Natural Product: NPC473532

Natural Product ID:  NPC473532
Common Name:   Petrotetrayntriol A
IUPAC Name:   (3S,4E,21Z,27Z,43Z)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14,17-triol
Synonyms:  
Molecular Formula:   C46H70O3
Standard InCHIKey:  GFAQNHYXFOMKDS-MFQDNBLLSA-N
Standard InCHI:  InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-37-40-45(48)42-43-46(49)41-38-35-32-29-28-30-33-36-39-44(47)4-2/h1-2,5-6,21-22,27,31,36,39,44-49H,7-20,23-26,28-30,32-35,37,40H2/b6-5-,22-21-,31-27-,39-36+/t44-,45?,46?/m1/s1
Canonical SMILES:  C#C/C=CCCCCCCCCCCCCCC/C=CCCCC/C=CCCCC(C#CC(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
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
NPT574 Cell Line XF498 Homo sapiens ED50 = 18.5 ug/ml 16724838
NPT6068 Organism Simian virus 40 Simian virus 40 Inhibition = 100 % 24495105
NPT148 Cell Line HCT-15 Homo sapiens ED50 = 12.9 ug/ml 19113894
NPT81 Cell Line A549 Homo sapiens ED50 > 30 ug/ml PubChem BioAssay data set
NPT6068 Organism Simian virus 40 Simian virus 40 Inhibition = 63 % 18595720
NPT146 Cell Line SK-OV-3 Homo sapiens ED50 = 4.2 ug/ml 23398362
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 = 3.9 ug/ml 10.6019/CHEMBL1201861
NPT6068 Organism Simian virus 40 Simian virus 40 Inhibition = 77 % 10.6019/CHEMBL1201861

  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 NPC473532 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
0.9804 High Similarity NPC473721
0.9804 High Similarity NPC473910
0.9804 High Similarity NPC473735
0.9804 High Similarity NPC475353
0.9804 High Similarity NPC473896
0.9804 High Similarity NPC473725
0.9615 High Similarity NPC475384
0.9615 High Similarity NPC470967
0.9615 High Similarity NPC161838
0.9615 High Similarity NPC470969
0.9615 High Similarity NPC471960
0.9615 High Similarity NPC470966
0.9615 High Similarity NPC477661
0.9615 High Similarity NPC470968
0.9615 High Similarity NPC473847
0.9434 High Similarity NPC470970
0.9423 High Similarity NPC477726
0.9423 High Similarity NPC477725
0.94 High Similarity NPC475477
0.94 High Similarity NPC471959
0.94 High Similarity NPC76198
0.94 High Similarity NPC170776
0.94 High Similarity NPC294278
0.94 High Similarity NPC9273
0.94 High Similarity NPC165447
0.94 High Similarity NPC197272
0.94 High Similarity NPC224148
0.94 High Similarity NPC477723
0.94 High Similarity NPC256656
0.94 High Similarity NPC89824
0.94 High Similarity NPC329608
0.92 High Similarity NPC471281
0.92 High Similarity NPC199286
0.92 High Similarity NPC477727
0.9038 High Similarity NPC26102
0.9038 High Similarity NPC187361
0.9038 High Similarity NPC477724
0.902 High Similarity NPC55383
0.902 High Similarity NPC151782
0.9 High Similarity NPC125122
0.9 High Similarity NPC471275
0.9 High Similarity NPC471276
0.9 High Similarity NPC471280
0.8868 High Similarity NPC49059
0.8868 High Similarity NPC256209
0.8868 High Similarity NPC48058
0.8824 High Similarity NPC473913
0.8824 High Similarity NPC474642
0.8824 High Similarity NPC72699
0.8824 High Similarity NPC249670
0.8654 High Similarity NPC129263
0.8627 High Similarity NPC153538
0.8627 High Similarity NPC31194
0.8627 High Similarity NPC248884
0.8627 High Similarity NPC85079
0.8621 High Similarity NPC470965
0.86 High Similarity NPC35141
0.86 High Similarity NPC124183
0.8545 High Similarity NPC311648
0.8545 High Similarity NPC470964
0.8519 High Similarity NPC110732
0.8448 Intermediate Similarity NPC475984
0.8393 Intermediate Similarity NPC48968
0.8393 Intermediate Similarity NPC594
0.8364 Intermediate Similarity NPC474513
0.8364 Intermediate Similarity NPC146551
0.8364 Intermediate Similarity NPC152668
0.8364 Intermediate Similarity NPC470963
0.8333 Intermediate Similarity NPC34577
0.8302 Intermediate Similarity NPC474495
0.8302 Intermediate Similarity NPC93639
0.8302 Intermediate Similarity NPC71053
0.8302 Intermediate Similarity NPC59408
0.8302 Intermediate Similarity NPC473672
0.8235 Intermediate Similarity NPC55063
0.8235 Intermediate Similarity NPC19834
0.82 Intermediate Similarity NPC101616
0.8113 Intermediate Similarity NPC328784
0.8113 Intermediate Similarity NPC291437
0.8103 Intermediate Similarity NPC473652
0.8039 Intermediate Similarity NPC269074
0.8036 Intermediate Similarity NPC471239
0.8036 Intermediate Similarity NPC474644
0.7925 Intermediate Similarity NPC302310
0.7895 Intermediate Similarity NPC473865
0.7895 Intermediate Similarity NPC474643
0.7885 Intermediate Similarity NPC157096
0.7843 Intermediate Similarity NPC108195
0.7833 Intermediate Similarity NPC168407
0.7818 Intermediate Similarity NPC142092
0.78 Intermediate Similarity NPC149668
0.7778 Intermediate Similarity NPC473752
0.7759 Intermediate Similarity NPC193975
0.7705 Intermediate Similarity NPC29697
0.7679 Intermediate Similarity NPC474496
0.7667 Intermediate Similarity NPC471278
0.7547 Intermediate Similarity NPC180575
0.7541 Intermediate Similarity NPC66460
0.7541 Intermediate Similarity NPC325929
0.7541 Intermediate Similarity NPC271282
0.7451 Intermediate Similarity NPC304151
0.74 Intermediate Similarity NPC329762
0.74 Intermediate Similarity NPC103236
0.74 Intermediate Similarity NPC27444
0.7358 Intermediate Similarity NPC140501
0.7358 Intermediate Similarity NPC276825
0.7358 Intermediate Similarity NPC76976
0.7302 Intermediate Similarity NPC470320
0.7302 Intermediate Similarity NPC226592
0.7258 Intermediate Similarity NPC477829
0.7213 Intermediate Similarity NPC122239
0.7167 Intermediate Similarity NPC472445
0.7167 Intermediate Similarity NPC212730
0.7167 Intermediate Similarity NPC44542
0.7167 Intermediate Similarity NPC265551
0.7143 Intermediate Similarity NPC474460
0.7143 Intermediate Similarity NPC473768
0.7119 Intermediate Similarity NPC317899
0.7115 Intermediate Similarity NPC46248
0.7115 Intermediate Similarity NPC249801
0.7097 Intermediate Similarity NPC327112
0.7069 Intermediate Similarity NPC284224
0.7069 Intermediate Similarity NPC217188
0.7069 Intermediate Similarity NPC61177
0.7049 Intermediate Similarity NPC181872
0.7049 Intermediate Similarity NPC226848
0.6981 Remote Similarity NPC116934
