Natural Product: NPC470970

Natural Product ID:  NPC470970
Common Name:   (-)-Pellynol I
IUPAC Name:   (E)-dotriacont-28-en-2,4,31-triyne-1,6,18,30-tetrol
Synonyms:   (-)-Pellynol I
Molecular Formula:   C32H52O4
Standard InCHIKey:  YNXYDXSGAVYEMH-HKOYGPOVSA-N
Standard InCHI:  InChI=1S/C32H52O4/c1-2-30(34)24-18-13-9-5-3-6-10-14-19-25-31(35)26-20-15-11-7-4-8-12-16-21-27-32(36)28-22-17-23-29-33/h1,18,24,30-36H,3-16,19-21,25-27,29H2/b24-18+
Canonical SMILES:  OCC#CC#CC(CCCCCCCCCCCC(CCCCCCCCC/C=C/C(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 American Samoa PMID[23368996]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 1200 nM 18195057
NPT2 Others Unspecified IC50 = 800 nM 15646539
NPT1383 Cell Line A2058 Homo sapiens IC50 = 800 nM 18426901

  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 NPC470970 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
0.9811 High Similarity NPC161838
0.9811 High Similarity NPC471960
0.9811 High Similarity NPC473847
0.9811 High Similarity NPC475384
0.9811 High Similarity NPC470969
0.9811 High Similarity NPC470966
0.9811 High Similarity NPC470967
0.9811 High Similarity NPC477661
0.9811 High Similarity NPC470968
0.9623 High Similarity NPC473725
0.9623 High Similarity NPC477725
0.9623 High Similarity NPC475353
0.9623 High Similarity NPC473896
0.9623 High Similarity NPC473735
0.9623 High Similarity NPC477726
0.9623 High Similarity NPC473910
0.9623 High Similarity NPC473721
0.9434 High Similarity NPC473532
0.9245 High Similarity NPC187361
0.9245 High Similarity NPC26102
0.9245 High Similarity NPC477724
0.9138 High Similarity NPC470965
0.9074 High Similarity NPC256209
0.9074 High Similarity NPC49059
0.8966 High Similarity NPC475984
0.8868 High Similarity NPC55383
0.8868 High Similarity NPC256656
0.8868 High Similarity NPC294278
0.8868 High Similarity NPC9273
0.8868 High Similarity NPC475477
0.8868 High Similarity NPC76198
0.8868 High Similarity NPC129263
0.8868 High Similarity NPC329608
0.8868 High Similarity NPC471959
0.8868 High Similarity NPC477723
0.8868 High Similarity NPC165447
0.8868 High Similarity NPC170776
0.8868 High Similarity NPC197272
0.8868 High Similarity NPC89824
0.8868 High Similarity NPC224148
0.8679 High Similarity NPC471281
0.8679 High Similarity NPC199286
0.8679 High Similarity NPC477727
0.8545 High Similarity NPC34577
0.8519 High Similarity NPC151782
0.8491 Intermediate Similarity NPC471276
0.8491 Intermediate Similarity NPC125122
0.8491 Intermediate Similarity NPC471275
0.8491 Intermediate Similarity NPC471280
0.8393 Intermediate Similarity NPC110732
0.8393 Intermediate Similarity NPC48058
0.8333 Intermediate Similarity NPC72699
0.8333 Intermediate Similarity NPC474642
0.8333 Intermediate Similarity NPC473913
0.8333 Intermediate Similarity NPC249670
0.8276 Intermediate Similarity NPC48968
0.8276 Intermediate Similarity NPC594
0.8197 Intermediate Similarity NPC29697
0.8148 Intermediate Similarity NPC248884
0.8148 Intermediate Similarity NPC85079
0.8148 Intermediate Similarity NPC153538
0.8148 Intermediate Similarity NPC31194
0.8113 Intermediate Similarity NPC124183
0.8113 Intermediate Similarity NPC35141
0.8103 Intermediate Similarity NPC470964
0.8103 Intermediate Similarity NPC311648
0.8033 Intermediate Similarity NPC66460
0.8033 Intermediate Similarity NPC271282
0.8033 Intermediate Similarity NPC325929
0.7969 Intermediate Similarity NPC473752
0.7931 Intermediate Similarity NPC470963
0.7931 Intermediate Similarity NPC152668
0.7931 Intermediate Similarity NPC474513
0.7931 Intermediate Similarity NPC146551
0.7895 Intermediate Similarity NPC474496
0.7857 Intermediate Similarity NPC93639
0.7857 Intermediate Similarity NPC59408
0.7857 Intermediate Similarity NPC474495
0.7857 Intermediate Similarity NPC71053
0.7857 Intermediate Similarity NPC473672
0.7778 Intermediate Similarity NPC55063
0.7778 Intermediate Similarity NPC19834
0.7736 Intermediate Similarity NPC101616
0.7705 Intermediate Similarity NPC473652
0.7679 Intermediate Similarity NPC291437
0.7679 Intermediate Similarity NPC328784
0.7627 Intermediate Similarity NPC474644
0.7627 Intermediate Similarity NPC471239
0.7593 Intermediate Similarity NPC269074
0.7593 Intermediate Similarity NPC76976
0.75 Intermediate Similarity NPC473865
0.75 Intermediate Similarity NPC474643
0.75 Intermediate Similarity NPC470320
0.75 Intermediate Similarity NPC302310
0.75 Intermediate Similarity NPC226592
0.746 Intermediate Similarity NPC477829
0.746 Intermediate Similarity NPC168407
0.7455 Intermediate Similarity NPC157096
0.7419 Intermediate Similarity NPC122239
0.7414 Intermediate Similarity NPC142092
0.7407 Intermediate Similarity NPC108195
0.7377 Intermediate Similarity NPC193975
0.7358 Intermediate Similarity NPC149668
0.7302 Intermediate Similarity NPC471278
0.7258 Intermediate Similarity NPC226848
0.7222 Intermediate Similarity NPC252978
0.7164 Intermediate Similarity NPC26500
0.7164 Intermediate Similarity NPC99619
0.7143 Intermediate Similarity NPC180575
0.7143 Intermediate Similarity NPC474267
0.7121 Intermediate Similarity NPC245947
0.7121 Intermediate Similarity NPC255863
0.7121 Intermediate Similarity NPC136164
0.7121 Intermediate Similarity NPC308844
0.7097 Intermediate Similarity NPC474577
0.7049 Intermediate Similarity NPC317899
0.7037 Intermediate Similarity NPC249801
0.7037 Intermediate Similarity NPC304151
0.7037 Intermediate Similarity NPC46248
0.7031 Intermediate Similarity NPC327112
0.6981 Remote Similarity NPC103236
0.6981 Remote Similarity NPC329762
0.6981 Remote Similarity NPC27444
0.6964 Remote Similarity NPC140501
0.6964 Remote Similarity NPC276825
0.6957 Remote Similarity NPC103712
0.6957 Remote Similarity NPC470436
0.6957 Remote Similarity NPC291196
0.6923 Remote Similarity NPC321838
0.6912 Remote Similarity NPC73603
0.6875 Remote Similarity NPC475931
0.6866 Remote Similarity NPC326268
0.6866 Remote Similarity NPC318420
0.6825 Remote Similarity NPC52012
0.6825 Remote Similarity NPC472445
0.6825 Remote Similarity NPC471279
0.6825 Remote Similarity NPC212730
0.6825 Remote Similarity NPC44542
0.6825 Remote Similarity NPC265551
0.6825 Remote Similarity NPC471277
0.6806 Remote Similarity NPC288086
0.6792 Remote Similarity NPC471282
0.678 Remote Similarity NPC473768
0.678 Remote Similarity NPC474460
0.6774 Remote Similarity NPC281590
0.6774 Remote Similarity NPC227135
0.6769 Remote Similarity NPC328311
0.6769 Remote Similarity NPC299730
0.6769 Remote Similarity NPC243532
0.6769 Remote Similarity NPC154908
0.6769 Remote Similarity NPC252851
0.6769 Remote Similarity NPC226872
0.6769 Remote Similarity NPC158368
0.6721 Remote Similarity NPC284224
0.6721 Remote Similarity NPC61177
0.6721 Remote Similarity NPC217188
0.6719 Remote Similarity NPC469373
0.6719 Remote Similarity NPC181872
0.6719 Remote Similarity NPC23418
0.6716 Remote Similarity NPC300593
0.6714 Remote Similarity NPC143396
0.6667 Remote Similarity NPC200772
0.6667 Remote Similarity NPC470435
0.6667 Remote Similarity NPC259299
0.6667 Remote Similarity NPC329890
0.6667 Remote Similarity NPC160628
0.6667 Remote Similarity NPC201939
0.662 Remote Similarity NPC4299
0.6615 Remote Similarity NPC222852
0.661 Remote Similarity NPC475153
0.6607 Remote Similarity NPC116934
0.6575 Remote Similarity NPC227396
0.6575 Remote Similarity NPC477422
0.6571 Remote Similarity NPC324981
0.6571 Remote Similarity NPC224532
0.6571 Remote Similarity NPC305698
0.6571 Remote Similarity NPC141481
0.6571 Remote Similarity NPC473559
0.6571 Remote Similarity NPC48218
0.6567 Remote Similarity NPC55068
0.6567 Remote Similarity NPC473508
0.6557 Remote Similarity NPC35756
0.6557 Remote Similarity NPC473705
0.6522 Remote Similarity NPC328653
0.6522 Remote Similarity NPC267027
0.6515 Remote Similarity NPC99487
0.6515 Remote Similarity NPC240506
0.6508 Remote Similarity NPC54766
0.6508 Remote Similarity NPC329686
0.6508 Remote Similarity NPC52264
0.6486 Remote Similarity NPC327041
0.6486 Remote Similarity NPC285840
0.6481 Remote Similarity NPC306850
0.6481 Remote Similarity NPC15934
0.6479 Remote Similarity NPC239373
0.6479 Remote Similarity NPC304690
0.6479 Remote Similarity NPC329989
0.6479 Remote Similarity NPC236208
0.6479 Remote Similarity NPC101622
0.6479 Remote Similarity NPC471560

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470970 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
0.7031 Intermediate Similarity NPD4246 Clinical (unspecified phase)
0.6964 Remote Similarity NPD4265 Approved
0.6567 Remote Similarity NPD3210 Clinical (unspecified phase)
0.6471 Remote Similarity NPD3197 Phase 1
0.6456 Remote Similarity NPD5332 Approved
0.6456 Remote Similarity NPD5331 Approved
0.6429 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6267 Remote Similarity NPD8264 Approved
0.625 Remote Similarity NPD342 Phase 1
0.6234 Remote Similarity NPD4268 Approved
0.6234 Remote Similarity NPD4271 Approved
0.6176 Remote Similarity NPD368 Approved
0.6164 Remote Similarity NPD3212 Clinical (unspecified phase)
0.6094 Remote Similarity NPD3194 Approved
0.6094 Remote Similarity NPD3196 Approved
0.6094 Remote Similarity NPD4266 Approved
0.6094 Remote Similarity NPD3195 Phase 2
0.6076 Remote Similarity NPD4820 Approved
0.6076 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6076 Remote Similarity NPD4822 Approved
0.6076 Remote Similarity NPD4819 Approved
0.6076 Remote Similarity NPD4821 Approved
0.6026 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6 Remote Similarity NPD4790 Discontinued
0.597 Remote Similarity NPD585 Clinical (unspecified phase)
0.5952 Remote Similarity NPD7750 Discontinued
0.5938 Remote Similarity NPD3172 Approved
0.5926 Remote Similarity NPD4270 Approved
0.5926 Remote Similarity NPD4269 Approved
0.5904 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5875 Remote Similarity NPD4252 Approved
0.5854 Remote Similarity NPD7154 Phase 3
0.5854 Remote Similarity NPD5362 Discontinued
0.5823 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5802 Remote Similarity NPD6898 Phase 1
0.5789 Remote Similarity NPD4732 Discontinued
0.5765 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6949 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5363 Approved
0.5679 Remote Similarity NPD7514 Phase 3
0.5679 Remote Similarity NPD7332 Phase 2
0.5672 Remote Similarity NPD4219 Approved
0.5647 Remote Similarity NPD5786 Approved
0.5625 Remote Similarity NPD7145 Approved
0.5625 Remote Similarity NPD28 Approved
0.5625 Remote Similarity NPD29 Approved
0.561 Remote Similarity NPD6902 Approved

Structure

External Identifiers

PubChem CID   71716991
ChEMBL   CHEMBL2333792
ZINC  

Physicochemical Properties

Molecular Weight:  500.39
ALogP:  -4.7837
MLogP:  4.54
XLogP:  9.149
# Rotatable Bonds:  27
Polar Surface Area:  80.92
# H-Bond Aceptor:  4
# H-Bond Donor:  4
# Rings:  0
# Heavy Atoms:  36

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs