Natural Product: NPC475560

Natural Product ID:  NPC475560
Common Name:   Petroraspailyne B2
IUPAC Name:   (2S)-3-[(Z)-10-methyldodec-1-en-3-ynoxy]propane-1,2-diol
Synonyms:   Petroraspailyne B2
Molecular Formula:   C16H28O3
Standard InCHIKey:  CRMYJHMHQKEGTQ-SKUFQGSASA-N
Standard InCHI:  InChI=1S/C16H28O3/c1-3-15(2)11-9-7-5-4-6-8-10-12-19-14-16(18)13-17/h10,12,15-18H,3-5,7,9,11,13-14H2,1-2H3/b12-10-/t15?,16-/m0/s1
Canonical SMILES:  CCC(CCCCCC#C/C=COC[C@H](CO)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
NPO32667 petrosia sp. Species Petrosiidae Eukaryota PMID[9917297]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT111 Cell Line K562 Homo sapiens LC50 > 100 ug/ml 8295216

  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 NPC475560 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
0.9796 High Similarity NPC295765
0.8571 High Similarity NPC201948
0.8571 High Similarity NPC473866
0.8214 Intermediate Similarity NPC121034
0.7143 Intermediate Similarity NPC29234
0.6981 Remote Similarity NPC474413
0.6981 Remote Similarity NPC473539
0.6721 Remote Similarity NPC474577
0.6716 Remote Similarity NPC477980
0.6667 Remote Similarity NPC62014
0.6557 Remote Similarity NPC473865
0.6557 Remote Similarity NPC474643
0.6545 Remote Similarity NPC473914
0.6528 Remote Similarity NPC470899
0.6491 Remote Similarity NPC475153
0.6429 Remote Similarity NPC8597
0.6429 Remote Similarity NPC477983
0.6429 Remote Similarity NPC477981
0.6415 Remote Similarity NPC473625
0.6393 Remote Similarity NPC474644
0.6364 Remote Similarity NPC215358
0.6296 Remote Similarity NPC31121
0.6271 Remote Similarity NPC93639
0.6232 Remote Similarity NPC273508
0.6232 Remote Similarity NPC209327
0.6207 Remote Similarity NPC474445
0.619 Remote Similarity NPC322148
0.6164 Remote Similarity NPC81052
0.614 Remote Similarity NPC157096
0.6102 Remote Similarity NPC72699
0.6094 Remote Similarity NPC181872
0.6029 Remote Similarity NPC250836
0.6 Remote Similarity NPC151782
0.5974 Remote Similarity NPC200446
0.5962 Remote Similarity NPC174396
0.5942 Remote Similarity NPC250977
0.5942 Remote Similarity NPC477982
0.5938 Remote Similarity NPC52012
0.5932 Remote Similarity NPC248884
0.5932 Remote Similarity NPC302310
0.5932 Remote Similarity NPC31194
0.5932 Remote Similarity NPC153538
0.5932 Remote Similarity NPC85079
0.5921 Remote Similarity NPC469495
0.5902 Remote Similarity NPC473705
0.589 Remote Similarity NPC476709
0.5873 Remote Similarity NPC281590
0.5873 Remote Similarity NPC227135
0.5862 Remote Similarity NPC55063
0.5862 Remote Similarity NPC19834
0.5857 Remote Similarity NPC33583
0.5857 Remote Similarity NPC161612
0.5846 Remote Similarity NPC152438
0.5846 Remote Similarity NPC41180
0.5844 Remote Similarity NPC209995
0.5833 Remote Similarity NPC473768
0.5821 Remote Similarity NPC64971
0.5811 Remote Similarity NPC471525
0.5806 Remote Similarity NPC475723
0.5789 Remote Similarity NPC108195
0.5775 Remote Similarity NPC82315
0.5758 Remote Similarity NPC470363
0.5758 Remote Similarity NPC475931
0.5758 Remote Similarity NPC122239
0.5741 Remote Similarity NPC221022
0.5735 Remote Similarity NPC277570
0.5714 Remote Similarity NPC11796
0.5714 Remote Similarity NPC218817
0.5714 Remote Similarity NPC289979
0.5714 Remote Similarity NPC256209
0.5714 Remote Similarity NPC49059
0.5714 Remote Similarity NPC267027
0.5694 Remote Similarity NPC16964
0.569 Remote Similarity NPC87439
0.5672 Remote Similarity NPC469694
0.5667 Remote Similarity NPC125122
0.5667 Remote Similarity NPC471276
0.5667 Remote Similarity NPC471275
0.5667 Remote Similarity NPC471280
0.566 Remote Similarity NPC216416
0.566 Remote Similarity NPC177022
0.5652 Remote Similarity NPC476702
0.5645 Remote Similarity NPC236872
0.5645 Remote Similarity NPC142092
0.5634 Remote Similarity NPC473357
0.5634 Remote Similarity NPC193029
0.5616 Remote Similarity NPC129630
0.5616 Remote Similarity NPC189745
0.5614 Remote Similarity NPC144891
0.5606 Remote Similarity NPC329819
0.56 Remote Similarity NPC190859
0.56 Remote Similarity NPC104644

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475560 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
NPD

Structure

External Identifiers

PubChem CID   10849534
ChEMBL   CHEMBL508188
ZINC  

Physicochemical Properties

Molecular Weight:  268.20
ALogP:  -1.214
MLogP:  2.89
XLogP:  4.683
# Rotatable Bonds:  14
Polar Surface Area:  49.69
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  19

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs