Intermediate Similarity NPC54996
0.7333 Intermediate Similarity NPC232812
0.7237 Intermediate Similarity NPC37929
0.7237 Intermediate Similarity NPC64234
0.7209 Intermediate Similarity NPC471956
0.7179 Intermediate Similarity NPC167049
0.7179 Intermediate Similarity NPC469691
0.7143 Intermediate Similarity NPC144627
0.7125 Intermediate Similarity NPC283087
0.7037 Intermediate Similarity NPC99182
0.7037 Intermediate Similarity NPC469996
0.7024 Intermediate Similarity NPC288281
0.6933 Remote Similarity NPC176171
0.6914 Remote Similarity NPC219809
0.6889 Remote Similarity NPC472954
0.6882 Remote Similarity NPC181147
0.6875 Remote Similarity NPC475771
0.6875 Remote Similarity NPC469678
0.6875 Remote Similarity NPC469669
0.686 Remote Similarity NPC307112
0.6857 Remote Similarity NPC141699
0.6854 Remote Similarity NPC212369
0.6835 Remote Similarity NPC92909
0.6835 Remote Similarity NPC107783
0.6829 Remote Similarity NPC478246
0.6829 Remote Similarity NPC189485
0.6829 Remote Similarity NPC478247
0.6824 Remote Similarity NPC193198
0.6818 Remote Similarity NPC472302
0.6806 Remote Similarity NPC259261
0.6786 Remote Similarity NPC474085
0.6786 Remote Similarity NPC478262
0.6782 Remote Similarity NPC470345
0.6778 Remote Similarity NPC2882
0.6761 Remote Similarity NPC165808
0.6757 Remote Similarity NPC165695
0.6757 Remote Similarity NPC32285
0.6747 Remote Similarity NPC44083
0.6747 Remote Similarity NPC153987
0.6711 Remote Similarity NPC191233
0.6711 Remote Similarity NPC92327
0.6709 Remote Similarity NPC474539
0.6709 Remote Similarity NPC181587
0.6709 Remote Similarity NPC181204
0.6707 Remote Similarity NPC473825
0.6706 Remote Similarity NPC327969
0.6706 Remote Similarity NPC193347
0.6706 Remote Similarity NPC321289
0.6706 Remote Similarity NPC471218
0.6705 Remote Similarity NPC113370
0.6705 Remote Similarity NPC476079
0.6705 Remote Similarity NPC103743
0.6703 Remote Similarity NPC1108
0.6667 Remote Similarity NPC251435
0.6667 Remote Similarity NPC140233
0.6667 Remote Similarity NPC470693
0.6667 Remote Similarity NPC471185
0.6667 Remote Similarity NPC94991
0.6667 Remote Similarity NPC280592
0.6667 Remote Similarity NPC113639
0.6667 Remote Similarity NPC253177
0.6667 Remote Similarity NPC212210
0.6667 Remote Similarity NPC295777
0.6667 Remote Similarity NPC323765
0.6667 Remote Similarity NPC287744
0.6667 Remote Similarity NPC213636
0.6667 Remote Similarity NPC69898
0.6667 Remote Similarity NPC133652
0.6667 Remote Similarity NPC266295
0.6667 Remote Similarity NPC139397
0.6667 Remote Similarity NPC22301
0.663 Remote Similarity NPC120351
0.663 Remote Similarity NPC166143
0.663 Remote Similarity NPC477241
0.663 Remote Similarity NPC471994
0.663 Remote Similarity NPC56525
0.6629 Remote Similarity NPC320665
0.6629 Remote Similarity NPC58532
0.6629 Remote Similarity NPC472677
0.6629 Remote Similarity NPC60765
0.6629 Remote Similarity NPC241507
0.6628 Remote Similarity NPC475083
0.6628 Remote Similarity NPC30502
0.6628 Remote Similarity NPC108045
0.6628 Remote Similarity NPC475622
0.6627 Remote Similarity NPC474056
0.6627 Remote Similarity NPC471220
0.6627 Remote Similarity NPC23778
0.6625 Remote Similarity NPC16349
0.6625 Remote Similarity NPC222244
0.6623 Remote Similarity NPC176107
0.6622 Remote Similarity NPC228574
0.6622 Remote Similarity NPC294304
0.6593 Remote Similarity NPC166110
0.6593 Remote Similarity NPC471329
0.6593 Remote Similarity NPC478243
0.6593 Remote Similarity NPC296114
0.6593 Remote Similarity NPC478244
0.6593 Remote Similarity NPC190442
0.6593 Remote Similarity NPC472705
0.6591 Remote Similarity NPC195640
0.6591 Remote Similarity NPC203795
0.6591 Remote Similarity NPC470346
0.6591 Remote Similarity NPC471219
0.6588 Remote Similarity NPC6434
0.6588 Remote Similarity NPC136150
0.6588 Remote Similarity NPC121984
0.6588 Remote Similarity NPC477372
0.6588 Remote Similarity NPC474353
0.6588 Remote Similarity NPC225515
0.6585 Remote Similarity NPC26504
0.6585 Remote Similarity NPC226242
0.6585 Remote Similarity NPC474463
0.6582 Remote Similarity NPC265782
0.6582 Remote Similarity NPC251929
0.6582 Remote Similarity NPC316029
0.6582 Remote Similarity NPC2634
0.6582 Remote Similarity NPC307176
0.6582 Remote Similarity NPC260040
0.6579 Remote Similarity NPC220766
0.6575 Remote Similarity NPC5698
0.6559 Remote Similarity NPC295347
0.6559 Remote Similarity NPC171395
0.6556 Remote Similarity NPC95364
0.6556 Remote Similarity NPC210216
0.6556 Remote Similarity NPC142159
0.6556 Remote Similarity NPC177141
0.6556 Remote Similarity NPC305039
0.6552 Remote Similarity NPC53385
0.6552 Remote Similarity NPC320801
0.6552 Remote Similarity NPC472265
0.6552 Remote Similarity NPC475100
0.6552 Remote Similarity NPC144258
0.6552 Remote Similarity NPC474693
0.6552 Remote Similarity NPC33913
0.6548 Remote Similarity NPC27817
0.6548 Remote Similarity NPC469690
0.6543 Remote Similarity NPC102463
0.6543 Remote Similarity NPC147438
0.6543 Remote Similarity NPC474796
0.6543 Remote Similarity NPC329090
0.6543 Remote Similarity NPC27395
0.6543 Remote Similarity NPC474797
0.6543 Remote Similarity NPC22134
0.6543 Remote Similarity NPC329866
0.6538 Remote Similarity NPC469688
0.6531 Remote Similarity NPC472822
0.6531 Remote Similarity NPC200861
0.6522 Remote Similarity NPC242637
0.6522 Remote Similarity NPC248193
0.6522 Remote Similarity NPC229976
0.6517 Remote Similarity NPC23622
0.6517 Remote Similarity NPC136548
0.6517 Remote Similarity NPC181327
0.6517 Remote Similarity NPC38885
0.6512 Remote Similarity NPC477271
0.6512 Remote Similarity NPC5985
0.6512 Remote Similarity NPC477270
0.6512 Remote Similarity NPC268122
0.6512 Remote Similarity NPC477269
0.6512 Remote Similarity NPC129080
0.6512 Remote Similarity NPC320514
0.6506 Remote Similarity NPC472300
0.6506 Remote Similarity NPC471225
0.65 Remote Similarity NPC54123
0.65 Remote Similarity NPC84790
0.6494 Remote Similarity NPC116013
0.6489 Remote Similarity NPC260796
0.6489 Remote Similarity NPC472733
0.6489 Remote Similarity NPC472734
0.6486 Remote Similarity NPC25853
0.6486 Remote Similarity NPC252809
0.6486 Remote Similarity NPC323153
0.6486 Remote Similarity NPC135648
0.6484 Remote Similarity NPC223093
0.6484 Remote Similarity NPC474842
0.6484 Remote Similarity NPC475965
0.6484 Remote Similarity NPC478258
0.6484 Remote Similarity NPC273199
0.6484 Remote Similarity NPC478257
0.6484 Remote Similarity NPC38952
0.6477 Remote Similarity NPC474694
0.6477 Remote Similarity NPC469948
0.6477 Remote Similarity NPC470223
0.6477 Remote Similarity NPC8518
0.6477 Remote Similarity NPC472442
0.6477 Remote Similarity NPC473659
0.6477 Remote Similarity NPC132228
0.6477 Remote Similarity NPC189311
0.6477 Remote Similarity NPC6185
0.6477 Remote Similarity NPC263997
0.6477 Remote Similarity NPC470177
0.6477 Remote Similarity NPC475860
0.6477 Remote Similarity NPC241512
0.6477 Remote Similarity NPC470048
0.6471 Remote Similarity NPC471656
0.6471 Remote Similarity NPC108955
0.6471 Remote Similarity NPC268827
0.6471 Remote Similarity NPC47747

