Natural Product: NPC472264

Natural Product ID:  NPC472264
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C28H47NO4
Standard InCHIKey:  HGGYIQWUUJPSKB-MRIFWDATSA-N
Standard InCHI:  InChI=1S/C28H47NO4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)18-19-33-26(30)17-16-25-24(6)27(31)29-28(25)32/h18,20-22H,7-17,19H2,1-6H3,(H,29,31,32)/b23-18+/t21-,22-/m1/s1
Canonical SMILES:  C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/COC(=O)CCC1=C(C)C(=NC1=O)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
NPO22674 Caulerpa racemosa Species Caulerpaceae Eukaryota PMID[25497963]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 100000 nM 10.1007/s00044-011-9827-6
NPT81 Cell Line A549 Homo sapiens IC50 > 100000 nM 12954063
NPT1210 Individual Protein T-cell protein-tyrosine phosphatase Homo sapiens IC50 = 12560 nM 10.6019/CHEMBL1201861
NPT1870 Individual Protein Receptor-type tyrosine-protein phosphatase F (LAR) Homo sapiens Inhibition < 50 % 19902967
NPT205 Individual Protein Protein-tyrosine phosphatase 1C Homo sapiens Inhibition < 50 % 10479316
NPT911 Individual Protein Dual specificity phosphatase Cdc25B Homo sapiens IC50 = 42920 nM PubChem BioAssay data set
NPT206 Individual Protein Protein-tyrosine phosphatase 2C Homo sapiens Inhibition < 50 % 20547801
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 = 2300 nM 17850214

  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 NPC472264 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
0.7333 Intermediate Similarity NPC271269
0.7333 Intermediate Similarity NPC154601
0.7264 Intermediate Similarity NPC251330
0.699 Remote Similarity NPC167380
0.699 Remote Similarity NPC4834
0.6893 Remote Similarity NPC121857
0.6887 Remote Similarity NPC469598
0.6796 Remote Similarity NPC150041
0.6771 Remote Similarity NPC471296
0.6739 Remote Similarity NPC329852
0.6667 Remote Similarity NPC474828
0.6667 Remote Similarity NPC474827
0.6667 Remote Similarity NPC476344
0.6667 Remote Similarity NPC199831
0.6667 Remote Similarity NPC68001
0.6667 Remote Similarity NPC52820
0.6667 Remote Similarity NPC265662
0.6667 Remote Similarity NPC67183
0.6636 Remote Similarity NPC175531
0.6633 Remote Similarity NPC31086
0.6633 Remote Similarity NPC474865
0.663 Remote Similarity NPC474758
0.6628 Remote Similarity NPC68110
0.6607 Remote Similarity NPC122926
0.6607 Remote Similarity NPC113012
0.6607 Remote Similarity NPC469603
0.6606 Remote Similarity NPC472616
0.6606 Remote Similarity NPC469604
0.6602 Remote Similarity NPC304897
0.6593 Remote Similarity NPC257618
0.6569 Remote Similarity NPC47230
0.6569 Remote Similarity NPC17143
0.6566 Remote Similarity NPC474860
0.6566 Remote Similarity NPC471300
0.6552 Remote Similarity NPC34883
0.6526 Remote Similarity NPC108816
0.6526 Remote Similarity NPC474816
0.6526 Remote Similarity NPC93763
0.6526 Remote Similarity NPC209135
0.6518 Remote Similarity NPC24389
0.6517 Remote Similarity NPC472266
0.6509 Remote Similarity NPC150967
0.65 Remote Similarity NPC469483
0.6495 Remote Similarity NPC325031
0.6484 Remote Similarity NPC4299
0.6471 Remote Similarity NPC295312
0.6452 Remote Similarity NPC15499
0.6452 Remote Similarity NPC117746
0.6452 Remote Similarity NPC294434
0.6452 Remote Similarity NPC259599
0.6444 Remote Similarity NPC249713
0.6429 Remote Similarity NPC474099
0.6429 Remote Similarity NPC173609
0.6422 Remote Similarity NPC474244
0.6421 Remote Similarity NPC473756
0.6421 Remote Similarity NPC262747
0.6415 Remote Similarity NPC175614
0.6408 Remote Similarity NPC473448
0.64 Remote Similarity NPC30984
0.64 Remote Similarity NPC65661
0.6396 Remote Similarity NPC472615
0.6389 Remote Similarity NPC26597
0.6383 Remote Similarity NPC68624
0.6374 Remote Similarity NPC280065
0.6374 Remote Similarity NPC101622
0.6374 Remote Similarity NPC45060
0.6364 Remote Similarity NPC16488
0.6354 Remote Similarity NPC471220
0.6354 Remote Similarity NPC128276
0.6337 Remote Similarity NPC305475
0.6337 Remote Similarity NPC316426
0.6337 Remote Similarity NPC122502
0.6337 Remote Similarity NPC315395
0.6337 Remote Similarity NPC475461
0.6337 Remote Similarity NPC261721
0.633 Remote Similarity NPC474873
0.633 Remote Similarity NPC188785
0.6327 Remote Similarity NPC112868
0.6327 Remote Similarity NPC471325
0.6327 Remote Similarity NPC475944
0.6316 Remote Similarity NPC328052
0.6316 Remote Similarity NPC469880
0.6316 Remote Similarity NPC27205
0.6316 Remote Similarity NPC127578
0.6311 Remote Similarity NPC174342
0.63 Remote Similarity NPC82297
0.63 Remote Similarity NPC243618
0.63 Remote Similarity NPC149869
0.63 Remote Similarity NPC70424
0.6289 Remote Similarity NPC471299
0.6277 Remote Similarity NPC470686
0.6275 Remote Similarity NPC312561
0.6275 Remote Similarity NPC472614
0.6275 Remote Similarity NPC160138
0.6273 Remote Similarity NPC128501
0.6271 Remote Similarity NPC476190
0.6264 Remote Similarity NPC276290
0.6263 Remote Similarity NPC35556
0.6263 Remote Similarity NPC85772
0.6263 Remote Similarity NPC323251
0.6263 Remote Similarity NPC324170
0.6263 Remote Similarity NPC471298
0.6262 Remote Similarity NPC247220
0.625 Remote Similarity NPC476004
0.625 Remote Similarity NPC320630
0.625 Remote Similarity NPC474761
0.625 Remote Similarity NPC232426
0.625 Remote Similarity NPC281942
0.625 Remote Similarity NPC7563
0.625 Remote Similarity NPC57744
0.625 Remote Similarity NPC477782
0.625 Remote Similarity NPC315394
0.625 Remote Similarity NPC116177
0.625 Remote Similarity NPC155849
0.6239 Remote Similarity NPC476813
0.6239 Remote Similarity NPC103391
0.6239 Remote Similarity NPC476814
0.6239 Remote Similarity NPC472536
0.6238 Remote Similarity NPC474424
0.6238 Remote Similarity NPC261380
0.6238 Remote Similarity NPC106416
0.6238 Remote Similarity NPC86316
0.6238 Remote Similarity NPC137033
0.6238 Remote Similarity NPC255307
0.6237 Remote Similarity NPC472254
0.6226 Remote Similarity NPC469632
0.6216 Remote Similarity NPC474563
0.6214 Remote Similarity NPC227379
0.6214 Remote Similarity NPC474471
0.62 Remote Similarity NPC42476
0.62 Remote Similarity NPC40746
0.62 Remote Similarity NPC169575
0.62 Remote Similarity NPC471297
0.62 Remote Similarity NPC475947
0.62 Remote Similarity NPC474809
0.6196 Remote Similarity NPC265574
0.6196 Remote Similarity NPC151481
0.619 Remote Similarity NPC141831
0.619 Remote Similarity NPC477783
0.619 Remote Similarity NPC314500
0.6186 Remote Similarity NPC127526
0.6186 Remote Similarity NPC267231
0.6186 Remote Similarity NPC192006
0.6182 Remote Similarity NPC77703
0.6176 Remote Similarity NPC284902
0.6176 Remote Similarity NPC211892
0.6176 Remote Similarity NPC164393
0.6176 Remote Similarity NPC234038
0.6174 Remote Similarity NPC476290
0.617 Remote Similarity NPC477085
0.617 Remote Similarity NPC222244
0.617 Remote Similarity NPC16349
0.617 Remote Similarity NPC144419
0.6162 Remote Similarity NPC40228
0.6162 Remote Similarity NPC229584
0.6162 Remote Similarity NPC14203
0.6161 Remote Similarity NPC14537
0.6154 Remote Similarity NPC5509
0.6154 Remote Similarity NPC194871
0.6154 Remote Similarity NPC5485
0.6154 Remote Similarity NPC474032
0.6154 Remote Similarity NPC212598
0.6154 Remote Similarity NPC268298
0.6147 Remote Similarity NPC234542
0.6146 Remote Similarity NPC68819
0.6146 Remote Similarity NPC61863
0.6146 Remote Similarity NPC123360
0.614 Remote Similarity NPC140251
0.614 Remote Similarity NPC307903
0.6139 Remote Similarity NPC96259
0.6139 Remote Similarity NPC472957
0.6139 Remote Similarity NPC474776
0.6139 Remote Similarity NPC14575
0.6139 Remote Similarity NPC114979
0.6139 Remote Similarity NPC472958
0.6139 Remote Similarity NPC196487
0.6139 Remote Similarity NPC191476
0.6139 Remote Similarity NPC471301
0.6139 Remote Similarity NPC471302
0.6139 Remote Similarity NPC9868
0.6139 Remote Similarity NPC126518
0.6139 Remote Similarity NPC476804
0.6139 Remote Similarity NPC141193
0.6129 Remote Similarity NPC64234
0.6129 Remote Similarity NPC473361
0.6129 Remote Similarity NPC37929
0.6129 Remote Similarity NPC469660
0.6129 Remote Similarity NPC329904
0.6122 Remote Similarity NPC471597
0.6122 Remote Similarity NPC178277
0.6122 Remote Similarity NPC469620
0.6122 Remote Similarity NPC89128
0.6122 Remote Similarity NPC469617
0.6122 Remote Similarity NPC469690
0.6118 Remote Similarity NPC96663
0.6117 Remote Similarity NPC45409
0.6111 Remote Similarity NPC470688
0.6111 Remote Similarity NPC282760
0.6111 Remote Similarity NPC123141
0.6106 Remote Similarity NPC101106

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472264 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
0.6286 Remote Similarity NPD5781 Clinical (unspecified phase)
0.6271 Remote Similarity NPD7505 Discontinued
0.6261 Remote Similarity NPD7116 Clinical (unspecified phase)
0.6174 Remote Similarity NPD6420 Discontinued
0.6139 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6106 Remote Similarity NPD4211 Phase 1
0.61 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6087 Remote Similarity NPD6413 Approved
0.604 Remote Similarity NPD7154 Phase 3
0.6 Remote Similarity NPD7500 Approved
0.5946 Remote Similarity NPD6404 Discontinued
0.5943 Remote Similarity NPD46 Approved
0.5943 Remote Similarity NPD6698 Approved
0.5943 Remote Similarity NPD5785 Approved
0.5935 Remote Similarity NPD7739 Clinical (unspecified phase)
0.5934 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5922 Remote Similarity NPD6082 Clinical (unspecified phase)
0.59 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5887 Remote Similarity NPD7623 Phase 3
0.5887 Remote Similarity NPD7624 Clinical (unspecified phase)
0.5882 Remote Similarity NPD5362 Discontinued
0.5859 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5847 Remote Similarity NPD2204 Approved
0.5818 Remote Similarity NPD4228 Discovery
0.5818 Remote Similarity NPD7839 Suspended
0.5814 Remote Similarity NPD6914 Discontinued
0.5804 Remote Similarity NPD7640 Approved
0.5804 Remote Similarity NPD7639 Approved
0.5789 Remote Similarity NPD2258 Approved
0.5789 Remote Similarity NPD2259 Approved
0.5784 Remote Similarity NPD5209 Approved
0.5769 Remote Similarity NPD5363 Approved
0.575 Remote Similarity NPD1376 Discontinued
0.5743 Remote Similarity NPD4822 Approved
0.5743 Remote Similarity NPD4821 Approved
0.5743 Remote Similarity NPD4820 Approved
0.5743 Remote Similarity NPD4819 Approved
0.5728 Remote Similarity NPD5332 Approved
0.5728 Remote Similarity NPD5331 Approved
0.5714 Remote Similarity NPD7638 Approved
0.5714 Remote Similarity NPD8039 Approved
0.5714 Remote Similarity NPD7601 Clinical (unspecified phase)
0.5714 Remote Similarity NPD1719 Phase 1
0.5714 Remote Similarity NPD5786 Approved
0.57 Remote Similarity NPD4271 Approved
0.57 Remote Similarity NPD4268 Approved
0.5686 Remote Similarity NPD4790 Discontinued
0.5648 Remote Similarity NPD6095 Approved
0.5648 Remote Similarity NPD6094 Approved
0.5648 Remote Similarity NPD7838 Discovery
0.5631 Remote Similarity NPD4269 Approved
0.5631 Remote Similarity NPD6435 Approved
0.5631 Remote Similarity NPD4270 Approved
0.563 Remote Similarity NPD6421 Discontinued
0.56 Remote Similarity NPD7299 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3356396
ZINC  

Physicochemical Properties

Molecular Weight:  461.35
ALogP:  2.1153
MLogP:  3.99
XLogP:  9.48
# Rotatable Bonds:  25
Polar Surface Area:  75.96
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  33

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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