Natural Product: NPC315552

Natural Product ID:  NPC315552
Common Name:   5-Ethyl-2-[(1E,5E,7E,11E)-10-Hydroxy-3,7,9,11-Tetramethyltrideca-1,5,7,11-Tetraenyl]-6-Methoxy-3-Methylpyran-4-One
IUPAC Name:   5-ethyl-2-[(1E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one
Synonyms:  
Molecular Formula:   C26H38O4
Standard InCHIKey:  RZWLIPXWCCRKLN-PADIHOPFSA-N
Standard InCHI:  InChI=1S/C26H38O4/c1-9-19(5)24(27)20(6)16-18(4)13-11-12-17(3)14-15-23-21(7)25(28)22(10-2)26(29-8)30-23/h9,11,13-17,20,24,27H,10,12H2,1-8H3/b13-11+,15-14+,18-16+,19-9+
Canonical SMILES:  C/C=C(/C(C(/C=C(/C=C/CC(/C=C/c1oc(OC)c(c(=O)c1C)CC)C)C)C)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
NPO24126.17 Streptomyces albus POR-04-15-053 Subspecies Streptomycetaceae Bacteria isolated from a suspension of marine sediment a depth 25 m at Punta Sagres (Portugal) 2004-AUG PMID[21718029]
NPO24126 Streptomyces albus Species Streptomycetaceae Bacteria mycelium PMID[21718029]
NPO24126.17 Streptomyces albus POR-04-15-053 Subspecies Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 > 22000 nM 21718029
NPT82 Cell Line MDA-MB-231 Homo sapiens TGI > 22000 nM 21718029
NPT82 Cell Line MDA-MB-231 Homo sapiens LC50 > 22000 nM 21718029
NPT139 Cell Line HT-29 Homo sapiens GI50 = 21500 nM 21718029
NPT139 Cell Line HT-29 Homo sapiens TGI > 22000 nM 21718029
NPT139 Cell Line HT-29 Homo sapiens LC50 > 22000 nM 21718029
NPT81 Cell Line A549 Homo sapiens GI50 = 18600 nM 21718029
NPT81 Cell Line A549 Homo sapiens TGI > 22000 nM 21718029
NPT81 Cell Line A549 Homo sapiens LC50 > 22000 nM 21718029

  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 NPC315552 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
0.971 High Similarity NPC316851
0.8696 High Similarity NPC7940
0.8611 High Similarity NPC59558
0.7816 Intermediate Similarity NPC320552
0.7791 Intermediate Similarity NPC327253
0.7763 Intermediate Similarity NPC316185
0.759 Intermediate Similarity NPC16488
0.7564 Intermediate Similarity NPC315843
0.7529 Intermediate Similarity NPC315395
0.7529 Intermediate Similarity NPC316426
0.75 Intermediate Similarity NPC315394
0.7471 Intermediate Similarity NPC471054
0.7442 Intermediate Similarity NPC241054
0.7432 Intermediate Similarity NPC471566
0.7368 Intermediate Similarity NPC238223
0.7356 Intermediate Similarity NPC106051
0.7356 Intermediate Similarity NPC472011
0.7342 Intermediate Similarity NPC107654
0.7342 Intermediate Similarity NPC470686
0.7308 Intermediate Similarity NPC178575
0.7294 Intermediate Similarity NPC161670
0.7273 Intermediate Similarity NPC151481
0.7241 Intermediate Similarity NPC313658
0.7241 Intermediate Similarity NPC45409
0.7241 Intermediate Similarity NPC316138
0.7237 Intermediate Similarity NPC132286
0.7222 Intermediate Similarity NPC282644
0.7222 Intermediate Similarity NPC29798
0.72 Intermediate Similarity NPC471556
0.72 Intermediate Similarity NPC471565
0.7191 Intermediate Similarity NPC475879
0.7179 Intermediate Similarity NPC473361
0.7179 Intermediate Similarity NPC329904
0.7162 Intermediate Similarity NPC2328
0.7159 Intermediate Similarity NPC60765
0.7126 Intermediate Similarity NPC47220
0.7126 Intermediate Similarity NPC186332
0.7111 Intermediate Similarity NPC472010
0.7105 Intermediate Similarity NPC315115
0.7105 Intermediate Similarity NPC470033
0.7105 Intermediate Similarity NPC146811
0.7093 Intermediate Similarity NPC475706
0.7079 Intermediate Similarity NPC307092
0.7079 Intermediate Similarity NPC51358
0.7059 Intermediate Similarity NPC474028
0.7059 Intermediate Similarity NPC474439
0.7051 Intermediate Similarity NPC473277
0.7045 Intermediate Similarity NPC300779
0.7037 Intermediate Similarity NPC260396
0.7033 Intermediate Similarity NPC475098
0.7033 Intermediate Similarity NPC189651
0.7011 Intermediate Similarity NPC474424
0.7011 Intermediate Similarity NPC67081
0.7011 Intermediate Similarity NPC471223
0.7011 Intermediate Similarity NPC242233
0.7 Intermediate Similarity NPC475995
0.7 Intermediate Similarity NPC284006
0.7 Intermediate Similarity NPC474098
0.6988 Remote Similarity NPC279532
0.6977 Remote Similarity NPC475714
0.6977 Remote Similarity NPC475083
0.6974 Remote Similarity NPC273600
0.6966 Remote Similarity NPC473658
0.6966 Remote Similarity NPC26078
0.6962 Remote Similarity NPC315285
0.6962 Remote Similarity NPC315597
0.6941 Remote Similarity NPC112868
0.6932 Remote Similarity NPC211892
0.6923 Remote Similarity NPC471059
0.6923 Remote Similarity NPC32552
0.6923 Remote Similarity NPC313444
0.6905 Remote Similarity NPC321728
0.6892 Remote Similarity NPC476585
0.6889 Remote Similarity NPC295448
0.6883 Remote Similarity NPC475675
0.6883 Remote Similarity NPC475555
0.6882 Remote Similarity NPC170204
0.6875 Remote Similarity NPC293114
0.6867 Remote Similarity NPC316324
0.686 Remote Similarity NPC324170
0.6854 Remote Similarity NPC113370
0.6854 Remote Similarity NPC103743
0.6854 Remote Similarity NPC476079
0.6849 Remote Similarity NPC254095
0.6849 Remote Similarity NPC223679
0.6848 Remote Similarity NPC242069
0.6842 Remote Similarity NPC477456
0.6842 Remote Similarity NPC477457
0.6842 Remote Similarity NPC203627
0.6842 Remote Similarity NPC475618
0.6835 Remote Similarity NPC236208
0.6829 Remote Similarity NPC478193
0.6829 Remote Similarity NPC478196
0.6829 Remote Similarity NPC478194
0.6829 Remote Similarity NPC478195
0.6829 Remote Similarity NPC478192
0.6829 Remote Similarity NPC478191
0.6818 Remote Similarity NPC163606
0.6818 Remote Similarity NPC471494
0.6806 Remote Similarity NPC51846
0.6806 Remote Similarity NPC221763
0.68 Remote Similarity NPC55376
0.6795 Remote Similarity NPC106613
0.679 Remote Similarity NPC12815
0.679 Remote Similarity NPC215745
0.679 Remote Similarity NPC238948
0.6786 Remote Similarity NPC315765
0.6786 Remote Similarity NPC326753
0.6786 Remote Similarity NPC264391
0.6782 Remote Similarity NPC44261
0.6778 Remote Similarity NPC475739
0.6774 Remote Similarity NPC470521
0.6757 Remote Similarity NPC322186
0.6753 Remote Similarity NPC282760
0.6753 Remote Similarity NPC96414
0.6753 Remote Similarity NPC476586
0.675 Remote Similarity NPC316029
0.675 Remote Similarity NPC203819
0.675 Remote Similarity NPC476037
0.675 Remote Similarity NPC4299
0.6747 Remote Similarity NPC470705
0.6747 Remote Similarity NPC203277
0.6744 Remote Similarity NPC315731
0.6744 Remote Similarity NPC474980
0.6742 Remote Similarity NPC311163
0.6739 Remote Similarity NPC470520
0.6712 Remote Similarity NPC135863
0.6712 Remote Similarity NPC249850
0.6712 Remote Similarity NPC283502
0.6712 Remote Similarity NPC293437
0.6712 Remote Similarity NPC129150
0.6712 Remote Similarity NPC268185
0.6712 Remote Similarity NPC71755
0.6711 Remote Similarity NPC476584
0.6711 Remote Similarity NPC473737
0.6709 Remote Similarity NPC474823
0.6707 Remote Similarity NPC476590
0.6707 Remote Similarity NPC114727
0.6707 Remote Similarity NPC227396
0.6706 Remote Similarity NPC139712
0.6706 Remote Similarity NPC271632
0.6705 Remote Similarity NPC126518
0.6705 Remote Similarity NPC475035
0.6705 Remote Similarity NPC266718
0.6705 Remote Similarity NPC31086
0.6703 Remote Similarity NPC212598
0.6701 Remote Similarity NPC20673
0.6701 Remote Similarity NPC219038
0.6701 Remote Similarity NPC175531
0.6667 Remote Similarity NPC329686
0.6667 Remote Similarity NPC201356
0.6667 Remote Similarity NPC309408
0.6667 Remote Similarity NPC67076
0.6667 Remote Similarity NPC469939
0.6667 Remote Similarity NPC319163
0.6667 Remote Similarity NPC82666
0.6667 Remote Similarity NPC313677
0.6667 Remote Similarity NPC98519
0.6667 Remote Similarity NPC26624
0.6667 Remote Similarity NPC477086
0.6667 Remote Similarity NPC471056
0.6667 Remote Similarity NPC97173
0.6667 Remote Similarity NPC10080
0.6667 Remote Similarity NPC471225
0.6667 Remote Similarity NPC61201
0.6667 Remote Similarity NPC95863
0.6667 Remote Similarity NPC130953
0.6667 Remote Similarity NPC471296
0.6667 Remote Similarity NPC471055
0.6667 Remote Similarity NPC323251
0.6667 Remote Similarity NPC123908
0.6667 Remote Similarity NPC477087
0.6667 Remote Similarity NPC59646
0.6667 Remote Similarity NPC37382
0.6633 Remote Similarity NPC471599
0.6632 Remote Similarity NPC288350
0.6632 Remote Similarity NPC173329
0.663 Remote Similarity NPC3436
0.663 Remote Similarity NPC145666
0.6629 Remote Similarity NPC471060
0.6629 Remote Similarity NPC474860
0.6629 Remote Similarity NPC307112
0.6629 Remote Similarity NPC471300
0.6629 Remote Similarity NPC329630
0.6628 Remote Similarity NPC160582
0.6628 Remote Similarity NPC162741
0.6628 Remote Similarity NPC91332
0.6627 Remote Similarity NPC210258
0.6627 Remote Similarity NPC206507
0.6627 Remote Similarity NPC147621
0.6625 Remote Similarity NPC475004
0.6625 Remote Similarity NPC475982
0.6625 Remote Similarity NPC101622
0.6625 Remote Similarity NPC470693
0.6623 Remote Similarity NPC471611
0.6598 Remote Similarity NPC472012
0.6598 Remote Similarity NPC244878
0.6593 Remote Similarity NPC470137
0.6591 Remote Similarity NPC473315
0.6591 Remote Similarity NPC315559

