Natural Product: NPC473910

Natural Product ID:  NPC473910
Common Name:   Petrocortyne E
IUPAC Name:   (3R,4E,14R,22E,27Z,43Z)-hexatetraconta-4,22,27,43-tetraen-1,12,15,45-tetrayne-3,14,21-triol
Synonyms:   Petrocortyne E
Molecular Formula:   C46H70O3
Standard InCHIKey:  YDDFBFYVVQPBKW-IHCRENFYSA-N
Standard InCHI:  InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-35-40-45(48)42-37-32-33-38-43-46(49)41-36-31-28-25-24-26-29-34-39-44(47)4-2/h1-2,5-6,21-22,34-35,39-40,44-49H,7-20,23-33,37,42H2/b6-5-,22-21-,39-34+,40-35+/t44-,45?,46+/m0/s1
Canonical SMILES:  C#C/C=CCCCCCCCCCCCCCC/C=CCCC/C=C/C(CCCCC#C[C@@H](C#CCCCCCC/C=C/[C@H](C#C)O)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
NPO30927 Petrosia Genus Petrosiidae Eukaryota PMID[9784165]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens LC50 = 7000 nM 15165131
NPT545 Individual Protein Phospholipase A2 group 1B Homo sapiens Inhibition = 48 % PubChem BioAssay data set

  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 NPC473910 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 NPC473735
1.0 High Similarity NPC473725
1.0 High Similarity NPC473896
1.0 High Similarity NPC473721
1.0 High Similarity NPC475353
0.9808 High Similarity NPC473847
0.9808 High Similarity NPC161838
0.9808 High Similarity NPC471960
0.9808 High Similarity NPC475384
0.9808 High Similarity NPC470969
0.9808 High Similarity NPC470967
0.9808 High Similarity NPC470966
0.9808 High Similarity NPC470968
0.9808 High Similarity NPC477661
0.9804 High Similarity NPC473532
0.9623 High Similarity NPC470970
0.9615 High Similarity NPC477725
0.9615 High Similarity NPC477726
0.9231 High Similarity NPC187361
0.9231 High Similarity NPC26102
0.9231 High Similarity NPC477724
0.9216 High Similarity NPC76198
0.9216 High Similarity NPC170776
0.9216 High Similarity NPC165447
0.9216 High Similarity NPC329608
0.9216 High Similarity NPC224148
0.9216 High Similarity NPC475477
0.9216 High Similarity NPC294278
0.9216 High Similarity NPC256656
0.9216 High Similarity NPC471959
0.9216 High Similarity NPC197272
0.9216 High Similarity NPC9273
0.9216 High Similarity NPC477723
0.9216 High Similarity NPC89824
0.9057 High Similarity NPC256209
0.9057 High Similarity NPC49059
0.902 High Similarity NPC199286
0.902 High Similarity NPC471281
0.902 High Similarity NPC477727
0.8846 High Similarity NPC55383
0.8846 High Similarity NPC151782
0.8846 High Similarity NPC129263
0.8824 High Similarity NPC471275
0.8824 High Similarity NPC471280
0.8824 High Similarity NPC125122
0.8824 High Similarity NPC471276
0.8793 High Similarity NPC470965
0.8704 High Similarity NPC48058
0.8704 High Similarity NPC110732
0.8654 High Similarity NPC473913
0.8654 High Similarity NPC249670
0.8654 High Similarity NPC72699
0.8654 High Similarity NPC474642
0.8621 High Similarity NPC475984
0.8519 High Similarity NPC34577
0.8462 Intermediate Similarity NPC248884
0.8462 Intermediate Similarity NPC31194
0.8462 Intermediate Similarity NPC85079
0.8462 Intermediate Similarity NPC153538
0.8431 Intermediate Similarity NPC35141
0.8431 Intermediate Similarity NPC124183
0.8393 Intermediate Similarity NPC470964
0.8393 Intermediate Similarity NPC311648
0.8246 Intermediate Similarity NPC594
0.8246 Intermediate Similarity NPC48968
0.8214 Intermediate Similarity NPC152668
0.8214 Intermediate Similarity NPC470963
0.8214 Intermediate Similarity NPC146551
0.8214 Intermediate Similarity NPC474513
0.8148 Intermediate Similarity NPC474495
0.8148 Intermediate Similarity NPC71053
0.8148 Intermediate Similarity NPC473672
0.8148 Intermediate Similarity NPC59408
0.8148 Intermediate Similarity NPC93639
0.8077 Intermediate Similarity NPC19834
0.8077 Intermediate Similarity NPC55063
0.8039 Intermediate Similarity NPC101616
0.7966 Intermediate Similarity NPC473652
0.7963 Intermediate Similarity NPC328784
0.7963 Intermediate Similarity NPC291437
0.7937 Intermediate Similarity NPC473752
0.7895 Intermediate Similarity NPC471239
0.7895 Intermediate Similarity NPC474644
0.7885 Intermediate Similarity NPC269074
0.7869 Intermediate Similarity NPC29697
0.7857 Intermediate Similarity NPC474496
0.7778 Intermediate Similarity NPC302310
0.7759 Intermediate Similarity NPC473865
0.7759 Intermediate Similarity NPC474643
0.7736 Intermediate Similarity NPC157096
0.7705 Intermediate Similarity NPC66460
0.7705 Intermediate Similarity NPC168407
0.7705 Intermediate Similarity NPC271282
0.7705 Intermediate Similarity NPC325929
0.7692 Intermediate Similarity NPC108195
0.7679 Intermediate Similarity NPC142092
0.7647 Intermediate Similarity NPC149668
0.7627 Intermediate Similarity NPC193975
0.7547 Intermediate Similarity NPC76976
0.7541 Intermediate Similarity NPC471278
0.746 Intermediate Similarity NPC470320
0.746 Intermediate Similarity NPC226592
0.7419 Intermediate Similarity NPC477829
0.7407 Intermediate Similarity NPC180575
0.7377 Intermediate Similarity NPC122239
0.7308 Intermediate Similarity NPC46248
0.7308 Intermediate Similarity NPC249801
0.7308 Intermediate Similarity NPC304151
0.7288 Intermediate Similarity NPC317899
0.7258 Intermediate Similarity NPC327112
0.7255 Intermediate Similarity NPC329762
0.7255 Intermediate Similarity NPC27444
0.7255 Intermediate Similarity NPC103236
0.7222 Intermediate Similarity NPC276825
0.7222 Intermediate Similarity NPC140501
0.7213 Intermediate Similarity NPC226848
0.717 Intermediate Similarity NPC252978
0.7097 Intermediate Similarity NPC475931
0.7077 Intermediate Similarity NPC136164
0.7077 Intermediate Similarity NPC245947
0.7077 Intermediate Similarity NPC308844
0.7077 Intermediate Similarity NPC255863
0.7049 Intermediate Similarity NPC44542
0.7049 Intermediate Similarity NPC212730
0.7049 Intermediate Similarity NPC474577
0.7049 Intermediate Similarity NPC265551
0.7049 Intermediate Similarity NPC472445
0.7018 Intermediate Similarity NPC473768
0.7018 Intermediate Similarity NPC474460
0.7 Intermediate Similarity NPC227135
0.6949 Remote Similarity NPC284224
0.6949 Remote Similarity NPC61177
0.6949 Remote Similarity NPC217188
0.6935 Remote Similarity NPC181872
0.6912 Remote Similarity NPC291196
0.6912 Remote Similarity NPC103712
0.6866 Remote Similarity NPC26500
0.6866 Remote Similarity NPC99619
0.6852 Remote Similarity NPC116934
0.6842 Remote Similarity NPC475153
0.6825 Remote Similarity NPC222852
0.6825 Remote Similarity NPC474267
0.678 Remote Similarity NPC473705
0.678 Remote Similarity NPC35756
0.6774 Remote Similarity NPC471277
0.6774 Remote Similarity NPC471279
0.6769 Remote Similarity NPC55068
0.6731 Remote Similarity NPC471282
0.6731 Remote Similarity NPC15934
0.6731 Remote Similarity NPC306850
0.6721 Remote Similarity NPC329686
0.6721 Remote Similarity NPC281590
0.6719 Remote Similarity NPC243532
0.6719 Remote Similarity NPC328311
0.6667 Remote Similarity NPC213538
0.6667 Remote Similarity NPC206906
0.6667 Remote Similarity NPC256766
0.6667 Remote Similarity NPC469373
0.6667 Remote Similarity NPC470436
0.6667 Remote Similarity NPC155025
0.6667 Remote Similarity NPC216416
0.6667 Remote Similarity NPC471958
0.6667 Remote Similarity NPC300593
0.6618 Remote Similarity NPC73603
0.6618 Remote Similarity NPC259299
0.6615 Remote Similarity NPC321838
0.6615 Remote Similarity NPC113293
0.6615 Remote Similarity NPC201939
0.6613 Remote Similarity NPC324224
0.6613 Remote Similarity NPC48891
0.6613 Remote Similarity NPC472808
0.661 Remote Similarity NPC200772
0.661 Remote Similarity NPC29234
0.6607 Remote Similarity NPC160628
0.6567 Remote Similarity NPC318420
0.6567 Remote Similarity NPC323045
0.6567 Remote Similarity NPC317881
0.6567 Remote Similarity NPC19569
0.6567 Remote Similarity NPC326268
0.6562 Remote Similarity NPC322002
0.6557 Remote Similarity NPC137538
0.6538 Remote Similarity NPC34873
0.6538 Remote Similarity NPC40434
0.6528 Remote Similarity NPC477422
0.6528 Remote Similarity NPC288086
0.6522 Remote Similarity NPC224532
0.6522 Remote Similarity NPC305698
0.6515 Remote Similarity NPC473508
0.6508 Remote Similarity NPC52012
0.6481 Remote Similarity NPC269823
0.6471 Remote Similarity NPC328653
0.6471 Remote Similarity NPC267027
0.6471 Remote Similarity NPC213767
0.6462 Remote Similarity NPC99487
0.6462 Remote Similarity NPC471081
0.6462 Remote Similarity NPC158368
0.6462 Remote Similarity NPC154908
0.6462 Remote Similarity NPC252851
0.6462 Remote Similarity NPC226872
0.6462 Remote Similarity NPC299730

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473910 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
0.7258 Intermediate Similarity NPD4246 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD4265 Approved
0.6769 Remote Similarity NPD3210 Clinical (unspecified phase)
0.6438 Remote Similarity NPD8264 Approved
0.6418 Remote Similarity NPD3197 Phase 1
0.6377 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6364 Remote Similarity NPD368 Approved
0.6203 Remote Similarity NPD5331 Approved
0.6203 Remote Similarity NPD5332 Approved
0.619 Remote Similarity NPD342 Phase 1
0.6111 Remote Similarity NPD3212 Clinical (unspecified phase)
0.6032 Remote Similarity NPD3196 Approved
0.6032 Remote Similarity NPD4266 Approved
0.6032 Remote Similarity NPD3195 Phase 2
0.6032 Remote Similarity NPD3194 Approved
0.5974 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5974 Remote Similarity NPD4271 Approved
0.5974 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5974 Remote Similarity NPD4268 Approved
0.5949 Remote Similarity NPD6898 Phase 1
0.5946 Remote Similarity NPD4732 Discontinued
0.5909 Remote Similarity NPD585 Clinical (unspecified phase)
0.5873 Remote Similarity NPD3172 Approved
0.5846 Remote Similarity NPD4219 Approved
0.5823 Remote Similarity NPD4820 Approved
0.5823 Remote Similarity NPD4821 Approved
0.5823 Remote Similarity NPD7332 Phase 2
0.5823 Remote Similarity NPD4819 Approved
0.5823 Remote Similarity NPD4252 Approved
0.5823 Remote Similarity NPD7514 Phase 3
0.5823 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5823 Remote Similarity NPD4822 Approved
0.5769 Remote Similarity NPD7145 Approved
0.5763 Remote Similarity NPD39 Approved
0.575 Remote Similarity NPD6902 Approved
0.575 Remote Similarity NPD4790 Discontinued
0.5738 Remote Similarity NPD3173 Approved
0.5714 Remote Similarity NPD7750 Discontinued
0.5714 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5696 Remote Similarity NPD6683 Phase 2
0.5679 Remote Similarity NPD4269 Approved
0.5679 Remote Similarity NPD4270 Approved
0.5676 Remote Similarity NPD7144 Approved
0.5676 Remote Similarity NPD7143 Approved
0.5672 Remote Similarity NPD6109 Phase 1
0.5663 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5641 Remote Similarity NPD5776 Phase 2
0.5641 Remote Similarity NPD6925 Approved
0.561 Remote Similarity NPD7154 Phase 3
0.561 Remote Similarity NPD5362 Discontinued
0.56 Remote Similarity NPD7150 Approved
0.56 Remote Similarity NPD7152 Approved
0.56 Remote Similarity NPD7151 Approved

Structure

External Identifiers

PubChem CID   10604495
ChEMBL   CHEMBL455028
ZINC  

Physicochemical Properties

Molecular Weight:  670.53
ALogP:  -1.3075
MLogP:  6.19
XLogP:  15.895
# Rotatable Bonds:  34
Polar Surface Area:  60.69
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  49

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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