Natural Product: NPC321852

Natural Product ID:  NPC321852
Common Name:   2-Pentoxycarbonylbenzoic Acid
IUPAC Name:   2-pentoxycarbonylbenzoic acid
Synonyms:  
Molecular Formula:   C13H16O4
Standard InCHIKey:  FPGPRAKRYDSZAW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)
Canonical SMILES:  CCCCCOC(=O)c1ccccc1C(=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
NPO17164 Rattus norvegicus Species Muridae Eukaryota PMID[20951405]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT71 Cell Line HEK293 Homo sapiens Potency 1299 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 5173.5 nM PubChem BioAssay data set
NPT11 Individual Protein Guanine nucleotide-binding protein G(s), subunit alpha Homo sapiens Potency 11220.2 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 5623.4 nM PubChem BioAssay data set

  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 NPC321852 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
0.9903 High Similarity NPC260818
0.981 High Similarity NPC153053
0.9709 High Similarity NPC85493
0.9612 High Similarity NPC56493
0.9519 High Similarity NPC10251
0.9519 High Similarity NPC17417
0.9515 High Similarity NPC119271
0.9429 High Similarity NPC196246
0.9429 High Similarity NPC174099
0.9429 High Similarity NPC93084
0.9429 High Similarity NPC251854
0.9429 High Similarity NPC214067
0.934 High Similarity NPC1082
0.934 High Similarity NPC305912
0.932 High Similarity NPC31786
0.9252 High Similarity NPC82899
0.9252 High Similarity NPC270699
0.9029 High Similarity NPC282895
0.8909 High Similarity NPC237366
0.8909 High Similarity NPC307651
0.8857 High Similarity NPC89886
0.8835 High Similarity NPC35448
0.8835 High Similarity NPC229242
0.8835 High Similarity NPC78701
0.8818 High Similarity NPC272524
0.8796 High Similarity NPC83628
0.8796 High Similarity NPC265407
0.8762 High Similarity NPC45613
0.875 High Similarity NPC146351
0.8738 High Similarity NPC249912
0.8738 High Similarity NPC92754
0.8738 High Similarity NPC276775
0.8679 High Similarity NPC474365
0.8679 High Similarity NPC301943
0.8661 High Similarity NPC306740
0.8654 High Similarity NPC225060
0.8636 High Similarity NPC474157
0.8636 High Similarity NPC476003
0.8611 High Similarity NPC37622
0.8611 High Similarity NPC30594
0.8585 High Similarity NPC284477
0.8571 High Similarity NPC474363
0.8544 High Similarity NPC130398
0.8519 High Similarity NPC209632
0.8505 High Similarity NPC60679
0.8496 Intermediate Similarity NPC210092
0.8496 Intermediate Similarity NPC474685
0.8491 Intermediate Similarity NPC42211
0.8491 Intermediate Similarity NPC70624
0.8487 Intermediate Similarity NPC246166
0.8468 Intermediate Similarity NPC210089
0.8455 Intermediate Similarity NPC469636
0.8426 Intermediate Similarity NPC114594
0.8421 Intermediate Similarity NPC149691
0.8396 Intermediate Similarity NPC203925
0.8396 Intermediate Similarity NPC325497
0.8396 Intermediate Similarity NPC118343
0.8393 Intermediate Similarity NPC158282
0.8349 Intermediate Similarity NPC269457
0.8347 Intermediate Similarity NPC169913
0.8333 Intermediate Similarity NPC295664
0.8333 Intermediate Similarity NPC255676
0.8319 Intermediate Similarity NPC223351
0.8304 Intermediate Similarity NPC167504
0.8291 Intermediate Similarity NPC204784
0.8288 Intermediate Similarity NPC269023
0.8288 Intermediate Similarity NPC99846
0.8264 Intermediate Similarity NPC275576
0.8246 Intermediate Similarity NPC308744
0.8241 Intermediate Similarity NPC188895
0.8241 Intermediate Similarity NPC304873
0.823 Intermediate Similarity NPC79496
0.823 Intermediate Similarity NPC474314
0.8224 Intermediate Similarity NPC217621
0.8208 Intermediate Similarity NPC253423
0.8174 Intermediate Similarity NPC81808
0.8167 Intermediate Similarity NPC46634
0.8158 Intermediate Similarity NPC128368
0.8155 Intermediate Similarity NPC62765
0.813 Intermediate Similarity NPC51448
0.813 Intermediate Similarity NPC115797
0.8125 Intermediate Similarity NPC474364
0.8113 Intermediate Similarity NPC61944
0.8099 Intermediate Similarity NPC471466
0.8099 Intermediate Similarity NPC228739
0.8073 Intermediate Similarity NPC25458
0.807 Intermediate Similarity NPC66208
0.8058 Intermediate Similarity NPC173443
0.8036 Intermediate Similarity NPC211439
0.8036 Intermediate Similarity NPC249811
0.8018 Intermediate Similarity NPC105899
0.8017 Intermediate Similarity NPC472703
0.8 Intermediate Similarity NPC161611
0.7983 Intermediate Similarity NPC90522
0.7983 Intermediate Similarity NPC328459
0.7966 Intermediate Similarity NPC240664
0.7965 Intermediate Similarity NPC318327
0.7951 Intermediate Similarity NPC472704
0.7949 Intermediate Similarity NPC100353
0.7931 Intermediate Similarity NPC477411
0.7931 Intermediate Similarity NPC196075
0.7917 Intermediate Similarity NPC473243
0.7917 Intermediate Similarity NPC72977
0.7899 Intermediate Similarity NPC94637
0.7899 Intermediate Similarity NPC94298
0.7899 Intermediate Similarity NPC27633
0.789 Intermediate Similarity NPC228435
0.7885 Intermediate Similarity NPC220893
0.7876 Intermediate Similarity NPC470391
0.7874 Intermediate Similarity NPC7012
0.7864 Intermediate Similarity NPC89377
0.7863 Intermediate Similarity NPC186933
0.7857 Intermediate Similarity NPC272946
0.7851 Intermediate Similarity NPC50872
0.7845 Intermediate Similarity NPC474176
0.7838 Intermediate Similarity NPC160382
0.7829 Intermediate Similarity NPC477896
0.7829 Intermediate Similarity NPC477893
0.7826 Intermediate Similarity NPC474057
0.7826 Intermediate Similarity NPC243355
0.7823 Intermediate Similarity NPC470765
0.7797 Intermediate Similarity NPC226093
0.7788 Intermediate Similarity NPC472316
0.7788 Intermediate Similarity NPC136962
0.7788 Intermediate Similarity NPC472315
0.7788 Intermediate Similarity NPC475203
0.7788 Intermediate Similarity NPC474376
0.7768 Intermediate Similarity NPC329282
0.7767 Intermediate Similarity NPC318107
0.776 Intermediate Similarity NPC470753
0.776 Intermediate Similarity NPC473220
0.776 Intermediate Similarity NPC472706
0.776 Intermediate Similarity NPC475236
0.776 Intermediate Similarity NPC110211
0.776 Intermediate Similarity NPC204579
0.7759 Intermediate Similarity NPC212415
0.7757 Intermediate Similarity NPC261181
0.7752 Intermediate Similarity NPC472591
0.7752 Intermediate Similarity NPC329913
0.7752 Intermediate Similarity NPC43627
0.775 Intermediate Similarity NPC254233
0.7742 Intermediate Similarity NPC184219
0.7734 Intermediate Similarity NPC233692
0.7731 Intermediate Similarity NPC158157
0.7731 Intermediate Similarity NPC128825
0.7731 Intermediate Similarity NPC131192
0.7724 Intermediate Similarity NPC217756
0.7717 Intermediate Similarity NPC27712
0.7712 Intermediate Similarity NPC474095
0.7712 Intermediate Similarity NPC228936
0.7706 Intermediate Similarity NPC270654
0.7698 Intermediate Similarity NPC472707
0.7692 Intermediate Similarity NPC17693
0.7692 Intermediate Similarity NPC232888
0.7692 Intermediate Similarity NPC474097
0.7692 Intermediate Similarity NPC13784
0.7692 Intermediate Similarity NPC477367
0.7686 Intermediate Similarity NPC202015
0.7686 Intermediate Similarity NPC472708
0.768 Intermediate Similarity NPC121272
0.768 Intermediate Similarity NPC476599
0.768 Intermediate Similarity NPC49938
0.7679 Intermediate Similarity NPC91820
0.7679 Intermediate Similarity NPC82426
0.7674 Intermediate Similarity NPC477364
0.767 Intermediate Similarity NPC294134
0.767 Intermediate Similarity NPC58616
0.7669 Intermediate Similarity NPC471602
0.7669 Intermediate Similarity NPC29771
0.7669 Intermediate Similarity NPC256463
0.7669 Intermediate Similarity NPC306835
0.7669 Intermediate Similarity NPC216312
0.7669 Intermediate Similarity NPC111422
0.7669 Intermediate Similarity NPC476477
0.7669 Intermediate Similarity NPC299405
0.7667 Intermediate Similarity NPC469574
0.7667 Intermediate Similarity NPC45794
0.7661 Intermediate Similarity NPC12881
0.7661 Intermediate Similarity NPC140118
0.7661 Intermediate Similarity NPC85511
0.7658 Intermediate Similarity NPC473325
0.7652 Intermediate Similarity NPC469511
0.7652 Intermediate Similarity NPC281604
0.7647 Intermediate Similarity NPC135730
0.7638 Intermediate Similarity NPC2596
0.7638 Intermediate Similarity NPC473744
0.7636 Intermediate Similarity NPC175852
0.7636 Intermediate Similarity NPC210529
0.7636 Intermediate Similarity NPC160548
0.7634 Intermediate Similarity NPC472374
0.7634 Intermediate Similarity NPC472372
0.7632 Intermediate Similarity NPC37115
0.7627 Intermediate Similarity NPC196673
0.7627 Intermediate Similarity NPC87069
0.7623 Intermediate Similarity NPC233282
0.7619 Intermediate Similarity NPC304760
0.7619 Intermediate Similarity NPC51292
0.7615 Intermediate Similarity NPC203486
0.7615 Intermediate Similarity NPC38420
0.7615 Intermediate Similarity NPC311492

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC321852 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
0.9519 High Similarity NPD2182 Approved
0.932 High Similarity NPD164 Approved
0.8807 High Similarity NPD2181 Clinical (unspecified phase)
0.8396 Intermediate Similarity NPD1238 Approved
0.8155 Intermediate Similarity NPD9256 Approved
0.8155 Intermediate Similarity NPD9258 Approved
0.8125 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7899 Intermediate Similarity NPD9545 Approved
0.7863 Intermediate Similarity NPD5951 Approved
0.7863 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7767 Intermediate Similarity NPD9259 Approved
0.7767 Intermediate Similarity NPD9257 Approved
0.7759 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7757 Intermediate Similarity NPD1202 Approved
0.7731 Intermediate Similarity NPD9493 Approved
0.7717 Intermediate Similarity NPD7008 Discontinued
0.7679 Intermediate Similarity NPD6647 Phase 2
0.7642 Intermediate Similarity NPD518 Clinical (unspecified phase)
0.7636 Intermediate Similarity NPD9495 Approved
0.7611 Intermediate Similarity NPD1237 Approved
0.7586 Intermediate Similarity NPD2067 Discontinued
0.7519 Intermediate Similarity NPD3764 Approved
0.748 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.748 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7477 Intermediate Similarity NPD1090 Approved
0.7477 Intermediate Similarity NPD1089 Approved
0.7477 Intermediate Similarity NPD1086 Approved
0.7476 Intermediate Similarity NPD9491 Approved
0.7456 Intermediate Similarity NPD5909 Discontinued
0.744 Intermediate Similarity NPD9717 Approved
0.7411 Intermediate Similarity NPD2066 Phase 3
0.7395 Intermediate Similarity NPD5277 Phase 2
0.7383 Intermediate Similarity NPD800 Approved
0.7368 Intermediate Similarity NPD1929 Approved
0.7368 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD1930 Approved
0.736 Intermediate Similarity NPD6287 Discontinued
0.7339 Intermediate Similarity NPD1088 Approved
0.7339 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD1989 Approved
0.7281 Intermediate Similarity NPD1932 Approved
0.7273 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD2629 Approved
0.7244 Intermediate Similarity NPD182 Clinical (unspecified phase)
0.7218 Intermediate Similarity NPD230 Phase 1
0.7207 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.7207 Intermediate Similarity NPD9260 Approved
0.7207 Intermediate Similarity NPD1693 Approved
0.7206 Intermediate Similarity NPD2346 Discontinued
0.7206 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD1087 Approved
0.7167 Intermediate Similarity NPD9508 Approved
0.7156 Intermediate Similarity NPD3673 Approved
0.7156 Intermediate Similarity NPD3672 Approved
0.7154 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1317 Discontinued
0.7132 Intermediate Similarity NPD1203 Approved
0.7121 Intermediate Similarity NPD2313 Discontinued
0.7119 Intermediate Similarity NPD9267 Approved
0.7119 Intermediate Similarity NPD9264 Approved
0.7119 Intermediate Similarity NPD9263 Approved
0.7119 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD226 Approved
0.7099 Intermediate Similarity NPD6832 Phase 2
0.7091 Intermediate Similarity NPD1239 Approved
0.709 Intermediate Similarity NPD447 Suspended
0.7087 Intermediate Similarity NPD9490 Approved
0.7083 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD7702 Clinical (unspecified phase)
0.7077 Intermediate Similarity NPD1019 Discontinued
0.7077 Intermediate Similarity NPD5740 Clinical (unspecified phase)
0.7077 Intermediate Similarity NPD6085 Phase 2
0.7073 Intermediate Similarity NPD4198 Discontinued
0.7071 Intermediate Similarity NPD7236 Approved
0.7069 Intermediate Similarity NPD5738 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD1104 Approved
0.7063 Intermediate Similarity NPD5305 Approved
0.7063 Intermediate Similarity NPD5306 Approved
0.7059 Intermediate Similarity NPD74 Approved
0.7059 Intermediate Similarity NPD2799 Discontinued
0.7059 Intermediate Similarity NPD2329 Discontinued
0.7059 Intermediate Similarity NPD9266 Approved
0.7054 Intermediate Similarity NPD2198 Approved
0.7054 Intermediate Similarity NPD2199 Approved
0.705 Intermediate Similarity NPD4628 Phase 3
0.7049 Intermediate Similarity NPD1241 Discontinued
0.7037 Intermediate Similarity NPD3528 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD969 Suspended
0.7014 Intermediate Similarity NPD6591 Clinical (unspecified phase)
0.7008 Intermediate Similarity NPD4135 Approved
0.7008 Intermediate Similarity NPD4106 Approved
0.7008 Intermediate Similarity NPD4136 Approved
0.7007 Intermediate Similarity NPD2935 Discontinued
0.7 Intermediate Similarity NPD2797 Approved
0.6981 Remote Similarity NPD3971 Phase 1
0.6978 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6975 Remote Similarity NPD1358 Approved
0.6953 Remote Similarity NPD4807 Approved
0.6953 Remote Similarity NPD4806 Approved
0.693 Remote Similarity NPD1565 Approved
0.693 Remote Similarity NPD1564 Approved
0.693 Remote Similarity NPD1566 Phase 3
0.6929 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6929 Remote Similarity NPD7003 Approved
0.6929 Remote Similarity NPD1362 Clinical (unspecified phase)
0.6923 Remote Similarity NPD1283 Approved
0.6923 Remote Similarity NPD1876 Approved
0.6909 Remote Similarity NPD689 Discontinued
0.6909 Remote Similarity NPD5347 Phase 2
0.6909 Remote Similarity NPD5346 Phase 2
0.6906 Remote Similarity NPD970 Clinical (unspecified phase)
0.6905 Remote Similarity NPD1894 Discontinued
0.6899 Remote Similarity NPD1481 Phase 2
0.6899 Remote Similarity NPD4878 Approved
0.6897 Remote Similarity NPD3226 Approved
0.6891 Remote Similarity NPD3134 Approved
0.6881 Remote Similarity NPD650 Approved
0.6881 Remote Similarity NPD4793 Discontinued
0.688 Remote Similarity NPD694 Clinical (unspecified phase)
0.6875 Remote Similarity NPD3496 Discontinued
0.687 Remote Similarity NPD1470 Approved
0.687 Remote Similarity NPD553 Approved
0.687 Remote Similarity NPD552 Approved
0.687 Remote Similarity NPD9567 Approved
0.6866 Remote Similarity NPD411 Approved
0.6866 Remote Similarity NPD3268 Approved
0.6855 Remote Similarity NPD9281 Approved
0.6853 Remote Similarity NPD2533 Approved
0.6853 Remote Similarity NPD2532 Approved
0.6853 Remote Similarity NPD2534 Approved
0.685 Remote Similarity NPD4102 Approved
0.685 Remote Similarity NPD4105 Approved
0.6831 Remote Similarity NPD7440 Discontinued
0.6828 Remote Similarity NPD7239 Suspended
0.6827 Remote Similarity NPD225 Approved
