Natural Product: NPC473752

Natural Product ID:  NPC473752
Common Name:   Petrocortyne C
IUPAC Name:   2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one
Synonyms:   Petrocortyne C
Molecular Formula:   C46H70O3
Standard InCHIKey:  DELOXYOLYWBTNR-PIWYAANRSA-N
Standard InCHI:  InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-36-39-45-41-44(48)42-46(49-45)40-37-34-31-30-32-35-38-43(47)4-2/h1-2,5-6,21-22,27-28,35,38,41-43,47H,7-20,23-26,29-34,36-37,39-40H2/b6-5-,22-21-,28-27-,38-35+
Canonical SMILES:  C#C/C=CCCCCCCCCCCCCCC/C=CCCCC/C=CCCCCc1oc(CCCCCC/C=C/C(C#C)O)cc(=O)c1
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]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6068 Organism Simian virus 40 Simian virus 40 Inhibition = 89 % 16441066
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 = 2.4 ug/ml 18280170
NPT574 Cell Line XF498 Homo sapiens ED50 > 10 ug/ml 8496706
NPT6068 Organism Simian virus 40 Simian virus 40 Inhibition = 100 % 17498960
NPT81 Cell Line A549 Homo sapiens ED50 > 10 ug/ml 19916529
NPT148 Cell Line HCT-15 Homo sapiens ED50 = 7.5 ug/ml 11520227
NPT6068 Organism Simian virus 40 Simian virus 40 Inhibition = 100 % 16792409
NPT146 Cell Line SK-OV-3 Homo sapiens ED50 = 0.7 ug/ml 20591538

  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 NPC473752 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
0.8095 Intermediate Similarity NPC470966
0.8095 Intermediate Similarity NPC470969
0.8095 Intermediate Similarity NPC470967
0.8095 Intermediate Similarity NPC475384
0.8095 Intermediate Similarity NPC477661
0.8095 Intermediate Similarity NPC473847
0.8095 Intermediate Similarity NPC161838
0.8095 Intermediate Similarity NPC470968
0.8095 Intermediate Similarity NPC471960
0.8065 Intermediate Similarity NPC48058
0.7969 Intermediate Similarity NPC470970
0.7937 Intermediate Similarity NPC473896
0.7937 Intermediate Similarity NPC475353
0.7937 Intermediate Similarity NPC473735
0.7937 Intermediate Similarity NPC473910
0.7937 Intermediate Similarity NPC471239
0.7937 Intermediate Similarity NPC473725
0.7937 Intermediate Similarity NPC477726
0.7937 Intermediate Similarity NPC473721
0.7937 Intermediate Similarity NPC477725
0.791 Intermediate Similarity NPC470965
0.7794 Intermediate Similarity NPC477456
0.7794 Intermediate Similarity NPC477457
0.7778 Intermediate Similarity NPC473532
0.7761 Intermediate Similarity NPC66460
0.7761 Intermediate Similarity NPC271282
0.7761 Intermediate Similarity NPC325929
0.7761 Intermediate Similarity NPC168407
0.7761 Intermediate Similarity NPC475984
0.7647 Intermediate Similarity NPC29697
0.7619 Intermediate Similarity NPC26102
0.7619 Intermediate Similarity NPC187361
0.7619 Intermediate Similarity NPC477724
0.7581 Intermediate Similarity NPC170776
0.7581 Intermediate Similarity NPC475477
0.7581 Intermediate Similarity NPC471959
0.7581 Intermediate Similarity NPC329608
0.7581 Intermediate Similarity NPC76198
0.7581 Intermediate Similarity NPC9273
0.7581 Intermediate Similarity NPC89824
0.7581 Intermediate Similarity NPC165447
0.7581 Intermediate Similarity NPC224148
0.7581 Intermediate Similarity NPC294278
0.7581 Intermediate Similarity NPC256656
0.7581 Intermediate Similarity NPC477723
0.7581 Intermediate Similarity NPC197272
0.7538 Intermediate Similarity NPC311648
0.7538 Intermediate Similarity NPC470964
0.75 Intermediate Similarity NPC256209
0.75 Intermediate Similarity NPC49059
0.7463 Intermediate Similarity NPC473652
0.7424 Intermediate Similarity NPC594
0.7424 Intermediate Similarity NPC48968
0.7424 Intermediate Similarity NPC193975
0.7419 Intermediate Similarity NPC471281
0.7419 Intermediate Similarity NPC477727
0.7419 Intermediate Similarity NPC199286
0.7385 Intermediate Similarity NPC152668
0.7385 Intermediate Similarity NPC470963
0.7385 Intermediate Similarity NPC474513
0.7385 Intermediate Similarity NPC146551
0.7353 Intermediate Similarity NPC471278
0.7302 Intermediate Similarity NPC55383
0.7302 Intermediate Similarity NPC129263
0.7258 Intermediate Similarity NPC471275
0.7258 Intermediate Similarity NPC471276
0.7258 Intermediate Similarity NPC125122
0.7258 Intermediate Similarity NPC471280
0.7162 Intermediate Similarity NPC477455
0.7143 Intermediate Similarity NPC473913
0.7143 Intermediate Similarity NPC249670
0.7143 Intermediate Similarity NPC474642
0.7077 Intermediate Similarity NPC34577
0.7059 Intermediate Similarity NPC469373
0.7031 Intermediate Similarity NPC151782
0.7013 Intermediate Similarity NPC285840
0.7013 Intermediate Similarity NPC327041
0.6984 Remote Similarity NPC85079
0.6984 Remote Similarity NPC31194
0.6984 Remote Similarity NPC248884
0.6974 Remote Similarity NPC327383
0.6974 Remote Similarity NPC185186
0.697 Remote Similarity NPC110732
0.6957 Remote Similarity NPC474267
0.6935 Remote Similarity NPC35141
0.6935 Remote Similarity NPC124183
0.6923 Remote Similarity NPC142092
0.6912 Remote Similarity NPC212730
0.6912 Remote Similarity NPC44542
0.6912 Remote Similarity NPC265551
0.6875 Remote Similarity NPC470149
0.6875 Remote Similarity NPC72699
0.6875 Remote Similarity NPC470148
0.6866 Remote Similarity NPC317899
0.6825 Remote Similarity NPC471958
0.6806 Remote Similarity NPC226592
0.6806 Remote Similarity NPC470320
0.679 Remote Similarity NPC470147
0.679 Remote Similarity NPC162741
0.679 Remote Similarity NPC133226
0.679 Remote Similarity NPC91332
0.6761 Remote Similarity NPC477829
0.6753 Remote Similarity NPC329890
0.675 Remote Similarity NPC248775
0.6719 Remote Similarity NPC153538
0.6714 Remote Similarity NPC22897
0.6714 Remote Similarity NPC159650
0.6667 Remote Similarity NPC472445
0.6667 Remote Similarity NPC471279
0.6667 Remote Similarity NPC471277
0.6667 Remote Similarity NPC55063
0.6667 Remote Similarity NPC19834
0.6667 Remote Similarity NPC180725
0.6625 Remote Similarity NPC315394
0.6622 Remote Similarity NPC83965
0.662 Remote Similarity NPC299730
0.6618 Remote Similarity NPC474644
0.6613 Remote Similarity NPC101616
0.6588 Remote Similarity NPC242233
0.6582 Remote Similarity NPC260396
0.6579 Remote Similarity NPC143396
0.6579 Remote Similarity NPC470436
0.6567 Remote Similarity NPC474496
0.6567 Remote Similarity NPC61177
0.6552 Remote Similarity NPC60765
0.6538 Remote Similarity NPC329914
0.6528 Remote Similarity NPC26810
0.6522 Remote Similarity NPC474643
0.6522 Remote Similarity NPC473865
0.6515 Remote Similarity NPC93639
0.6515 Remote Similarity NPC71053
0.6515 Remote Similarity NPC59408
0.6515 Remote Similarity NPC474495
0.6515 Remote Similarity NPC473672
0.6508 Remote Similarity NPC269074
0.6508 Remote Similarity NPC474202
0.6508 Remote Similarity NPC474362
0.65 Remote Similarity NPC188860
0.6494 Remote Similarity NPC476037
0.6486 Remote Similarity NPC96414
0.6486 Remote Similarity NPC255863
0.6486 Remote Similarity NPC136164
0.6486 Remote Similarity NPC7940
0.6486 Remote Similarity NPC245947
0.6479 Remote Similarity NPC222852
0.6463 Remote Similarity NPC139712
0.6456 Remote Similarity NPC227396
0.6456 Remote Similarity NPC227814
0.6456 Remote Similarity NPC144995
0.6447 Remote Similarity NPC238223
0.6447 Remote Similarity NPC475760
0.6429 Remote Similarity NPC474577
0.6429 Remote Similarity NPC268185
0.642 Remote Similarity NPC474026
0.642 Remote Similarity NPC233071
0.642 Remote Similarity NPC473536
0.641 Remote Similarity NPC186531
0.64 Remote Similarity NPC146811
0.64 Remote Similarity NPC201356
0.6389 Remote Similarity NPC229252
0.6389 Remote Similarity NPC143857
0.6389 Remote Similarity NPC327112
0.6364 Remote Similarity NPC151481
0.6364 Remote Similarity NPC328784
0.6364 Remote Similarity NPC475004
0.6364 Remote Similarity NPC288381
0.6364 Remote Similarity NPC20934
0.6364 Remote Similarity NPC236208
0.6364 Remote Similarity NPC291437
0.6341 Remote Similarity NPC231739
0.6341 Remote Similarity NPC326753
0.6329 Remote Similarity NPC470435
0.6324 Remote Similarity NPC217188
0.6324 Remote Similarity NPC284224
0.6322 Remote Similarity NPC186332
0.6322 Remote Similarity NPC47220
0.6316 Remote Similarity NPC475443
0.6316 Remote Similarity NPC473829
0.6316 Remote Similarity NPC99619
0.6316 Remote Similarity NPC132286
0.6316 Remote Similarity NPC26500
0.631 Remote Similarity NPC315731
0.631 Remote Similarity NPC112868
0.6301 Remote Similarity NPC201939
0.6301 Remote Similarity NPC320305
0.6301 Remote Similarity NPC328776
0.6301 Remote Similarity NPC113293
0.6296 Remote Similarity NPC469880
0.6296 Remote Similarity NPC477202
0.629 Remote Similarity NPC149668
0.6286 Remote Similarity NPC472808
0.6286 Remote Similarity NPC324224
0.6282 Remote Similarity NPC316029
0.6282 Remote Similarity NPC291062
0.6282 Remote Similarity NPC94743
0.6282 Remote Similarity NPC476012
0.6282 Remote Similarity NPC4299
0.6267 Remote Similarity NPC296436
0.6267 Remote Similarity NPC176215
0.6267 Remote Similarity NPC471556

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473752 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
0.6389 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6184 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6024 Remote Similarity NPD4756 Discovery
0.5977 Remote Similarity NPD7154 Phase 3
0.5974 Remote Similarity NPD3704 Approved
0.5921 Remote Similarity NPD3197 Phase 1
0.5915 Remote Similarity NPD4627 Clinical (unspecified phase)
0.5844 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5814 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5795 Remote Similarity NPD5332 Approved
0.5795 Remote Similarity NPD5331 Approved
0.5795 Remote Similarity NPD6110 Phase 1
0.5758 Remote Similarity NPD4265 Approved
0.5753 Remote Similarity NPD8779 Phase 3
0.573 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4251 Approved
0.5714 Remote Similarity NPD4250 Approved
0.5696 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5667 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5667 Remote Similarity NPD5363 Approved
0.5604 Remote Similarity NPD4249 Approved
0.5604 Remote Similarity NPD4623 Approved
0.5604 Remote Similarity NPD4519 Discontinued

Structure

External Identifiers

PubChem CID   10327144
ChEMBL   CHEMBL450868
ZINC  

Physicochemical Properties

Molecular Weight:  670.53
ALogP:  -1.4142
MLogP:  6.19
XLogP:  16.987
# Rotatable Bonds:  34
Polar Surface Area:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  49

Download Data

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Structure MOL file  
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