Natural Product: NPC470345

Natural Product ID:  NPC470345
Common Name:   Rel-Myrtucommulone K
IUPAC Name:   (8R,8aS,9S,10aS)-8-(2,2-dimethylcyclopentyl)-2,2,4,4,10a-pentamethyl-7-methylidene-9-propan-2-yl-6,8,8a,9-tetrahydro-5H-xanthene-1,3-dione
Synonyms:   Rel-Myrtucommulone K
Molecular Formula:   C29H44O3
Standard InCHIKey:  TUBFXKZFEGFKBF-URAKOGNMSA-N
Standard InCHI:  InChI=1S/C29H44O3/c1-16(2)19-21-23(30)27(6,7)25(31)28(8,9)24(21)32-29(10)15-13-17(3)20(22(19)29)18-12-11-14-26(18,4)5/h16,18-20,22H,3,11-15H2,1-2,4-10H3/t18?,19-,20-,22-,29+/m1/s1
Canonical SMILES:  CC([C@@H]1C2=C(O[C@@]3([C@H]1[C@H](C(=C)CC3)C1CCCC1(C)C)C)C(C(=O)C(C2=O)(C)C)(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
NPO4570 Myrtus communis Species Myrtaceae Eukaryota Leaves PMID[22276775]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT25 Cell Line MT4 Homo sapiens IC50 > 100000 nM PubChem BioAssay data set
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 560000 nM 23726028