0.6827 Remote Similarity NPD227 Approved
0.6825 Remote Similarity NPD2347 Approved
0.6822 Remote Similarity NPD1535 Discovery
0.6818 Remote Similarity NPD5647 Approved
0.6818 Remote Similarity NPD2798 Approved
0.6815 Remote Similarity NPD7961 Discontinued
0.6812 Remote Similarity NPD4308 Phase 3
0.6809 Remote Similarity NPD3750 Approved
0.6807 Remote Similarity NPD5048 Discontinued
0.6806 Remote Similarity NPD6273 Approved
0.6797 Remote Similarity NPD4626 Approved
0.6786 Remote Similarity NPD7609 Phase 3
0.6781 Remote Similarity NPD5808 Clinical (unspecified phase)
0.678 Remote Similarity NPD9261 Approved
0.6774 Remote Similarity NPD2652 Approved
0.6774 Remote Similarity NPD2650 Approved
0.6769 Remote Similarity NPD1608 Approved
0.6769 Remote Similarity NPD3972 Approved
0.6769 Remote Similarity NPD6637 Approved
0.6767 Remote Similarity NPD9494 Approved
0.6765 Remote Similarity NPD3373 Approved
0.6765 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6765 Remote Similarity NPD2979 Phase 3
0.6763 Remote Similarity NPD1551 Phase 2
0.675 Remote Similarity NPD6685 Approved
0.6739 Remote Similarity NPD2567 Approved
0.6739 Remote Similarity NPD2569 Approved
0.6731 Remote Similarity NPD9294 Approved
0.6727 Remote Similarity NPD1282 Approved
0.6726 Remote Similarity NPD7631 Approved
0.6724 Remote Similarity NPD5926 Approved
0.6719 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6719 Remote Similarity NPD5691 Approved
0.6718 Remote Similarity NPD5157 Phase 1
0.6718 Remote Similarity NPD5158 Clinical (unspecified phase)
0.6718 Remote Similarity NPD5159 Phase 2
0.6715 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6699 Remote Similarity NPD9716 Approved
0.6692 Remote Similarity NPD1281 Approved
0.6692 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6691 Remote Similarity NPD520 Approved
0.6691 Remote Similarity NPD6233 Phase 2
0.669 Remote Similarity NPD8166 Discontinued
0.6667 Remote Similarity NPD1563 Approved
0.6667 Remote Similarity NPD1778 Approved
0.6667 Remote Similarity NPD5667 Approved
0.6643 Remote Similarity NPD4476 Approved
0.6643 Remote Similarity NPD4477 Approved
0.6642 Remote Similarity NPD3662 Phase 3
0.6642 Remote Similarity NPD3663 Approved
0.6642 Remote Similarity NPD3664 Approved
0.6642 Remote Similarity NPD5204 Approved
0.6642 Remote Similarity NPD3661 Approved
0.6641 Remote Similarity NPD5108 Clinical (unspecified phase)
0.664 Remote Similarity NPD6010 Discontinued
0.6618 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6618 Remote Similarity NPD6798 Discontinued
0.6617 Remote Similarity NPD2159 Approved
0.6617 Remote Similarity NPD6362 Approved
0.6617 Remote Similarity NPD2625 Approved
0.6617 Remote Similarity NPD2626 Approved
0.6617 Remote Similarity NPD1164 Approved
0.6617 Remote Similarity NPD2627 Approved
0.6617 Remote Similarity NPD2160 Approved

Structure

External Identifiers

PubChem CID   90531
ChEMBL   CHEMBL1871247
ZINC  

Physicochemical Properties

Molecular Weight:  236.10
ALogP:  -1.132
MLogP:  2.45
XLogP:  3.932
# Rotatable Bonds:  9
Polar Surface Area:  63.6
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  17

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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