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC315552 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
0.6842 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6705 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6591 Remote Similarity NPD6110 Phase 1
0.6471 Remote Similarity NPD4756 Discovery
0.6447 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6404 Remote Similarity NPD7154 Phase 3
0.6375 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6277 Remote Similarity NPD5785 Approved
0.6277 Remote Similarity NPD7838 Discovery
0.625 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6132 Remote Similarity NPD7116 Clinical (unspecified phase)
0.6122 Remote Similarity NPD7839 Suspended
0.6111 Remote Similarity NPD5209 Approved
0.6105 Remote Similarity NPD6698 Approved
0.6105 Remote Similarity NPD46 Approved
0.6087 Remote Similarity NPD5363 Approved
0.6067 Remote Similarity NPD4252 Approved
0.6067 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6056 Remote Similarity NPD4220 Pre-registration
0.6053 Remote Similarity NPD8779 Phase 3
0.6044 Remote Similarity NPD5362 Discontinued
0.6042 Remote Similarity NPD7637 Suspended
0.6023 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6023 Remote Similarity NPD4271 Approved
0.6023 Remote Similarity NPD4268 Approved
0.6 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5979 Remote Similarity NPD5779 Approved
0.5979 Remote Similarity NPD5778 Approved
0.5957 Remote Similarity NPD4251 Approved
0.5957 Remote Similarity NPD4250 Approved
0.5949 Remote Similarity NPD4191 Approved
0.5949 Remote Similarity NPD4192 Approved
0.5949 Remote Similarity NPD4194 Approved
0.5949 Remote Similarity NPD4193 Approved
0.5934 Remote Similarity NPD4269 Approved
0.5934 Remote Similarity NPD4270 Approved
0.589 Remote Similarity NPD6927 Phase 3
0.5889 Remote Similarity NPD4821 Approved
0.5889 Remote Similarity NPD4819 Approved
0.5889 Remote Similarity NPD4820 Approved
0.5889 Remote Similarity NPD4822 Approved
0.5876 Remote Similarity NPD7983 Approved
0.587 Remote Similarity NPD5331 Approved
0.587 Remote Similarity NPD5332 Approved
0.5862 Remote Similarity NPD8264 Approved
0.5854 Remote Similarity NPD3704 Approved
0.5851 Remote Similarity NPD5786 Approved
0.5851 Remote Similarity NPD4249 Approved
0.5841 Remote Similarity NPD7299 Clinical (unspecified phase)
0.5824 Remote Similarity NPD4790 Discontinued
0.5769 Remote Similarity NPD6647 Phase 2
0.5745 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5732 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7500 Approved
0.5714 Remote Similarity NPD4810 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4219 Approved
0.5688 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5686 Remote Similarity NPD4225 Approved
0.5682 Remote Similarity NPD8039 Approved
0.567 Remote Similarity NPD6101 Approved
0.567 Remote Similarity NPD5370 Suspended
0.567 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5667 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5663 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5652 Remote Similarity NPD5369 Approved
0.5634 Remote Similarity NPD4265 Approved
0.5632 Remote Similarity NPD4732 Discontinued
0.5631 Remote Similarity NPD7639 Approved
0.5631 Remote Similarity NPD6648 Approved
0.5631 Remote Similarity NPD7640 Approved
0.5603 Remote Similarity NPD7624 Clinical (unspecified phase)
0.5603 Remote Similarity NPD7623 Phase 3

Structure

External Identifiers

PubChem CID   53387349
ChEMBL   CHEMBL1817966
ZINC  

Physicochemical Properties

Molecular Weight:  414.28
ALogP:  3.6081
MLogP:  3.88
XLogP:  6.043
# Rotatable Bonds:  19
Polar Surface Area:  55.76
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  30

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