Natural Product: NPC256656

Natural Product ID:  NPC256656
Common Name:   Nor-3S,14S-Petrocortyne A
IUPAC Name:   (3S,4E,14S,21Z,27Z,42Z)-pentatetraconta-4,21,27,42-tetraen-1,12,15,44-tetrayne-3,14-diol
Synonyms:  
Molecular Formula:   C45H68O2
Standard InCHIKey:  MRQZYVOSYAHCBX-GWXUPXHQSA-N
Standard InCHI:  InChI=1S/C45H68O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-36-39-42-45(47)43-40-37-34-31-30-32-35-38-41-44(46)4-2/h1-2,5-6,20-21,26-27,38,41,44-47H,7-19,22-25,28-37H2/b6-5-,21-20-,27-26-,41-38+/t44-,45-/m1/s1
Canonical SMILES:  C#C/C=CCCCCCCCCCCCCC/C=CCCCC/C=CCCCCC#C[C@H](C#CCCCCCC/C=C/[C@@H](C#C)O)O
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
NPO32667 petrosia sp. Species Petrosiidae Eukaryota PMID[11170665]
NPO30927 Petrosia Genus Petrosiidae Eukaryota PMID[10514299]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT574 Cell Line XF498 Homo sapiens ED50 = 6.1 ug/ml 16038541
NPT6068 Organism Simian virus 40 Simian virus 40 Inhibition = 47 % 19403314
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 = 3.8 ug/ml DrugMatrix in vitro pharmacology data
NPT6068 Organism Simian virus 40 Simian virus 40 Inhibition = 70 % 17567121
NPT574 Cell Line XF498 Homo sapiens ED50 = 6.1 ug/ml 18341287
NPT81 Cell Line A549 Homo sapiens ED50 = 7.3 ug/ml 26372073
NPT148 Cell Line HCT-15 Homo sapiens ED50 = 3.5 ug/ml 18411326
NPT6068 Organism Simian virus 40 Simian virus 40 Inhibition = 12 % 21214226
NPT81 Cell Line A549 Homo sapiens ED50 = 7.3 ug/ml 18198839
NPT146 Cell Line SK-OV-3 Homo sapiens ED50 = 4.4 ug/ml 19916529
NPT6068 Organism Simian virus 40 Simian virus 40 Inhibition = 12 % 17220425
NPT6068 Organism Simian virus 40 Simian virus 40 Inhibition = 47 % 17220425
NPT6068 Organism Simian virus 40 Simian virus 40 Inhibition = 70 % 17261621
NPT146 Cell Line SK-OV-3 Homo sapiens ED50 = 4.4 ug/ml 17261621
NPT148 Cell Line HCT-15 Homo sapiens ED50 = 3.5 ug/ml 17220402
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 = 3.8 ug/ml 20724151

  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 NPC256656 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
1.0 High Similarity NPC475477
1.0 High Similarity NPC165447
1.0 High Similarity NPC9273
1.0 High Similarity NPC89824
1.0 High Similarity NPC477723
1.0 High Similarity NPC471959
1.0 High Similarity NPC197272
1.0 High Similarity NPC76198
1.0 High Similarity NPC224148
1.0 High Similarity NPC170776
1.0 High Similarity NPC294278
1.0 High Similarity NPC329608
0.9787 High Similarity NPC471281
0.9787 High Similarity NPC199286
0.9787 High Similarity NPC477727
0.9583 High Similarity NPC55383
0.9574 High Similarity NPC471280
0.9574 High Similarity NPC125122
0.9574 High Similarity NPC471276
0.9574 High Similarity NPC471275
0.94 High Similarity NPC473532
0.94 High Similarity NPC48058
0.9375 High Similarity NPC473913
0.9375 High Similarity NPC474642
0.9375 High Similarity NPC249670
0.9216 High Similarity NPC473735
0.9216 High Similarity NPC473725
0.9216 High Similarity NPC473721
0.9216 High Similarity NPC473896
0.9216 High Similarity NPC473910
0.9216 High Similarity NPC475353
0.9167 High Similarity NPC85079
0.9167 High Similarity NPC248884
0.9167 High Similarity NPC31194
0.9149 High Similarity NPC35141
0.9149 High Similarity NPC124183
0.9038 High Similarity NPC473847
0.9038 High Similarity NPC161838
0.9038 High Similarity NPC470966
0.9038 High Similarity NPC470964
0.9038 High Similarity NPC471960
0.9038 High Similarity NPC470969
0.9038 High Similarity NPC470967
0.9038 High Similarity NPC475384
0.9038 High Similarity NPC470968
0.9038 High Similarity NPC477661
0.9038 High Similarity NPC311648
0.898 High Similarity NPC72699
0.8868 High Similarity NPC470970
0.8868 High Similarity NPC48968
0.8868 High Similarity NPC594
0.8846 High Similarity NPC474513
0.8846 High Similarity NPC146551
0.8846 High Similarity NPC470963
0.8846 High Similarity NPC477726
0.8846 High Similarity NPC152668
0.8846 High Similarity NPC477725
0.88 High Similarity NPC151782
0.8776 High Similarity NPC153538
0.875 High Similarity NPC19834
0.875 High Similarity NPC55063
0.8723 High Similarity NPC101616
0.8545 High Similarity NPC473652
0.8542 High Similarity NPC269074
0.8491 Intermediate Similarity NPC474644
0.8491 Intermediate Similarity NPC471239
0.8462 Intermediate Similarity NPC187361
0.8462 Intermediate Similarity NPC477724
0.8462 Intermediate Similarity NPC26102
0.8431 Intermediate Similarity NPC93639
0.8333 Intermediate Similarity NPC474643
0.8333 Intermediate Similarity NPC473865
0.8302 Intermediate Similarity NPC256209
0.8302 Intermediate Similarity NPC49059
0.8298 Intermediate Similarity NPC149668
0.8269 Intermediate Similarity NPC142092
0.8246 Intermediate Similarity NPC168407
0.8103 Intermediate Similarity NPC470965
0.8077 Intermediate Similarity NPC129263
0.8077 Intermediate Similarity NPC71053
0.8077 Intermediate Similarity NPC59408
0.807 Intermediate Similarity NPC471278
0.8 Intermediate Similarity NPC180575
0.8 Intermediate Similarity NPC157096
0.7963 Intermediate Similarity NPC110732
0.7931 Intermediate Similarity NPC475984
0.7917 Intermediate Similarity NPC304151
0.7885 Intermediate Similarity NPC328784
0.7885 Intermediate Similarity NPC291437
0.7872 Intermediate Similarity NPC329762
0.7872 Intermediate Similarity NPC27444
0.7872 Intermediate Similarity NPC103236
0.7857 Intermediate Similarity NPC193975
0.7778 Intermediate Similarity NPC34577
0.7736 Intermediate Similarity NPC473672
0.7736 Intermediate Similarity NPC474495
0.7692 Intermediate Similarity NPC302310
0.76 Intermediate Similarity NPC108195
0.7581 Intermediate Similarity NPC473752
0.7544 Intermediate Similarity NPC265551
0.7544 Intermediate Similarity NPC212730
0.7455 Intermediate Similarity NPC61177
0.7333 Intermediate Similarity NPC271282
0.7333 Intermediate Similarity NPC325929
0.7333 Intermediate Similarity NPC66460
0.7292 Intermediate Similarity NPC15934
0.7241 Intermediate Similarity NPC471277
0.7241 Intermediate Similarity NPC471279
0.7241 Intermediate Similarity NPC44542
0.7234 Intermediate Similarity NPC216416
0.7222 Intermediate Similarity NPC473768
0.7213 Intermediate Similarity NPC29697
0.72 Intermediate Similarity NPC206906
0.72 Intermediate Similarity NPC213538
0.72 Intermediate Similarity NPC256766