0.6981 Remote Similarity NPC252978
0.6964 Remote Similarity NPC475153
0.6935 Remote Similarity NPC475931
0.6935 Remote Similarity NPC222852
0.6923 Remote Similarity NPC255863
0.6923 Remote Similarity NPC308844
0.6923 Remote Similarity NPC245947
0.6923 Remote Similarity NPC136164
0.6897 Remote Similarity NPC35756
0.6897 Remote Similarity NPC473705
0.6885 Remote Similarity NPC474577
0.6885 Remote Similarity NPC471277
0.6885 Remote Similarity NPC471279
0.6875 Remote Similarity NPC55068
0.6863 Remote Similarity NPC15934
0.6863 Remote Similarity NPC306850
0.6833 Remote Similarity NPC227135
0.6833 Remote Similarity NPC329686
0.68 Remote Similarity NPC216416
0.6792 Remote Similarity NPC213538
0.6792 Remote Similarity NPC256766
0.6792 Remote Similarity NPC206906
0.6786 Remote Similarity NPC471958
0.6765 Remote Similarity NPC291196
0.6765 Remote Similarity NPC103712
0.6727 Remote Similarity NPC160628
0.6724 Remote Similarity NPC200772
0.6724 Remote Similarity NPC29234
0.6721 Remote Similarity NPC324224
0.6721 Remote Similarity NPC472808
0.6716 Remote Similarity NPC26500
0.6716 Remote Similarity NPC99619
0.6667 Remote Similarity NPC322002
0.6667 Remote Similarity NPC474267
0.6667 Remote Similarity NPC40434
0.6667 Remote Similarity NPC34873
0.6604 Remote Similarity NPC269823
0.66 Remote Similarity NPC213767
0.6562 Remote Similarity NPC328311
0.6562 Remote Similarity NPC471081
0.6562 Remote Similarity NPC243532
0.6557 Remote Similarity NPC281590
0.6557 Remote Similarity NPC232247
0.6557 Remote Similarity NPC251666
0.6552 Remote Similarity NPC182102
0.6552 Remote Similarity NPC475071
0.6552 Remote Similarity NPC288381
0.6552 Remote Similarity NPC20934
0.6552 Remote Similarity NPC26960
0.6552 Remote Similarity NPC473487
0.6545 Remote Similarity NPC138935
0.6538 Remote Similarity NPC471282
0.6522 Remote Similarity NPC470436
0.6515 Remote Similarity NPC300593
0.6508 Remote Similarity NPC155025
0.6508 Remote Similarity NPC469373
0.6471 Remote Similarity NPC73603
0.6471 Remote Similarity NPC259299
0.6462 Remote Similarity NPC321838
0.6462 Remote Similarity NPC201939
0.6462 Remote Similarity NPC113293
0.6462 Remote Similarity NPC26810
0.6452 Remote Similarity NPC48891
0.6418 Remote Similarity NPC326268
0.6418 Remote Similarity NPC317881
0.6418 Remote Similarity NPC323045
0.6418 Remote Similarity NPC19569
0.6418 Remote Similarity NPC318420
0.6406 Remote Similarity NPC329249
0.6406 Remote Similarity NPC318306
0.6406 Remote Similarity NPC322186
0.6406 Remote Similarity NPC473866
0.6393 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 NPC473532 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
0.7358 Intermediate Similarity NPD4265 Approved
0.7097 Intermediate Similarity NPD4246 Clinical (unspecified phase)
0.6875 Remote Similarity NPD3210 Clinical (unspecified phase)
0.6301 Remote Similarity NPD8264 Approved
0.6269 Remote Similarity NPD3197 Phase 1
0.6232 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6212 Remote Similarity NPD368 Approved
0.6197 Remote Similarity NPD3212 Clinical (unspecified phase)
0.6076 Remote Similarity NPD5331 Approved
0.6076 Remote Similarity NPD5332 Approved
0.6032 Remote Similarity NPD342 Phase 1
0.6 Remote Similarity NPD585 Clinical (unspecified phase)
0.5938 Remote Similarity NPD4219 Approved
0.5873 Remote Similarity NPD4266 Approved
0.5873 Remote Similarity NPD3195 Phase 2
0.5873 Remote Similarity NPD3196 Approved
0.5873 Remote Similarity NPD3194 Approved
0.5862 Remote Similarity NPD39 Approved
0.5844 Remote Similarity NPD4268 Approved
0.5844 Remote Similarity NPD4271 Approved
0.5844 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5844 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5823 Remote Similarity NPD6898 Phase 1
0.5811 Remote Similarity NPD4732 Discontinued
0.5758 Remote Similarity NPD6109 Phase 1
0.5714 Remote Similarity NPD3172 Approved
0.5696 Remote Similarity NPD4819 Approved
0.5696 Remote Similarity NPD7332 Phase 2
0.5696 Remote Similarity NPD4821 Approved
0.5696 Remote Similarity NPD4822 Approved
0.5696 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5696 Remote Similarity NPD4252 Approved
0.5696 Remote Similarity NPD4820 Approved
0.5696 Remote Similarity NPD7514 Phase 3
0.5641 Remote Similarity NPD7145 Approved
0.5625 Remote Similarity NPD4790 Discontinued
0.5625 Remote Similarity NPD6902 Approved

Structure

External Identifiers

PubChem CID   10818208
ChEMBL   CHEMBL444755
ZINC  

Physicochemical Properties

Molecular Weight:  670.53
ALogP:  -1.1143
MLogP:  6.19
XLogP:  16.317
# 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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Structure MOL file  
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Biological Activities  
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