Natural Product: NPC279667

Natural Product ID:  NPC279667
Common Name:   Lalibinone E
IUPAC Name:  
Synonyms:   Lalibinone E
Molecular Formula:   C18H24O4
Standard InCHIKey:  JMRRKXATSZWNTM-MBYVSMKYSA-N
Standard InCHI:  InChI=1S/C18H24O4/c1-9(2)12(19)11-13(20)17(5)8-10-16(3,4)6-7-18(10,14(11)21)15(17)22/h9-10,20H,6-8H2,1-5H3/t10-,17-,18?/m0/s1
Canonical SMILES:  CC(C(=O)C1=C(O)[C@]2(C(=O)C3(C1=O)CCC([C@@H]3C2)(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
NPO21587 Hypericum papuanum Species Hypericaceae Eukaryota aerial parts PMID[10650088]
NPO21587 Hypericum papuanum Species Hypericaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT314 Organism Bacillus cereus Bacillus cereus MIC > 128 ug/ml 10650088
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC > 256 ug/ml 10650088
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC > 128 ug/ml 10650088

  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 NPC279667 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
0.9737 High Similarity NPC477269
0.9737 High Similarity NPC477270
0.9737 High Similarity NPC477271
0.9737 High Similarity NPC129080
0.8171 Intermediate Similarity NPC189237
0.8 Intermediate Similarity NPC473038
0.7952 Intermediate Similarity NPC44963
0.7952 Intermediate Similarity NPC472684
0.7949 Intermediate Similarity NPC144627
0.7857 Intermediate Similarity NPC469325
0.7826 Intermediate Similarity NPC472689
0.7826 Intermediate Similarity NPC477267
0.7826 Intermediate Similarity NPC477268
0.7826 Intermediate Similarity NPC472690
0.7791 Intermediate Similarity NPC142649
0.7727 Intermediate Similarity NPC58532
0.7727 Intermediate Similarity NPC472677
0.7711 Intermediate Similarity NPC32758
0.7711 Intermediate Similarity NPC301769
0.7701 Intermediate Similarity NPC229717
0.7683 Intermediate Similarity NPC74685
0.7674 Intermediate Similarity NPC209882
0.7619 Intermediate Similarity NPC164218
0.7619 Intermediate Similarity NPC45495
0.7614 Intermediate Similarity NPC99909
0.759 Intermediate Similarity NPC30321
0.7586 Intermediate Similarity NPC311702
0.7586 Intermediate Similarity NPC123319
0.7586 Intermediate Similarity NPC94531
0.7558 Intermediate Similarity NPC477373
0.7558 Intermediate Similarity NPC62214
0.7558 Intermediate Similarity NPC65350
0.7558 Intermediate Similarity NPC258985
0.7553 Intermediate Similarity NPC147954
0.7529 Intermediate Similarity NPC477372
0.7528 Intermediate Similarity NPC474854
0.75 Intermediate Similarity NPC6247
0.75 Intermediate Similarity NPC7232
0.75 Intermediate Similarity NPC470346
0.7442 Intermediate Similarity NPC256750
0.7442 Intermediate Similarity NPC20262
0.7442 Intermediate Similarity NPC193347
0.7439 Intermediate Similarity NPC77501
0.7439 Intermediate Similarity NPC175079
0.7403 Intermediate Similarity NPC61473
0.7396 Intermediate Similarity NPC270155
0.7396 Intermediate Similarity NPC475867
0.7391 Intermediate Similarity NPC474807
0.7386 Intermediate Similarity NPC469948
0.7381 Intermediate Similarity NPC478247
0.7381 Intermediate Similarity NPC478246
0.7363 Intermediate Similarity NPC2946
0.7356 Intermediate Similarity NPC470015
0.7356 Intermediate Similarity NPC474748
0.7356 Intermediate Similarity NPC472492
0.7356 Intermediate Similarity NPC271784
0.7356 Intermediate Similarity NPC168188
0.7349 Intermediate Similarity NPC141346
0.7349 Intermediate Similarity NPC25908
0.7349 Intermediate Similarity NPC92080
0.7349 Intermediate Similarity NPC115719
0.7349 Intermediate Similarity NPC124289
0.7349 Intermediate Similarity NPC142759
0.7349 Intermediate Similarity NPC473437
0.7333 Intermediate Similarity NPC143025
0.7326 Intermediate Similarity NPC136150
0.732 Intermediate Similarity NPC163249
0.7312 Intermediate Similarity NPC469819
0.7312 Intermediate Similarity NPC114162
0.7303 Intermediate Similarity NPC477478
0.7303 Intermediate Similarity NPC477479
0.7303 Intermediate Similarity NPC470345
0.7294 Intermediate Similarity NPC477371
0.7294 Intermediate Similarity NPC192329
0.7284 Intermediate Similarity NPC223187
0.7273 Intermediate Similarity NPC214043
0.7273 Intermediate Similarity NPC7927
0.7273 Intermediate Similarity NPC473246
0.7273 Intermediate Similarity NPC472480
0.7273 Intermediate Similarity NPC230527
0.7273 Intermediate Similarity NPC237712
0.7273 Intermediate Similarity NPC144258
0.7273 Intermediate Similarity NPC85774
0.7262 Intermediate Similarity NPC475932
0.7253 Intermediate Similarity NPC477943
0.7253 Intermediate Similarity NPC473039
0.7253 Intermediate Similarity NPC41217
0.7253 Intermediate Similarity NPC123912
0.7245 Intermediate Similarity NPC474207
0.7245 Intermediate Similarity NPC474330
0.7241 Intermediate Similarity NPC133391
0.7241 Intermediate Similarity NPC320514
0.7241 Intermediate Similarity NPC302661
0.7241 Intermediate Similarity NPC238991
0.7234 Intermediate Similarity NPC241156
0.7234 Intermediate Similarity NPC37646
0.7234 Intermediate Similarity NPC255809
0.7229 Intermediate Similarity NPC251435
0.7222 Intermediate Similarity NPC96496
0.7222 Intermediate Similarity NPC136948
0.7209 Intermediate Similarity NPC287817
0.7209 Intermediate Similarity NPC74445
0.7209 Intermediate Similarity NPC26139
0.7204 Intermediate Similarity NPC233118
0.7191 Intermediate Similarity NPC132629
0.7191 Intermediate Similarity NPC179006
0.7191 Intermediate Similarity NPC474853
0.7191 Intermediate Similarity NPC11711
0.7191 Intermediate Similarity NPC29447
0.7191 Intermediate Similarity NPC197823
0.7191 Intermediate Similarity NPC15838
0.7188 Intermediate Similarity NPC177680
0.7188 Intermediate Similarity NPC472729
0.7188 Intermediate Similarity NPC472730
0.7188 Intermediate Similarity NPC153776
0.7176 Intermediate Similarity NPC74410
0.7176 Intermediate Similarity NPC23778
0.7176 Intermediate Similarity NPC476808
0.7174 Intermediate Similarity NPC129913
0.7172 Intermediate Similarity NPC13385
0.7159 Intermediate Similarity NPC469561
0.7159 Intermediate Similarity NPC102197
0.7158 Intermediate Similarity NPC40765
0.7158 Intermediate Similarity NPC472675
0.7158 Intermediate Similarity NPC21681
0.7158 Intermediate Similarity NPC125622
0.7158 Intermediate Similarity NPC3772
0.7158 Intermediate Similarity NPC243525
0.7143 Intermediate Similarity NPC476796
0.7143 Intermediate Similarity NPC469646
0.7143 Intermediate Similarity NPC328539
0.7143 Intermediate Similarity NPC180886
0.7143 Intermediate Similarity NPC131470
0.7143 Intermediate Similarity NPC182848
0.7143 Intermediate Similarity NPC143767
0.7143 Intermediate Similarity NPC471724
0.7143 Intermediate Similarity NPC53911
0.7128 Intermediate Similarity NPC318332
0.7126 Intermediate Similarity NPC201912
0.7126 Intermediate Similarity NPC116797
0.7126 Intermediate Similarity NPC55869
0.7126 Intermediate Similarity NPC147066
0.7126 Intermediate Similarity NPC150506
0.7126 Intermediate Similarity NPC38350
0.7113 Intermediate Similarity NPC472728
0.7113 Intermediate Similarity NPC472727
0.7111 Intermediate Similarity NPC474732
0.7111 Intermediate Similarity NPC327115
0.7111 Intermediate Similarity NPC472479
0.7111 Intermediate Similarity NPC31564
0.7111 Intermediate Similarity NPC472494
0.7111 Intermediate Similarity NPC145879
0.7111 Intermediate Similarity NPC474733
0.7111 Intermediate Similarity NPC472488
0.7111 Intermediate Similarity NPC72133
0.7111 Intermediate Similarity NPC472491
0.7111 Intermediate Similarity NPC474778
0.7097 Intermediate Similarity NPC185936
0.7097 Intermediate Similarity NPC19114
0.7097 Intermediate Similarity NPC168027
0.7093 Intermediate Similarity NPC472490
0.7093 Intermediate Similarity NPC229204
0.7093 Intermediate Similarity NPC215843
0.7093 Intermediate Similarity NPC196827
0.7093 Intermediate Similarity NPC274996
0.7093 Intermediate Similarity NPC28319
0.7083 Intermediate Similarity NPC121339
0.7083 Intermediate Similarity NPC43747
0.7083 Intermediate Similarity NPC106557
0.7079 Intermediate Similarity NPC321187
0.7079 Intermediate Similarity NPC227064
0.7079 Intermediate Similarity NPC161423
0.7079 Intermediate Similarity NPC238197
0.7079 Intermediate Similarity NPC58841
0.7079 Intermediate Similarity NPC320801
0.7079 Intermediate Similarity NPC164577
0.7079 Intermediate Similarity NPC329043
0.7073 Intermediate Similarity NPC469737
0.7065 Intermediate Similarity NPC31985
0.7065 Intermediate Similarity NPC472676
0.7065 Intermediate Similarity NPC97032
0.7065 Intermediate Similarity NPC262043
0.7065 Intermediate Similarity NPC86319
0.7065 Intermediate Similarity NPC1015
0.7065 Intermediate Similarity NPC275740
0.7065 Intermediate Similarity NPC472688
0.7065 Intermediate Similarity NPC186688
0.7065 Intermediate Similarity NPC214387
0.7065 Intermediate Similarity NPC474570
0.7065 Intermediate Similarity NPC326627
0.7065 Intermediate Similarity NPC310010
0.7059 Intermediate Similarity NPC169389
0.7059 Intermediate Similarity NPC165711
0.7053 Intermediate Similarity NPC297199
0.7051 Intermediate Similarity NPC473902
0.7045 Intermediate Similarity NPC103486
0.7045 Intermediate Similarity NPC260956
0.7037 Intermediate Similarity NPC469914
0.7033 Intermediate Similarity NPC58063
0.7033 Intermediate Similarity NPC136548

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC279667 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
0.7805 Intermediate Similarity NPD3617 Approved
0.75 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7442 Intermediate Similarity NPD4221 Approved
0.7442 Intermediate Similarity NPD4223 Phase 3
0.7403 Intermediate Similarity NPD7341 Phase 2
0.7273 Intermediate Similarity NPD4197 Approved
0.7241 Intermediate Similarity NPD4800 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD4695 Discontinued
0.7191 Intermediate Similarity NPD5329 Approved
0.7126 Intermediate Similarity NPD4139 Approved
0.7126 Intermediate Similarity NPD4692 Approved
0.7111 Intermediate Similarity NPD5690 Phase 2
0.7111 Intermediate Similarity NPD4690 Approved
0.7111 Intermediate Similarity NPD5205 Approved
0.7111 Intermediate Similarity NPD4138 Approved
0.7111 Intermediate Similarity NPD5279 Phase 3
0.7111 Intermediate Similarity NPD4694 Approved
0.7111 Intermediate Similarity NPD4688 Approved
0.7111 Intermediate Similarity NPD4693 Phase 3
0.7111 Intermediate Similarity NPD4689 Approved
0.7111 Intermediate Similarity NPD5280 Approved
0.7079 Intermediate Similarity NPD3665 Phase 1
0.7079 Intermediate Similarity NPD3666 Approved
0.7079 Intermediate Similarity NPD3133 Approved
0.7065 Intermediate Similarity NPD5328 Approved
0.7065 Intermediate Similarity NPD4753 Phase 2
0.7053 Intermediate Similarity NPD4629 Approved
0.7053 Intermediate Similarity NPD5210 Approved
0.6923 Remote Similarity NPD3618 Phase 1
0.6915 Remote Similarity NPD5281 Approved
0.6915 Remote Similarity NPD5284 Approved
0.6915 Remote Similarity NPD6079 Approved
0.6889 Remote Similarity NPD4786 Approved
0.6875 Remote Similarity NPD7331 Phase 2
0.6854 Remote Similarity NPD3667 Approved
0.6837 Remote Similarity NPD5696 Approved
0.6809 Remote Similarity NPD4096 Approved
0.6804 Remote Similarity NPD4697 Phase 3
0.6804 Remote Similarity NPD5222 Approved
0.6804 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6804 Remote Similarity NPD5221 Approved
0.6774 Remote Similarity NPD4518 Approved
0.6747 Remote Similarity NPD4747 Approved
0.6735 Remote Similarity NPD5173 Approved
0.6735 Remote Similarity NPD4755 Approved
0.6705 Remote Similarity NPD4195 Approved
0.6701 Remote Similarity NPD5695 Phase 3
0.6667 Remote Similarity NPD4202 Approved
0.6667 Remote Similarity NPD5133 Approved
0.6667 Remote Similarity NPD5276 Approved
0.6634 Remote Similarity NPD5091 Approved
0.6627 Remote Similarity NPD4137 Phase 3
0.66 Remote Similarity NPD5286 Approved
0.66 Remote Similarity NPD5285 Approved
0.66 Remote Similarity NPD4696 Approved
0.66 Remote Similarity NPD4700 Approved
0.6598 Remote Similarity NPD5282 Discontinued
0.6596 Remote Similarity NPD6672 Approved
0.6596 Remote Similarity NPD6903 Approved
0.6596 Remote Similarity NPD5737 Approved
0.6593 Remote Similarity NPD4788 Approved
0.6566 Remote Similarity NPD6084 Phase 2
0.6566 Remote Similarity NPD6083 Phase 2
0.6559 Remote Similarity NPD4623 Approved
0.6559 Remote Similarity NPD4519 Discontinued
0.6548 Remote Similarity NPD4691 Approved
0.6535 Remote Similarity NPD5223 Approved
0.6526 Remote Similarity NPD6904 Approved
0.6526 Remote Similarity NPD6673 Approved
0.6526 Remote Similarity NPD6080 Approved
0.6526 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6522 Remote Similarity NPD3668 Phase 3
0.6512 Remote Similarity NPD4687 Approved
0.6512 Remote Similarity NPD5733 Approved
0.65 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6495 Remote Similarity NPD6399 Phase 3
0.6476 Remote Similarity NPD7320 Approved
0.6471 Remote Similarity NPD5225 Approved
0.6471 Remote Similarity NPD6081 Approved
0.6471 Remote Similarity NPD5226 Approved
0.6471 Remote Similarity NPD4633 Approved
0.6471 Remote Similarity NPD5211 Phase 2
0.6471 Remote Similarity NPD5224 Approved
0.6465 Remote Similarity NPD7614 Phase 1
0.6458 Remote Similarity NPD5692 Phase 3
0.6458 Remote Similarity NPD5207 Approved
0.6421 Remote Similarity NPD5208 Approved
0.6408 Remote Similarity NPD5175 Approved
0.6408 Remote Similarity NPD5174 Approved
0.6408 Remote Similarity NPD4754 Approved
0.6404 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6392 Remote Similarity NPD5693 Phase 1
0.6392 Remote Similarity NPD6050 Approved
0.6392 Remote Similarity NPD5694 Approved
0.6383 Remote Similarity NPD6684 Approved
0.6383 Remote Similarity NPD7146 Approved
0.6383 Remote Similarity NPD7521 Approved
0.6383 Remote Similarity NPD6409 Approved
0.6383 Remote Similarity NPD7334 Approved
0.6383 Remote Similarity NPD5330 Approved
0.6364 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6355 Remote Similarity NPD4634 Approved
0.6346 Remote Similarity NPD5141 Approved
0.6341 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6322 Remote Similarity NPD4058 Approved
0.6289 Remote Similarity NPD5785 Approved
0.6286 Remote Similarity NPD5739 Approved
0.6286 Remote Similarity NPD4768 Approved
0.6286 Remote Similarity NPD6675 Approved
0.6286 Remote Similarity NPD4767 Approved
0.6286 Remote Similarity NPD7128 Approved
0.6286 Remote Similarity NPD6402 Approved
0.6277 Remote Similarity NPD5363 Approved
0.6265 Remote Similarity NPD3704 Approved
0.6263 Remote Similarity NPD6001 Approved
0.625 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6226 Remote Similarity NPD5701 Approved
0.6226 Remote Similarity NPD5697 Approved
0.6224 Remote Similarity NPD7515 Phase 2
0.6211 Remote Similarity NPD6098 Approved
0.62 Remote Similarity NPD1698 Clinical (unspecified phase)
0.62 Remote Similarity NPD5654 Approved
0.6196 Remote Similarity NPD5369 Approved
0.6168 Remote Similarity NPD5168 Approved
0.6168 Remote Similarity NPD6899 Approved
0.6168 Remote Similarity NPD6881 Approved
0.6168 Remote Similarity NPD4729 Approved
0.6168 Remote Similarity NPD6011 Approved
0.6168 Remote Similarity NPD5128 Approved
0.6168 Remote Similarity NPD4730 Approved
0.6129 Remote Similarity NPD4270 Approved
0.6129 Remote Similarity NPD4269 Approved
0.6118 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6118 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6118 Remote Similarity NPD5360 Phase 3
0.6111 Remote Similarity NPD6372 Approved
0.6111 Remote Similarity NPD6014 Approved
0.6111 Remote Similarity NPD6013 Approved
0.6111 Remote Similarity NPD6373 Approved
0.6111 Remote Similarity NPD6012 Approved
0.61 Remote Similarity NPD7748 Approved
0.6092 Remote Similarity NPD4243 Approved
0.6087 Remote Similarity NPD5368 Approved
0.6078 Remote Similarity NPD5959 Approved
0.6071 Remote Similarity NPD4224 Phase 2
0.6064 Remote Similarity NPD5362 Discontinued
0.6061 Remote Similarity NPD6411 Approved
0.6055 Remote Similarity NPD7290 Approved
0.6055 Remote Similarity NPD5249 Phase 3
0.6055 Remote Similarity NPD5248 Approved
0.6055 Remote Similarity NPD5247 Approved
0.6055 Remote Similarity NPD5169 Approved
0.6055 Remote Similarity NPD5250 Approved
0.6055 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6055 Remote Similarity NPD6883 Approved
0.6055 Remote Similarity NPD5251 Approved
0.6055 Remote Similarity NPD7102 Approved
0.6055 Remote Similarity NPD5135 Approved
0.6042 Remote Similarity NPD5786 Approved
0.6 Remote Similarity NPD5215 Approved
0.6 Remote Similarity NPD6617 Approved
0.6 Remote Similarity NPD6869 Approved
0.6 Remote Similarity NPD8130 Phase 1
0.6 Remote Similarity NPD6650 Approved
0.6 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6 Remote Similarity NPD6059 Approved
0.6 Remote Similarity NPD6649 Approved
0.6 Remote Similarity NPD5127 Approved
0.6 Remote Similarity NPD6847 Approved
0.6 Remote Similarity NPD6054 Approved
0.6 Remote Similarity NPD5217 Approved
0.6 Remote Similarity NPD5216 Approved
0.5981 Remote Similarity NPD6008 Approved
0.598 Remote Similarity NPD7732 Phase 3
0.5979 Remote Similarity NPD3573 Approved
0.5977 Remote Similarity NPD4789 Approved
0.5962 Remote Similarity NPD6404 Discontinued
0.5957 Remote Similarity NPD6435 Approved
0.5957 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5955 Remote Similarity NPD4785 Approved
0.5955 Remote Similarity NPD4784 Approved
0.5948 Remote Similarity NPD6016 Approved
0.5948 Remote Similarity NPD6015 Approved
0.5946 Remote Similarity NPD6053 Discontinued
0.5946 Remote Similarity NPD6882 Approved
0.5946 Remote Similarity NPD8297 Approved
0.5943 Remote Similarity NPD6052 Approved
0.5938 Remote Similarity NPD1696 Phase 3
0.5938 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5926 Remote Similarity NPD6614 Approved
0.5926 Remote Similarity NPD6412 Phase 2
0.5922 Remote Similarity NPD7902 Approved
0.5914 Remote Similarity NPD4252 Approved
0.5909 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5909 Remote Similarity NPD4758 Discontinued
0.5909 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5897 Remote Similarity NPD6370 Approved
0.5897 Remote Similarity NPD5988 Approved
0.5895 Remote Similarity NPD5331 Approved
0.5895 Remote Similarity NPD5332 Approved

Structure

External Identifiers

PubChem CID   44575202
ChEMBL   CHEMBL480856
ZINC  

Physicochemical Properties

Molecular Weight:  304.17
ALogP:  0.7837
MLogP:  3
XLogP:  3.249
# Rotatable Bonds:  8
Polar Surface Area:  71.44
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  22

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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