Natural Product: NPC477458

Natural Product ID:  NPC477458
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C21H36O2
Standard InCHIKey:  OJWOVWAXBGTAKM-ZKNZKFOISA-N
Standard InCHI:  InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20(2)22/h7-8,10-11,19,22H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-,20-19-
Canonical SMILES:  CCCCC/C=CC/C=CCCCCCCCC(=O)/C=C(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
NPO11898 Lobophora variegata Species Dictyotaceae Eukaryota at depths of 6–30 m at El Médano (Tenerife, Canary Islands) PMID[26126835]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1204 Organism Enterococcus faecalis ATCC 29212 Enterococcus faecalis ATCC 29212 Inhibition = -10 % 26126835
NPT19 Organism Escherichia coli Escherichia coli Inhibition = -2.4 % 26126835
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Inhibition = -17 % 26126835

  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 NPC477458 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
0.8235 Intermediate Similarity NPC474391
0.8214 Intermediate Similarity NPC106851
0.8214 Intermediate Similarity NPC274927
0.8103 Intermediate Similarity NPC477707
0.8 Intermediate Similarity NPC477201
0.78 Intermediate Similarity NPC474362
0.78 Intermediate Similarity NPC474202
0.7759 Intermediate Similarity NPC174447
0.7759 Intermediate Similarity NPC122521
0.7759 Intermediate Similarity NPC235242
0.7759 Intermediate Similarity NPC251042
0.7692 Intermediate Similarity NPC145311
0.7679 Intermediate Similarity NPC325977
0.7647 Intermediate Similarity NPC110234
0.7647 Intermediate Similarity NPC163751
0.7647 Intermediate Similarity NPC100380
0.7647 Intermediate Similarity NPC44363
0.7636 Intermediate Similarity NPC424
0.7636 Intermediate Similarity NPC6095
0.7636 Intermediate Similarity NPC32467
0.7636 Intermediate Similarity NPC87564
0.7636 Intermediate Similarity NPC281972
0.7636 Intermediate Similarity NPC290563
0.7636 Intermediate Similarity NPC25417
0.7636 Intermediate Similarity NPC154245
0.7636 Intermediate Similarity NPC88966
0.7636 Intermediate Similarity NPC261831
0.7636 Intermediate Similarity NPC85813
0.7627 Intermediate Similarity NPC40082
0.7593 Intermediate Similarity NPC92114
0.7547 Intermediate Similarity NPC59051
0.7541 Intermediate Similarity NPC176215
0.7541 Intermediate Similarity NPC296436
0.75 Intermediate Similarity NPC324812
0.75 Intermediate Similarity NPC477830
0.7458 Intermediate Similarity NPC143857
0.7458 Intermediate Similarity NPC229252
0.7455 Intermediate Similarity NPC36061
0.7455 Intermediate Similarity NPC139029
0.7455 Intermediate Similarity NPC1813
0.7455 Intermediate Similarity NPC294548
0.7455 Intermediate Similarity NPC70387
0.7455 Intermediate Similarity NPC321062
0.7451 Intermediate Similarity NPC239754
0.7447 Intermediate Similarity NPC155880
0.7447 Intermediate Similarity NPC92863
0.7407 Intermediate Similarity NPC262968
0.7407 Intermediate Similarity NPC234829
0.7377 Intermediate Similarity NPC7029
0.7368 Intermediate Similarity NPC18951
0.7333 Intermediate Similarity NPC168407
0.7321 Intermediate Similarity NPC322461
0.7308 Intermediate Similarity NPC8610
0.7308 Intermediate Similarity NPC262558
0.7292 Intermediate Similarity NPC217923
0.7288 Intermediate Similarity NPC473652
0.7273 Intermediate Similarity NPC281245
0.7255 Intermediate Similarity NPC267514
0.7255 Intermediate Similarity NPC145755
0.7255 Intermediate Similarity NPC25771
0.7241 Intermediate Similarity NPC192843
0.7241 Intermediate Similarity NPC281230
0.7231 Intermediate Similarity NPC94743
0.7231 Intermediate Similarity NPC291062
0.7222 Intermediate Similarity NPC15325
0.7222 Intermediate Similarity NPC224227
0.7213 Intermediate Similarity NPC143168
0.7213 Intermediate Similarity NPC53109
0.7193 Intermediate Similarity NPC275472
0.717 Intermediate Similarity NPC91495
0.717 Intermediate Similarity NPC471958
0.7167 Intermediate Similarity NPC243532
0.7143 Intermediate Similarity NPC139545
0.7143 Intermediate Similarity NPC474141
0.7143 Intermediate Similarity NPC309606
0.7143 Intermediate Similarity NPC39633
0.7143 Intermediate Similarity NPC16119
0.7115 Intermediate Similarity NPC191337
0.7097 Intermediate Similarity NPC150162
0.7077 Intermediate Similarity NPC262673
0.7069 Intermediate Similarity NPC179764
0.7069 Intermediate Similarity NPC187777
0.7059 Intermediate Similarity NPC301972
0.7059 Intermediate Similarity NPC292463
0.7049 Intermediate Similarity NPC201939
0.7037 Intermediate Similarity NPC149821
0.7037 Intermediate Similarity NPC5413
0.7031 Intermediate Similarity NPC474619
0.7 Intermediate Similarity NPC259261
0.7 Intermediate Similarity NPC329550
0.6984 Remote Similarity NPC98897
0.697 Remote Similarity NPC477455
0.6949 Remote Similarity NPC225929
0.6949 Remote Similarity NPC193695
0.6923 Remote Similarity NPC477686
0.6923 Remote Similarity NPC263382
0.6923 Remote Similarity NPC476614
0.6923 Remote Similarity NPC146376
0.6923 Remote Similarity NPC125578
0.6912 Remote Similarity NPC264178
0.6909 Remote Similarity NPC225974
0.6909 Remote Similarity NPC32351
0.6909 Remote Similarity NPC288381
0.6909 Remote Similarity NPC20934
0.6897 Remote Similarity NPC128061
0.6897 Remote Similarity NPC274290
0.6897 Remote Similarity NPC223677
0.6897 Remote Similarity NPC200845
0.6897 Remote Similarity NPC473863
0.6897 Remote Similarity NPC54766
0.6897 Remote Similarity NPC10316
0.6897 Remote Similarity NPC28779
0.6897 Remote Similarity NPC228473
0.6875 Remote Similarity NPC220061
0.6875 Remote Similarity NPC83965
0.6852 Remote Similarity NPC207292
0.6842 Remote Similarity NPC61177
0.6842 Remote Similarity NPC296311
0.6842 Remote Similarity NPC284224
0.6842 Remote Similarity NPC45283
0.6833 Remote Similarity NPC34416
0.6833 Remote Similarity NPC94991
0.6833 Remote Similarity NPC266295
0.6825 Remote Similarity NPC68343
0.6825 Remote Similarity NPC474400
0.6825 Remote Similarity NPC4638
0.6825 Remote Similarity NPC328089
0.6825 Remote Similarity NPC34622
0.6818 Remote Similarity NPC469914
0.6818 Remote Similarity NPC143396
0.68 Remote Similarity NPC113082
0.6792 Remote Similarity NPC117572
0.678 Remote Similarity NPC473733
0.6774 Remote Similarity NPC138056
0.6774 Remote Similarity NPC254449
0.6774 Remote Similarity NPC15130
0.6774 Remote Similarity NPC473212
0.6774 Remote Similarity NPC97322
0.6774 Remote Similarity NPC115752
0.6769 Remote Similarity NPC243272
0.6735 Remote Similarity NPC180840
0.6731 Remote Similarity NPC270796
0.6724 Remote Similarity NPC202850
0.6724 Remote Similarity NPC300121
0.6724 Remote Similarity NPC189677
0.6724 Remote Similarity NPC63396
0.6719 Remote Similarity NPC318420
0.6719 Remote Similarity NPC255863
0.6719 Remote Similarity NPC245947
0.6719 Remote Similarity NPC326268
0.6719 Remote Similarity NPC251118
0.6719 Remote Similarity NPC136164
0.6714 Remote Similarity NPC477708
0.6667 Remote Similarity NPC283502
0.6667 Remote Similarity NPC471751
0.6667 Remote Similarity NPC115385
0.6667 Remote Similarity NPC474321
0.6667 Remote Similarity NPC288253
0.6667 Remote Similarity NPC57463
0.6667 Remote Similarity NPC151728
0.6667 Remote Similarity NPC227396
0.6667 Remote Similarity NPC473210
0.6667 Remote Similarity NPC230823
0.6667 Remote Similarity NPC473211
0.6667 Remote Similarity NPC7754
0.6667 Remote Similarity NPC471752
0.6667 Remote Similarity NPC270170
0.6615 Remote Similarity NPC197089
0.6615 Remote Similarity NPC187315
0.6613 Remote Similarity NPC25853
0.661 Remote Similarity NPC471239
0.6607 Remote Similarity NPC118788
0.6567 Remote Similarity NPC256846
0.6567 Remote Similarity NPC94488
0.6562 Remote Similarity NPC470320
0.6562 Remote Similarity NPC473902
0.6557 Remote Similarity NPC30215
0.6557 Remote Similarity NPC311852
0.6557 Remote Similarity NPC320421
0.6552 Remote Similarity NPC217188
0.6552 Remote Similarity NPC268564
0.6552 Remote Similarity NPC71761
0.6545 Remote Similarity NPC180534
0.6538 Remote Similarity NPC67920
0.6538 Remote Similarity NPC298710
0.6538 Remote Similarity NPC287397
0.6531 Remote Similarity NPC185839
0.6515 Remote Similarity NPC99619
0.6515 Remote Similarity NPC104537
0.6515 Remote Similarity NPC22101
0.6515 Remote Similarity NPC271921
0.6515 Remote Similarity NPC127091
0.6515 Remote Similarity NPC473213
0.6515 Remote Similarity NPC473829
0.6515 Remote Similarity NPC330426
0.6515 Remote Similarity NPC26500
0.6515 Remote Similarity NPC475443
0.6515 Remote Similarity NPC148192
0.6515 Remote Similarity NPC278895
0.6508 Remote Similarity NPC260573

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477458 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
0.7636 Intermediate Similarity NPD3195 Phase 2
0.7636 Intermediate Similarity NPD4266 Approved
0.7636 Intermediate Similarity NPD3196 Approved
0.7636 Intermediate Similarity NPD3194 Approved
0.7455 Intermediate Similarity NPD3172 Approved
0.7407 Intermediate Similarity NPD29 Approved
0.7407 Intermediate Similarity NPD28 Approved
0.7213 Intermediate Similarity NPD2664 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD4627 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6108 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7331 Phase 2
0.7115 Intermediate Similarity NPD39 Approved
0.7037 Intermediate Similarity NPD3173 Approved
0.6939 Remote Similarity NPD5783 Phase 3
0.6825 Remote Similarity NPD3197 Phase 1
0.6792 Remote Similarity NPD3174 Discontinued
0.6792 Remote Similarity NPD4222 Approved
0.6731 Remote Similarity NPD5326 Phase 3
0.6545 Remote Similarity NPD622 Approved
0.6462 Remote Similarity NPD7341 Phase 2
0.6364 Remote Similarity NPD3704 Approved
0.6349 Remote Similarity NPD4246 Clinical (unspecified phase)
0.625 Remote Similarity NPD5343 Approved
0.6164 Remote Similarity NPD4756 Discovery
0.614 Remote Similarity NPD4220 Pre-registration
0.6129 Remote Similarity NPD8779 Phase 3
0.6087 Remote Similarity NPD4137 Phase 3
0.6 Remote Similarity NPD4691 Approved
0.6 Remote Similarity NPD6096 Approved
0.6 Remote Similarity NPD6097 Approved
0.6 Remote Similarity NPD4747 Approved
0.5972 Remote Similarity NPD4687 Approved
0.5972 Remote Similarity NPD4058 Approved
0.5972 Remote Similarity NPD5733 Approved
0.5921 Remote Similarity NPD8259 Clinical (unspecified phase)
0.5921 Remote Similarity NPD4695 Discontinued
0.5915 Remote Similarity NPD5276 Approved
0.5902 Remote Similarity NPD539 Approved
0.5867 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5797 Remote Similarity NPD3709 Clinical (unspecified phase)
0.5797 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5781 Remote Similarity NPD6109 Phase 1
0.5781 Remote Similarity NPD287 Approved
0.5758 Remote Similarity NPD4193 Approved
0.5758 Remote Similarity NPD4194 Approved
0.5758 Remote Similarity NPD4191 Approved
0.5758 Remote Similarity NPD4192 Approved
0.575 Remote Similarity NPD5363 Approved
0.5714 Remote Similarity NPD5368 Approved
0.5714 Remote Similarity NPD4252 Approved
0.5641 Remote Similarity NPD5369 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3590510
ZINC  

Physicochemical Properties

Molecular Weight:  320.27
ALogP:  -0.735
MLogP:  3.55
XLogP:  8.318
# Rotatable Bonds:  18
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  23

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs