Natural Product: NPC475946

Natural Product ID:  NPC475946
Common Name:   Acalycixeniolide E
IUPAC Name:  
Synonyms:   Acalycixeniolide E
Molecular Formula:   C23H30O6
Standard InCHIKey:  AXCVWYLTRALNIP-AQLZFDPTSA-N
Standard InCHI:  InChI=1S/C23H30O6/c1-6-7-8-19(27-15(3)24)18-13-26-22(28-16(4)25)21-14(2)9-10-20-23(5,29-20)12-11-17(18)21/h7,13,17,19-22H,1-2,8-12H2,3-5H3/t17-,19?,20?,21+,22-,23+/m1/s1
Canonical SMILES:  C=C=CCC(C1=CO[C@@H]([C@@H]2[C@@H]1CC[C@]1(C)OC1CCC2=C)OC(=O)C)OC(=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
NPO32884 acalycigorgia inermis Species Acanthogorgiidae Eukaryota PMID[11325246]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens LC50 = 4.7 ug/ml 18161942
NPT2 Others Unspecified Inhibition = 82 % 23675610

  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 NPC475946 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
0.9024 High Similarity NPC233997
0.9012 High Similarity NPC471480
0.7865 Intermediate Similarity NPC66504
0.7816 Intermediate Similarity NPC74139
0.7727 Intermediate Similarity NPC473151
0.7722 Intermediate Similarity NPC477084
0.7609 Intermediate Similarity NPC291709
0.7609 Intermediate Similarity NPC241407
0.7527 Intermediate Similarity NPC284063
0.7468 Intermediate Similarity NPC269841
0.7447 Intermediate Similarity NPC86843
0.7447 Intermediate Similarity NPC153559
0.7412 Intermediate Similarity NPC474739
0.7381 Intermediate Similarity NPC264610
0.7368 Intermediate Similarity NPC90819
0.7368 Intermediate Similarity NPC124181
0.7368 Intermediate Similarity NPC473307
0.7356 Intermediate Similarity NPC475842
0.7312 Intermediate Similarity NPC274588
0.7262 Intermediate Similarity NPC84360
0.7241 Intermediate Similarity NPC475936
0.7234 Intermediate Similarity NPC93869
0.7234 Intermediate Similarity NPC6765
0.7229 Intermediate Similarity NPC93213
0.7216 Intermediate Similarity NPC476228
0.7204 Intermediate Similarity NPC163902
0.7204 Intermediate Similarity NPC12297
0.7159 Intermediate Similarity NPC53867
0.7158 Intermediate Similarity NPC170527
0.7071 Intermediate Similarity NPC329834
0.7045 Intermediate Similarity NPC103171
0.7033 Intermediate Similarity NPC474765
0.7024 Intermediate Similarity NPC475861
0.7021 Intermediate Similarity NPC474835
0.7011 Intermediate Similarity NPC190008
0.701 Intermediate Similarity NPC151093
0.7 Intermediate Similarity NPC474547
0.6988 Remote Similarity NPC12680
0.6977 Remote Similarity NPC474341
0.6966 Remote Similarity NPC231601
0.6966 Remote Similarity NPC127917
0.6957 Remote Similarity NPC144069
0.6947 Remote Similarity NPC88507
0.6941 Remote Similarity NPC301525
0.6939 Remote Similarity NPC244878
0.6939 Remote Similarity NPC476320
0.6939 Remote Similarity NPC476211
0.6907 Remote Similarity NPC198549
0.6907 Remote Similarity NPC113976
0.6907 Remote Similarity NPC97867
0.6897 Remote Similarity NPC323472
0.6889 Remote Similarity NPC471367
0.6875 Remote Similarity NPC472189
0.6875 Remote Similarity NPC471372
0.6875 Remote Similarity NPC471362
0.6869 Remote Similarity NPC20673
0.6869 Remote Similarity NPC4637
0.6869 Remote Similarity NPC476230
0.6869 Remote Similarity NPC27474
0.6869 Remote Similarity NPC216911
0.6869 Remote Similarity NPC219038
0.6869 Remote Similarity NPC98859
0.6854 Remote Similarity NPC10080
0.6854 Remote Similarity NPC123908
0.6848 Remote Similarity NPC475087
0.6837 Remote Similarity NPC279561
0.6827 Remote Similarity NPC193741
0.6818 Remote Similarity NPC469802
0.6813 Remote Similarity NPC471494
0.6813 Remote Similarity NPC472442
0.6809 Remote Similarity NPC202886
0.6809 Remote Similarity NPC117596
0.6804 Remote Similarity NPC311166
0.6804 Remote Similarity NPC94905
0.6804 Remote Similarity NPC171598
0.6804 Remote Similarity NPC8954
0.68 Remote Similarity NPC471599
0.6786 Remote Similarity NPC477085
0.6782 Remote Similarity NPC474005
0.6778 Remote Similarity NPC272814
0.6771 Remote Similarity NPC477722
0.6742 Remote Similarity NPC77003
0.6739 Remote Similarity NPC471368
0.6739 Remote Similarity NPC162071
0.6739 Remote Similarity NPC261253
0.6739 Remote Similarity NPC474045
0.6739 Remote Similarity NPC471369
0.6739 Remote Similarity NPC50637
0.6739 Remote Similarity NPC311163
0.6739 Remote Similarity NPC137253
0.6737 Remote Similarity NPC472126
0.6737 Remote Similarity NPC472125
0.6737 Remote Similarity NPC472124
0.6735 Remote Similarity NPC98112
0.6735 Remote Similarity NPC125551
0.6735 Remote Similarity NPC472188
0.6735 Remote Similarity NPC96597
0.6735 Remote Similarity NPC91197
0.6735 Remote Similarity NPC309503
0.6735 Remote Similarity NPC239547
0.6735 Remote Similarity NPC155319
0.6733 Remote Similarity NPC329704
0.6733 Remote Similarity NPC475928
0.6733 Remote Similarity NPC37240
0.6709 Remote Similarity NPC50435
0.6705 Remote Similarity NPC86971
0.6705 Remote Similarity NPC139712
0.6705 Remote Similarity NPC170561
0.6702 Remote Similarity NPC50464
0.6702 Remote Similarity NPC242877
0.6702 Remote Similarity NPC106040
0.6702 Remote Similarity NPC477748
0.6702 Remote Similarity NPC293044
0.6702 Remote Similarity NPC64913
0.6702 Remote Similarity NPC115179
0.6701 Remote Similarity NPC107476
0.6701 Remote Similarity NPC167893
0.6699 Remote Similarity NPC197813
0.6699 Remote Similarity NPC80338
0.6699 Remote Similarity NPC148270
0.6698 Remote Similarity NPC475924
0.6698 Remote Similarity NPC475851
0.6667 Remote Similarity NPC186109
0.6667 Remote Similarity NPC476800
0.6667 Remote Similarity NPC475703
0.6667 Remote Similarity NPC123880
0.6667 Remote Similarity NPC477086
0.6667 Remote Similarity NPC471225
0.6667 Remote Similarity NPC471159
0.6667 Remote Similarity NPC313658
0.6667 Remote Similarity NPC472195
0.6667 Remote Similarity NPC307846
0.6667 Remote Similarity NPC471056
0.6667 Remote Similarity NPC472196
0.6667 Remote Similarity NPC231889
0.6667 Remote Similarity NPC61201
0.6667 Remote Similarity NPC471055
0.6667 Remote Similarity NPC318917
0.6667 Remote Similarity NPC472186
0.6667 Remote Similarity NPC477087
0.6667 Remote Similarity NPC305157
0.6667 Remote Similarity NPC246860
0.6667 Remote Similarity NPC238090
0.6667 Remote Similarity NPC316138
0.6667 Remote Similarity NPC471366
0.6634 Remote Similarity NPC4899
0.6634 Remote Similarity NPC474730
0.6634 Remote Similarity NPC177013
0.6634 Remote Similarity NPC106668
0.6634 Remote Similarity NPC35185
0.6632 Remote Similarity NPC3952
0.6632 Remote Similarity NPC307699
0.663 Remote Similarity NPC67081
0.663 Remote Similarity NPC474369
0.663 Remote Similarity NPC471223
0.6629 Remote Similarity NPC233332
0.6628 Remote Similarity NPC474419
0.6627 Remote Similarity NPC329656
0.6627 Remote Similarity NPC101622
0.6602 Remote Similarity NPC170432
0.66 Remote Similarity NPC473204
0.66 Remote Similarity NPC130792
0.66 Remote Similarity NPC473545
0.66 Remote Similarity NPC472187
0.66 Remote Similarity NPC475053
0.6598 Remote Similarity NPC159698
0.6598 Remote Similarity NPC256368
0.6596 Remote Similarity NPC106332
0.6596 Remote Similarity NPC263079
0.6593 Remote Similarity NPC170286
0.6593 Remote Similarity NPC257358
0.6593 Remote Similarity NPC472440
0.6593 Remote Similarity NPC170377
0.6593 Remote Similarity NPC5958
0.6593 Remote Similarity NPC474472
0.6591 Remote Similarity NPC4436
0.6569 Remote Similarity NPC120009
0.6569 Remote Similarity NPC27687
0.6566 Remote Similarity NPC304445
0.6566 Remote Similarity NPC236580
0.6562 Remote Similarity NPC473150
0.6562 Remote Similarity NPC274274
0.6562 Remote Similarity NPC235051
0.6562 Remote Similarity NPC294643
0.6562 Remote Similarity NPC8729
0.6562 Remote Similarity NPC477749
0.6559 Remote Similarity NPC47220
0.6559 Remote Similarity NPC204048
0.6559 Remote Similarity NPC116575
0.6559 Remote Similarity NPC186332
0.6559 Remote Similarity NPC470242
0.6559 Remote Similarity NPC469676
0.6556 Remote Similarity NPC47635
0.6556 Remote Similarity NPC118116
0.6556 Remote Similarity NPC141810
0.6556 Remote Similarity NPC475481
0.6556 Remote Similarity NPC79277
0.6556 Remote Similarity NPC474894
0.6548 Remote Similarity NPC4299
0.6535 Remote Similarity NPC473332

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475946 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
0.675 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6354 Remote Similarity NPD1695 Approved
0.6289 Remote Similarity NPD46 Approved
0.6289 Remote Similarity NPD7838 Discovery
0.6289 Remote Similarity NPD6698 Approved
0.6277 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6275 Remote Similarity NPD6648 Approved
0.6214 Remote Similarity NPD5344 Discontinued
0.6176 Remote Similarity NPD8029 Clinical (unspecified phase)
0.617 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6049 Remote Similarity NPD1145 Discontinued
0.6019 Remote Similarity NPD6686 Approved
0.596 Remote Similarity NPD3168 Discontinued
0.5948 Remote Similarity NPD7503 Approved
0.5876 Remote Similarity NPD4249 Approved
0.5859 Remote Similarity NPD6051 Approved
0.5856 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5816 Remote Similarity NPD4251 Approved
0.5816 Remote Similarity NPD4250 Approved
0.5804 Remote Similarity NPD6053 Discontinued
0.5789 Remote Similarity NPD4752 Clinical (unspecified phase)
0.5752 Remote Similarity NPD8133 Approved
0.5729 Remote Similarity NPD7154 Phase 3
0.5714 Remote Similarity NPD7638 Approved
0.569 Remote Similarity NPD7328 Approved
0.569 Remote Similarity NPD7327 Approved
0.5686 Remote Similarity NPD5778 Approved
0.5686 Remote Similarity NPD5779 Approved
0.5678 Remote Similarity NPD8513 Phase 3
0.5678 Remote Similarity NPD8033 Approved
0.566 Remote Similarity NPD7639 Approved
0.566 Remote Similarity NPD7640 Approved
0.5641 Remote Similarity NPD7516 Approved
0.5631 Remote Similarity NPD5282 Discontinued
0.5625 Remote Similarity NPD5209 Approved
0.5612 Remote Similarity NPD6082 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL519291
ZINC  

Physicochemical Properties

Molecular Weight:  402.20
ALogP:  1.182
MLogP:  3.33
XLogP:  4.706
# Rotatable Bonds:  10
Polar Surface Area:  74.36
# H-Bond Aceptor:  6
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  29

Download Data

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