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC5734 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
0.7045 Intermediate Similarity NPD5207 Approved
0.6951 Remote Similarity NPD4195 Approved
0.6854 Remote Similarity NPD5692 Phase 3
0.6782 Remote Similarity NPD4694 Approved
0.6782 Remote Similarity NPD5280 Approved
0.6778 Remote Similarity NPD6050 Approved
0.6778 Remote Similarity NPD5694 Approved
0.675 Remote Similarity NPD4687 Approved
0.675 Remote Similarity NPD5733 Approved
0.675 Remote Similarity NPD4058 Approved
0.6709 Remote Similarity NPD5276 Approved
0.6706 Remote Similarity NPD4223 Phase 3
0.6706 Remote Similarity NPD4221 Approved
0.6667 Remote Similarity NPD4137 Phase 3
0.6629 Remote Similarity NPD5208 Approved
0.6629 Remote Similarity NPD4518 Approved
0.6629 Remote Similarity NPD6903 Approved
0.6591 Remote Similarity NPD7334 Approved
0.6591 Remote Similarity NPD6409 Approved
0.6591 Remote Similarity NPD5330 Approved
0.6591 Remote Similarity NPD7146 Approved
0.6591 Remote Similarity NPD6684 Approved
0.6591 Remote Similarity NPD7521 Approved
0.6582 Remote Similarity NPD4747 Approved
0.6582 Remote Similarity NPD4691 Approved
0.6556 Remote Similarity NPD6904 Approved
0.6556 Remote Similarity NPD6673 Approved
0.6556 Remote Similarity NPD6080 Approved
0.6552 Remote Similarity NPD4197 Approved
0.6543 Remote Similarity NPD6926 Approved
0.6543 Remote Similarity NPD6924 Approved
0.6494 Remote Similarity NPD7331 Phase 2
0.6477 Remote Similarity NPD5329 Approved
0.6452 Remote Similarity NPD6001 Approved
0.6444 Remote Similarity NPD6672 Approved
0.6444 Remote Similarity NPD5737 Approved
0.6444 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6429 Remote Similarity NPD3617 Approved
0.6413 Remote Similarity NPD5284 Approved
0.6413 Remote Similarity NPD5693 Phase 1
0.6413 Remote Similarity NPD5281 Approved
0.6404 Remote Similarity NPD4689 Approved
0.6404 Remote Similarity NPD4690 Approved
0.6404 Remote Similarity NPD4688 Approved
0.6404 Remote Similarity NPD5279 Phase 3
0.6404 Remote Similarity NPD4138 Approved
0.6404 Remote Similarity NPD4693 Phase 3
0.6404 Remote Similarity NPD5690 Phase 2
0.6404 Remote Similarity NPD6098 Approved
0.6404 Remote Similarity NPD5205 Approved
0.6386 Remote Similarity NPD6933 Approved
0.6383 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6383 Remote Similarity NPD5654 Approved
0.6364 Remote Similarity NPD3133 Approved
0.6364 Remote Similarity NPD3665 Phase 1
0.6364 Remote Similarity NPD3666 Approved
0.6341 Remote Similarity NPD4785 Approved
0.6341 Remote Similarity NPD4784 Approved
0.6322 Remote Similarity NPD3667 Approved
0.6304 Remote Similarity NPD4096 Approved
0.6296 Remote Similarity NPD4243 Approved
0.6292 Remote Similarity NPD1696 Phase 3
0.6282 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6279 Remote Similarity NPD4695 Discontinued
0.6277 Remote Similarity NPD5282 Discontinued
0.625 Remote Similarity NPD6923 Approved
0.625 Remote Similarity NPD5959 Approved
0.625 Remote Similarity NPD6922 Approved
0.625 Remote Similarity NPD6695 Phase 3
0.6222 Remote Similarity NPD3618 Phase 1
0.6222 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6211 Remote Similarity NPD5695 Phase 3
0.6196 Remote Similarity NPD4753 Phase 2
0.619 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6184 Remote Similarity NPD4194 Approved
0.6184 Remote Similarity NPD4191 Approved
0.6184 Remote Similarity NPD4192 Approved
0.6184 Remote Similarity NPD4193 Approved
0.618 Remote Similarity NPD4786 Approved
0.618 Remote Similarity NPD3668 Phase 3
0.618 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6173 Remote Similarity NPD7143 Approved
0.6173 Remote Similarity NPD7144 Approved
0.617 Remote Similarity NPD5133 Approved
0.6154 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6154 Remote Similarity NPD3573 Approved
0.6125 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6118 Remote Similarity NPD6932 Approved
0.6098 Remote Similarity NPD7151 Approved
0.6098 Remote Similarity NPD7152 Approved