0.717 Intermediate Similarity NPC471958
0.7143 Intermediate Similarity NPC474496
0.7115 Intermediate Similarity NPC276825
0.7059 Intermediate Similarity NPC116934
0.7037 Intermediate Similarity NPC475153
0.7021 Intermediate Similarity NPC213767
0.7 Intermediate Similarity NPC269823
0.6949 Remote Similarity NPC472445
0.6923 Remote Similarity NPC138935
0.6909 Remote Similarity NPC475071
0.6909 Remote Similarity NPC182102
0.6909 Remote Similarity NPC26960
0.6909 Remote Similarity NPC474460
0.6842 Remote Similarity NPC284224
0.6833 Remote Similarity NPC181872
0.6825 Remote Similarity NPC226592
0.6825 Remote Similarity NPC470320
0.6792 Remote Similarity NPC76976
0.6792 Remote Similarity NPC160628
0.6792 Remote Similarity NPC140501
0.6786 Remote Similarity NPC29234
0.6774 Remote Similarity NPC477829
0.6721 Remote Similarity NPC222852
0.6721 Remote Similarity NPC122239
0.6667 Remote Similarity NPC55068
0.6667 Remote Similarity NPC35756
0.6667 Remote Similarity NPC473705
0.6613 Remote Similarity NPC327112
0.661 Remote Similarity NPC329686
0.661 Remote Similarity NPC317899
0.66 Remote Similarity NPC182840
0.66 Remote Similarity NPC103213
0.66 Remote Similarity NPC29091
0.66 Remote Similarity NPC255042
0.66 Remote Similarity NPC306850
0.6596 Remote Similarity NPC62779
0.6557 Remote Similarity NPC226848
0.6552 Remote Similarity NPC475723
0.6552 Remote Similarity NPC217188
0.6538 Remote Similarity NPC249801
0.6538 Remote Similarity NPC31121
0.6538 Remote Similarity NPC46248
0.6481 Remote Similarity NPC474362
0.6481 Remote Similarity NPC474202
0.6462 Remote Similarity NPC245947
0.6462 Remote Similarity NPC255863
0.6462 Remote Similarity NPC136164
0.6462 Remote Similarity NPC308844
0.6458 Remote Similarity NPC58957
0.6458 Remote Similarity NPC182392
0.6452 Remote Similarity NPC329424
0.6452 Remote Similarity NPC473866
0.6452 Remote Similarity NPC475931
0.6452 Remote Similarity NPC474267
0.6441 Remote Similarity NPC269615
0.6429 Remote Similarity NPC267110
0.6415 Remote Similarity NPC252978
0.6393 Remote Similarity NPC474577
0.6393 Remote Similarity NPC121034
0.6349 Remote Similarity NPC471081
0.6349 Remote Similarity NPC130807
0.6333 Remote Similarity NPC227135
0.6324 Remote Similarity NPC103712
0.6324 Remote Similarity NPC291196
0.6316 Remote Similarity NPC20934
0.6316 Remote Similarity NPC288381
0.6316 Remote Similarity NPC473487
0.6296 Remote Similarity NPC267514
0.6296 Remote Similarity NPC145755
0.6296 Remote Similarity NPC474413
0.6296 Remote Similarity NPC473539
0.629 Remote Similarity NPC469373
0.6269 Remote Similarity NPC26500
0.6269 Remote Similarity NPC99619
0.625 Remote Similarity NPC250734
0.623 Remote Similarity NPC55412
0.623 Remote Similarity NPC472808
0.623 Remote Similarity NPC249645
0.623 Remote Similarity NPC324224
0.6207 Remote Similarity NPC200772
0.6207 Remote Similarity NPC244038
0.619 Remote Similarity NPC322186
0.619 Remote Similarity NPC322002
0.617 Remote Similarity NPC196831
0.6167 Remote Similarity NPC300121

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC256656 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
0.6792 Remote Similarity NPD4265 Approved
0.6667 Remote Similarity NPD3210 Clinical (unspecified phase)
0.6613 Remote Similarity NPD4246 Clinical (unspecified phase)
0.623 Remote Similarity NPD4219 Approved
0.6 Remote Similarity NPD3212 Clinical (unspecified phase)
0.589 Remote Similarity NPD8264 Approved
0.5821 Remote Similarity NPD3197 Phase 1
0.5806 Remote Similarity NPD4627 Clinical (unspecified phase)
0.5797 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5781 Remote Similarity NPD585 Clinical (unspecified phase)
0.5758 Remote Similarity NPD368 Approved
0.5696 Remote Similarity NPD5332 Approved
0.5696 Remote Similarity NPD5331 Approved
0.5614 Remote Similarity NPD39 Approved

Structure

External Identifiers

PubChem CID   10416714
ChEMBL   CHEMBL505112
ZINC  

Physicochemical Properties

Molecular Weight:  640.52
ALogP:  -0.2532
MLogP:  6.19
XLogP:  17.145
# Rotatable Bonds:  32
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  47

Download Data

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Structure MOL file  
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Biological Activities  
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