  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 NPC470345 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
0.8391 Intermediate Similarity NPC470346
0.8276 Intermediate Similarity NPC478245
0.8222 Intermediate Similarity NPC213636
0.8222 Intermediate Similarity NPC280592
0.8222 Intermediate Similarity NPC478258
0.8222 Intermediate Similarity NPC253177
0.8222 Intermediate Similarity NPC478257
0.8132 Intermediate Similarity NPC296114
0.8132 Intermediate Similarity NPC471329
0.8095 Intermediate Similarity NPC478247
0.8095 Intermediate Similarity NPC469996
0.8095 Intermediate Similarity NPC478246
0.809 Intermediate Similarity NPC38885
0.8022 Intermediate Similarity NPC223093
0.7895 Intermediate Similarity NPC477268
0.7895 Intermediate Similarity NPC477267
0.7895 Intermediate Similarity NPC472690
0.7895 Intermediate Similarity NPC472689
0.7889 Intermediate Similarity NPC471728
0.7816 Intermediate Similarity NPC478262
0.7816 Intermediate Similarity NPC472684
0.7816 Intermediate Similarity NPC44963
0.7802 Intermediate Similarity NPC143767
0.7802 Intermediate Similarity NPC131470
0.7802 Intermediate Similarity NPC478259
0.7802 Intermediate Similarity NPC478261
0.7802 Intermediate Similarity NPC478260
0.7789 Intermediate Similarity NPC472734
0.7789 Intermediate Similarity NPC472733
0.7727 Intermediate Similarity NPC70479
0.7717 Intermediate Similarity NPC275740
0.7717 Intermediate Similarity NPC86319
0.7708 Intermediate Similarity NPC472732
0.7708 Intermediate Similarity NPC472731
0.7708 Intermediate Similarity NPC27105
0.7692 Intermediate Similarity NPC30421
0.7667 Intermediate Similarity NPC470574
0.7634 Intermediate Similarity NPC183283
0.7629 Intermediate Similarity NPC472730
0.7629 Intermediate Similarity NPC203388
0.7629 Intermediate Similarity NPC471330
0.7629 Intermediate Similarity NPC472729
0.7629 Intermediate Similarity NPC99657
0.7629 Intermediate Similarity NPC153776
0.7629 Intermediate Similarity NPC472687
0.7629 Intermediate Similarity NPC471331
0.7629 Intermediate Similarity NPC177680
0.7614 Intermediate Similarity NPC189237
0.7609 Intermediate Similarity NPC143025
0.7609 Intermediate Similarity NPC328539
0.7609 Intermediate Similarity NPC471724
0.7582 Intermediate Similarity NPC195640
0.7582 Intermediate Similarity NPC477479
0.7582 Intermediate Similarity NPC477478
0.7582 Intermediate Similarity NPC72133
0.7553 Intermediate Similarity NPC478243
0.7553 Intermediate Similarity NPC63748
0.7553 Intermediate Similarity NPC218301
0.7553 Intermediate Similarity NPC478244
0.7551 Intermediate Similarity NPC472727
0.7551 Intermediate Similarity NPC472728
0.7528 Intermediate Similarity NPC321289
0.7528 Intermediate Similarity NPC477269
0.7528 Intermediate Similarity NPC129080
0.7528 Intermediate Similarity NPC476935
0.7528 Intermediate Similarity NPC327969
0.7528 Intermediate Similarity NPC477271
0.7528 Intermediate Similarity NPC193347
0.7528 Intermediate Similarity NPC477270
0.7527 Intermediate Similarity NPC50070
0.7527 Intermediate Similarity NPC305039
0.7527 Intermediate Similarity NPC473039
0.75 Intermediate Similarity NPC36321
0.75 Intermediate Similarity NPC259286
0.75 Intermediate Similarity NPC317586
0.75 Intermediate Similarity NPC470016
0.7474 Intermediate Similarity NPC79117
0.7474 Intermediate Similarity NPC69454
0.7474 Intermediate Similarity NPC474807
0.7473 Intermediate Similarity NPC469948
0.7473 Intermediate Similarity NPC323765
0.7471 Intermediate Similarity NPC23778
0.7444 Intermediate Similarity NPC477373
0.7423 Intermediate Similarity NPC21681
0.7423 Intermediate Similarity NPC472675
0.7423 Intermediate Similarity NPC249954
0.7419 Intermediate Similarity NPC471722
0.7419 Intermediate Similarity NPC53911
0.7419 Intermediate Similarity NPC80335
0.7416 Intermediate Similarity NPC477372
0.7416 Intermediate Similarity NPC474085
0.7416 Intermediate Similarity NPC473217
0.7416 Intermediate Similarity NPC475665
0.74 Intermediate Similarity NPC163249
0.7396 Intermediate Similarity NPC473435
0.7396 Intermediate Similarity NPC471078
0.7396 Intermediate Similarity NPC473431
0.7396 Intermediate Similarity NPC166906
0.7396 Intermediate Similarity NPC473280
0.7386 Intermediate Similarity NPC215843
0.7374 Intermediate Similarity NPC112167
0.7368 Intermediate Similarity NPC190442
0.7368 Intermediate Similarity NPC185936
0.7368 Intermediate Similarity NPC472975
0.7368 Intermediate Similarity NPC168027
0.7368 Intermediate Similarity NPC248913
0.7363 Intermediate Similarity NPC144258
0.7363 Intermediate Similarity NPC109512
0.7363 Intermediate Similarity NPC251170
0.7363 Intermediate Similarity NPC85774
0.7363 Intermediate Similarity NPC320801
0.7363 Intermediate Similarity NPC214043
0.7363 Intermediate Similarity NPC473246
0.7356 Intermediate Similarity NPC472300
0.7349 Intermediate Similarity NPC139397
0.7347 Intermediate Similarity NPC23680
0.7347 Intermediate Similarity NPC151488
0.734 Intermediate Similarity NPC472688
0.734 Intermediate Similarity NPC472676
0.734 Intermediate Similarity NPC472973
0.734 Intermediate Similarity NPC474570
0.7333 Intermediate Similarity NPC469325
0.7333 Intermediate Similarity NPC320514
0.7333 Intermediate Similarity NPC100297
0.7333 Intermediate Similarity NPC470813
0.7327 Intermediate Similarity NPC470954
0.732 Intermediate Similarity NPC473170
0.7312 Intermediate Similarity NPC475740
0.7312 Intermediate Similarity NPC136948
0.7303 Intermediate Similarity NPC74445
0.7303 Intermediate Similarity NPC287817
0.7303 Intermediate Similarity NPC476809
0.7303 Intermediate Similarity NPC279667
0.73 Intermediate Similarity NPC168319
0.73 Intermediate Similarity NPC473514
0.73 Intermediate Similarity NPC194028
0.7294 Intermediate Similarity NPC474228
0.7294 Intermediate Similarity NPC303613
0.7292 Intermediate Similarity NPC229976
0.7292 Intermediate Similarity NPC472930
0.7283 Intermediate Similarity NPC133652
0.7283 Intermediate Similarity NPC29447
0.7283 Intermediate Similarity NPC300985
0.7283 Intermediate Similarity NPC137493
0.7283 Intermediate Similarity NPC470223
0.7283 Intermediate Similarity NPC197823
0.7282 Intermediate Similarity NPC220974
0.7273 Intermediate Similarity NPC207772
0.7273 Intermediate Similarity NPC147954
0.7273 Intermediate Similarity NPC275494
0.7273 Intermediate Similarity NPC176845
0.7273 Intermediate Similarity NPC476808
0.7273 Intermediate Similarity NPC471409
0.7263 Intermediate Similarity NPC191684
0.7263 Intermediate Similarity NPC44240
0.7263 Intermediate Similarity NPC8062
0.7263 Intermediate Similarity NPC328141
0.7263 Intermediate Similarity NPC474842
0.7263 Intermediate Similarity NPC475965
0.7263 Intermediate Similarity NPC161638
0.7262 Intermediate Similarity NPC159577
0.7262 Intermediate Similarity NPC35734
0.7262 Intermediate Similarity NPC282593
0.7262 Intermediate Similarity NPC260040
0.7262 Intermediate Similarity NPC2634
0.7262 Intermediate Similarity NPC265782
0.7262 Intermediate Similarity NPC307176
0.7262 Intermediate Similarity NPC251929
0.7255 Intermediate Similarity NPC40170
0.7255 Intermediate Similarity NPC13385
0.7253 Intermediate Similarity NPC472492
0.7253 Intermediate Similarity NPC470015
0.7253 Intermediate Similarity NPC470047
0.7253 Intermediate Similarity NPC271784
0.7253 Intermediate Similarity NPC168188
0.7253 Intermediate Similarity NPC64600
0.7253 Intermediate Similarity NPC470046
0.7245 Intermediate Similarity NPC96859
0.7245 Intermediate Similarity NPC328162
0.7245 Intermediate Similarity NPC151725
0.7245 Intermediate Similarity NPC106425
0.7245 Intermediate Similarity NPC120708
0.7245 Intermediate Similarity NPC328371
0.7245 Intermediate Similarity NPC111684
0.7245 Intermediate Similarity NPC305483
0.7245 Intermediate Similarity NPC122324
0.7245 Intermediate Similarity NPC58052
0.7228 Intermediate Similarity NPC119601
0.7228 Intermediate Similarity NPC308726
0.7222 Intermediate Similarity NPC201912
0.7222 Intermediate Similarity NPC38350
0.7222 Intermediate Similarity NPC476101
0.7222 Intermediate Similarity NPC147066
0.7216 Intermediate Similarity NPC114162
0.7216 Intermediate Similarity NPC212812
0.7216 Intermediate Similarity NPC469819
0.7216 Intermediate Similarity NPC184870
0.7209 Intermediate Similarity NPC469691
0.7209 Intermediate Similarity NPC167049
0.7209 Intermediate Similarity NPC309852

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470345 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
0.7778 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7717 Intermediate Similarity NPD5328 Approved
0.7692 Intermediate Similarity NPD3573 Approved
0.7582 Intermediate Similarity NPD6409 Approved
0.7582 Intermediate Similarity NPD7146 Approved
0.7582 Intermediate Similarity NPD6684 Approved
0.7582 Intermediate Similarity NPD5330 Approved
0.7582 Intermediate Similarity NPD7521 Approved
0.7582 Intermediate Similarity NPD7334 Approved
0.7553 Intermediate Similarity NPD6079 Approved
0.7528 Intermediate Similarity NPD4223 Phase 3
0.7528 Intermediate Similarity NPD4221 Approved
0.7527 Intermediate Similarity NPD6904 Approved
0.7527 Intermediate Similarity NPD6673 Approved
0.7527 Intermediate Similarity NPD6080 Approved
0.75 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7473 Intermediate Similarity NPD5329 Approved
0.7471 Intermediate Similarity NPD3617 Approved
0.7419 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD5737 Approved
0.7419 Intermediate Similarity NPD6672 Approved
0.7419 Intermediate Similarity NPD6903 Approved
0.7419 Intermediate Similarity NPD5208 Approved
0.7396 Intermediate Similarity NPD6001 Approved
0.7391 Intermediate Similarity NPD6098 Approved
0.7391 Intermediate Similarity NPD3618 Phase 1
0.7368 Intermediate Similarity NPD6050 Approved
0.7363 Intermediate Similarity NPD4197 Approved
0.7349 Intermediate Similarity NPD4137 Phase 3
0.7263 Intermediate Similarity NPD5692 Phase 3
0.7263 Intermediate Similarity NPD5207 Approved
0.7262 Intermediate Similarity NPD4747 Approved
0.7262 Intermediate Similarity NPD4691 Approved
0.7209 Intermediate Similarity NPD5733 Approved
0.7204 Intermediate Similarity NPD5280 Approved
0.7204 Intermediate Similarity NPD4689 Approved
0.7204 Intermediate Similarity NPD4138 Approved
0.7204 Intermediate Similarity NPD4690 Approved
0.7204 Intermediate Similarity NPD4688 Approved
0.7204 Intermediate Similarity NPD5690 Phase 2
0.7204 Intermediate Similarity NPD4693 Phase 3
0.7204 Intermediate Similarity NPD4694 Approved
0.7204 Intermediate Similarity NPD5205 Approved
0.7188 Intermediate Similarity NPD5693 Phase 1
0.7188 Intermediate Similarity NPD5694 Approved
0.7184 Intermediate Similarity NPD7128 Approved
0.7184 Intermediate Similarity NPD6402 Approved
0.7184 Intermediate Similarity NPD6675 Approved
0.7184 Intermediate Similarity NPD5739 Approved
0.7176 Intermediate Similarity NPD5276 Approved
0.7174 Intermediate Similarity NPD3133 Approved
0.7174 Intermediate Similarity NPD3665 Phase 1
0.7174 Intermediate Similarity NPD3666 Approved
0.7172 Intermediate Similarity NPD4755 Approved
0.7113 Intermediate Similarity NPD4202 Approved
0.7111 Intermediate Similarity NPD4695 Discontinued
0.7071 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD5221 Approved
0.7071 Intermediate Similarity NPD4697 Phase 3
0.7071 Intermediate Similarity NPD5222 Approved
0.7048 Intermediate Similarity NPD6881 Approved
0.7048 Intermediate Similarity NPD7320 Approved
0.7048 Intermediate Similarity NPD6899 Approved
0.703 Intermediate Similarity NPD5285 Approved
0.703 Intermediate Similarity NPD4696 Approved
0.703 Intermediate Similarity NPD5286 Approved
0.703 Intermediate Similarity NPD4700 Approved
0.7021 Intermediate Similarity NPD5279 Phase 3
0.7019 Intermediate Similarity NPD6008 Approved
0.7011 Intermediate Similarity NPD4058 Approved
0.7011 Intermediate Similarity NPD4687 Approved
0.7 Intermediate Similarity NPD6083 Phase 2
0.7 Intermediate Similarity NPD5173 Approved
0.7 Intermediate Similarity NPD6084 Phase 2
0.6989 Remote Similarity NPD4786 Approved
0.6981 Remote Similarity NPD6372 Approved
0.6981 Remote Similarity NPD6373 Approved
0.6979 Remote Similarity NPD4753 Phase 2
0.697 Remote Similarity NPD5695 Phase 3
0.6961 Remote Similarity NPD5223 Approved
0.6957 Remote Similarity NPD3667 Approved
0.6952 Remote Similarity NPD5701 Approved
0.6952 Remote Similarity NPD5697 Approved
0.6916 Remote Similarity NPD6883 Approved
0.6916 Remote Similarity NPD7290 Approved
0.6916 Remote Similarity NPD7102 Approved
0.6907 Remote Similarity NPD4096 Approved
0.6893 Remote Similarity NPD5226 Approved
0.6893 Remote Similarity NPD5225 Approved
0.6893 Remote Similarity NPD5211 Phase 2
0.6893 Remote Similarity NPD4633 Approved
0.6893 Remote Similarity NPD5224 Approved
0.6887 Remote Similarity NPD6011 Approved
0.6882 Remote Similarity NPD4788 Approved
0.6869 Remote Similarity NPD7900 Approved
0.6869 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6869 Remote Similarity NPD7748 Approved
0.6867 Remote Similarity NPD7341 Phase 2
0.6852 Remote Similarity NPD6649 Approved
0.6852 Remote Similarity NPD6847 Approved
0.6852 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6852 Remote Similarity NPD6617 Approved
0.6852 Remote Similarity NPD6650 Approved
0.6852 Remote Similarity NPD6869 Approved
0.6852 Remote Similarity NPD8130 Phase 1
0.6848 Remote Similarity NPD4692 Approved
0.6848 Remote Similarity NPD4139 Approved
0.6842 Remote Similarity NPD4623 Approved
0.6842 Remote Similarity NPD4519 Discontinued
0.6837 Remote Similarity NPD5281 Approved
0.6837 Remote Similarity NPD5284 Approved
0.6827 Remote Similarity NPD4754 Approved
0.6827 Remote Similarity NPD5174 Approved
0.6827 Remote Similarity NPD5175 Approved
0.6824 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6822 Remote Similarity NPD6012 Approved
0.6822 Remote Similarity NPD6013 Approved
0.6822 Remote Similarity NPD6014 Approved
0.6813 Remote Similarity NPD4195 Approved
0.6809 Remote Similarity NPD3668 Phase 3
0.68 Remote Similarity NPD5654 Approved
0.6789 Remote Similarity NPD8297 Approved
0.6789 Remote Similarity NPD6882 Approved
0.6786 Remote Similarity NPD7331 Phase 2
0.6768 Remote Similarity NPD6399 Phase 3
0.6765 Remote Similarity NPD5696 Approved
0.6762 Remote Similarity NPD5141 Approved
0.6759 Remote Similarity NPD4634 Approved
0.6701 Remote Similarity NPD4518 Approved
0.6698 Remote Similarity NPD4768 Approved
0.6698 Remote Similarity NPD4767 Approved
0.6696 Remote Similarity NPD7115 Discovery
0.6667 Remote Similarity NPD5959 Approved
0.6667 Remote Similarity NPD6052 Approved
0.6667 Remote Similarity NPD6411 Approved
0.6667 Remote Similarity NPD6059 Approved
0.6667 Remote Similarity NPD6054 Approved
0.6667 Remote Similarity NPD7515 Phase 2
0.6667 Remote Similarity NPD7902 Approved
0.6634 Remote Similarity NPD4629 Approved
0.6634 Remote Similarity NPD5210 Approved
0.66 Remote Similarity NPD5133 Approved
0.6596 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6574 Remote Similarity NPD4730 Approved
0.6574 Remote Similarity NPD4729 Approved
0.6574 Remote Similarity NPD5128 Approved
0.6562 Remote Similarity NPD1694 Approved
0.6552 Remote Similarity NPD6370 Approved
0.6522 Remote Similarity NPD6319 Approved
0.6491 Remote Similarity NPD6335 Approved
0.6481 Remote Similarity NPD6614 Approved
0.6466 Remote Similarity NPD6016 Approved
0.6466 Remote Similarity NPD6015 Approved
0.6465 Remote Similarity NPD6101 Approved
0.6465 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6465 Remote Similarity NPD7285 Clinical (unspecified phase)
0.646 Remote Similarity NPD6868 Approved
0.646 Remote Similarity NPD6274 Approved
0.6455 Remote Similarity NPD5135 Approved
0.6455 Remote Similarity NPD5248 Approved
0.6455 Remote Similarity NPD5249 Phase 3
0.6455 Remote Similarity NPD5250 Approved
0.6455 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6455 Remote Similarity NPD5247 Approved
0.6455 Remote Similarity NPD5251 Approved
0.6455 Remote Similarity NPD5169 Approved
0.6442 Remote Similarity NPD7638 Approved
0.6441 Remote Similarity NPD7492 Approved
0.6435 Remote Similarity NPD7101 Approved
0.6435 Remote Similarity NPD7100 Approved
0.6429 Remote Similarity NPD4632 Approved
0.6422 Remote Similarity NPD5168 Approved
0.6421 Remote Similarity NPD4800 Clinical (unspecified phase)
0.641 Remote Similarity NPD5988 Approved
0.6404 Remote Similarity NPD4243 Approved
0.6404 Remote Similarity NPD6317 Approved
0.6396 Remote Similarity NPD5215 Approved
0.6396 Remote Similarity NPD5216 Approved
0.6396 Remote Similarity NPD5217 Approved
0.6396 Remote Similarity NPD5127 Approved
0.6392 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6387 Remote Similarity NPD6616 Approved
0.6381 Remote Similarity NPD7639 Approved
0.6381 Remote Similarity NPD7640 Approved
0.6373 Remote Similarity NPD5282 Discontinued
0.6354 Remote Similarity NPD3527 Clinical (unspecified phase)
0.6348 Remote Similarity NPD6314 Approved
0.6348 Remote Similarity NPD6313 Approved
0.6339 Remote Similarity NPD6053 Discontinued
0.6337 Remote Similarity NPD8035 Phase 2
0.6337 Remote Similarity NPD8034 Phase 2
0.6333 Remote Similarity NPD8293 Discontinued
0.6333 Remote Similarity NPD7078 Approved
0.633 Remote Similarity NPD6412 Phase 2
0.6325 Remote Similarity NPD6909 Approved
0.6325 Remote Similarity NPD6908 Approved
0.6281 Remote Similarity NPD7736 Approved
0.6281 Remote Similarity NPD6033 Approved
0.6264 Remote Similarity NPD4785 Approved
0.6264 Remote Similarity NPD4784 Approved

Structure

External Identifiers

PubChem CID   57333286
ChEMBL   CHEMBL2011677
ZINC  

Physicochemical Properties

Molecular Weight:  440.33
ALogP:  3.1433
MLogP:  4.32
XLogP:  7.874
# Rotatable Bonds:  11
Polar Surface Area:  43.37
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  32

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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