0.6098 Remote Similarity NPD7150 Approved
0.6092 Remote Similarity NPD6931 Approved
0.6092 Remote Similarity NPD6930 Phase 2
0.6082 Remote Similarity NPD6084 Phase 2
0.6082 Remote Similarity NPD6083 Phase 2
0.6071 Remote Similarity NPD5275 Approved
0.6071 Remote Similarity NPD7339 Approved
0.6071 Remote Similarity NPD4190 Phase 3
0.6071 Remote Similarity NPD8039 Approved
0.6071 Remote Similarity NPD6942 Approved
0.6067 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6044 Remote Similarity NPD4623 Approved
0.6044 Remote Similarity NPD4519 Discontinued
0.6026 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6022 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6022 Remote Similarity NPD6051 Approved
0.6022 Remote Similarity NPD5328 Approved
0.602 Remote Similarity NPD5696 Approved
0.6 Remote Similarity NPD4202 Approved
0.6 Remote Similarity NPD287 Approved
0.6 Remote Similarity NPD6399 Phase 3
0.598 Remote Similarity NPD6008 Approved
0.5978 Remote Similarity NPD7524 Approved
0.5978 Remote Similarity NPD7750 Discontinued
0.5977 Remote Similarity NPD6683 Phase 2
0.5977 Remote Similarity NPD6929 Approved
0.5955 Remote Similarity NPD5209 Approved
0.5955 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5949 Remote Similarity NPD7341 Phase 2
0.5941 Remote Similarity NPD6052 Approved
0.5934 Remote Similarity NPD1694 Approved
0.593 Remote Similarity NPD5776 Phase 2
0.593 Remote Similarity NPD4756 Discovery
0.593 Remote Similarity NPD6925 Approved
0.5909 Remote Similarity NPD7509 Discontinued
0.5909 Remote Similarity NPD7514 Phase 3
0.5909 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5897 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5895 Remote Similarity NPD6079 Approved
0.5876 Remote Similarity NPD4629 Approved
0.5876 Remote Similarity NPD5210 Approved
0.5867 Remote Similarity NPD8779 Phase 3
0.5862 Remote Similarity NPD7145 Approved
0.5862 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5843 Remote Similarity NPD4692 Approved
0.5843 Remote Similarity NPD4139 Approved
0.5824 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5773 Remote Similarity NPD5707 Approved
0.5761 Remote Similarity NPD6893 Approved
0.5758 Remote Similarity NPD4755 Approved
0.573 Remote Similarity NPD7525 Registered
0.573 Remote Similarity NPD7332 Phase 2
0.5729 Remote Similarity NPD7637 Suspended
0.5729 Remote Similarity NPD7087 Discontinued
0.5714 Remote Similarity NPD7320 Approved
0.5714 Remote Similarity NPD4788 Approved
0.5698 Remote Similarity NPD8264 Approved
0.5679 Remote Similarity NPD3704 Approved
0.5673 Remote Similarity NPD7128 Approved
0.5673 Remote Similarity NPD6402 Approved
0.5673 Remote Similarity NPD6675 Approved
0.5673 Remote Similarity NPD5739 Approved
0.5667 Remote Similarity NPD6898 Phase 1
0.5667 Remote Similarity NPD6902 Approved
0.5667 Remote Similarity NPD5369 Approved
0.5657 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5657 Remote Similarity NPD4697 Phase 3
0.5657 Remote Similarity NPD5222 Approved
0.5657 Remote Similarity NPD5221 Approved
0.5644 Remote Similarity NPD4700 Approved
0.5644 Remote Similarity NPD5286 Approved
0.5644 Remote Similarity NPD5285 Approved
0.5644 Remote Similarity NPD4696 Approved
0.5638 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5625 Remote Similarity NPD5785 Approved
0.5625 Remote Similarity NPD4001 Clinical (unspecified phase)
0.5619 Remote Similarity NPD5697 Approved
0.5619 Remote Similarity NPD6614 Approved
0.5619 Remote Similarity NPD5701 Approved
0.5612 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5612 Remote Similarity NPD7748 Approved
0.5612 Remote Similarity NPD7900 Approved
0.56 Remote Similarity NPD5173 Approved

Structure

External Identifiers

PubChem CID   25156429
ChEMBL   CHEMBL582882
ZINC  

Physicochemical Properties

Molecular Weight:  274.19
ALogP:  1.3356
MLogP:  3.22
XLogP:  3.681
# Rotatable Bonds:  6
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  20

Download Data

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