Natural Product: NPC226661

Natural Product ID:  NPC226661
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H22O4
Standard InCHIKey:  QUSSPXNPULRXKG-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C20H22O4/c1-23-20-13-14-4-2-3-5-16(21)9-6-15-7-10-17(22)19(12-15)24-18(20)11-8-14/h7-8,10-13,22H,2-6,9H2,1H3
Canonical SMILES:  COc1cc2CCCCC(=O)CCc3cc(Oc1cc2)c(O)cc3
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
NPO26892 Juglans mandshurica Species Juglandaceae Eukaryota roots PMID[12444709]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 = 2.2 ug/ml 18303848
NPT139 Cell Line HT-29 Homo sapiens IC50 = 5.3 ug/ml 20805391

  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 NPC226661 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
0.9752 High Similarity NPC53305
0.9752 High Similarity NPC3221
0.9752 High Similarity NPC257589
0.9672 High Similarity NPC92207
0.9672 High Similarity NPC127937
0.9512 High Similarity NPC303680
0.9512 High Similarity NPC90128
0.9512 High Similarity NPC84076
0.944 High Similarity NPC241354
0.944 High Similarity NPC304622
0.9435 High Similarity NPC123228
0.9435 High Similarity NPC123722
0.9435 High Similarity NPC276466
0.9435 High Similarity NPC5018
0.9435 High Similarity NPC151167
0.9426 High Similarity NPC163083
0.9421 High Similarity NPC201777
0.9365 High Similarity NPC215941
0.9365 High Similarity NPC319282
0.9365 High Similarity NPC275724
0.9365 High Similarity NPC311419
0.9365 High Similarity NPC65935
0.9365 High Similarity NPC123196
0.9365 High Similarity NPC137427
0.9365 High Similarity NPC244246
0.9355 High Similarity NPC179777
0.9174 High Similarity NPC299406
0.9127 High Similarity NPC20404
0.9127 High Similarity NPC20287
0.9127 High Similarity NPC12022
0.9127 High Similarity NPC293641
0.912 High Similarity NPC280767
0.9113 High Similarity NPC257976
0.9113 High Similarity NPC242372
0.9113 High Similarity NPC4181
0.9113 High Similarity NPC164778
0.9091 High Similarity NPC470626
0.9077 High Similarity NPC68779
0.9077 High Similarity NPC176814
0.9077 High Similarity NPC4982
0.9077 High Similarity NPC300776
0.9077 High Similarity NPC5310
0.9062 High Similarity NPC172673
0.9055 High Similarity NPC278308
0.9048 High Similarity NPC276014
0.904 High Similarity NPC312404
0.904 High Similarity NPC273686
0.9032 High Similarity NPC114298
0.903 High Similarity NPC472335
0.903 High Similarity NPC472332
0.9024 High Similarity NPC158949
0.9008 High Similarity NPC293619
0.9008 High Similarity NPC152209
0.9008 High Similarity NPC204592
0.9008 High Similarity NPC86947
0.896 High Similarity NPC18984
0.896 High Similarity NPC160900
0.896 High Similarity NPC106659
0.896 High Similarity NPC229084
0.8952 High Similarity NPC194416
0.8952 High Similarity NPC290451
0.8952 High Similarity NPC177291
0.8952 High Similarity NPC127389
0.8943 High Similarity NPC117780
0.8943 High Similarity NPC56214
0.8943 High Similarity NPC165133
0.8943 High Similarity NPC227217
0.8943 High Similarity NPC232316
0.8943 High Similarity NPC95614
0.8943 High Similarity NPC242885
0.8939 High Similarity NPC90431
0.8923 High Similarity NPC239302
0.8915 High Similarity NPC66905
0.8898 High Similarity NPC304630
0.8898 High Similarity NPC17837
0.8871 High Similarity NPC207613
0.8871 High Similarity NPC109083
0.8871 High Similarity NPC269843
0.8871 High Similarity NPC224814
0.8871 High Similarity NPC60962
0.8871 High Similarity NPC14007
0.8871 High Similarity NPC189844
0.8864 High Similarity NPC113295
0.8862 High Similarity NPC310338
0.8862 High Similarity NPC281298
0.8855 High Similarity NPC327410
0.8846 High Similarity NPC469480
0.8819 High Similarity NPC194519
0.8819 High Similarity NPC87113
0.881 High Similarity NPC244876
0.881 High Similarity NPC317769
0.881 High Similarity NPC31344
0.8806 High Similarity NPC284409
0.88 High Similarity NPC343720
0.88 High Similarity NPC470212
0.88 High Similarity NPC54872
0.88 High Similarity NPC184651
0.88 High Similarity NPC473853
0.88 High Similarity NPC312675
0.88 High Similarity NPC38996
0.88 High Similarity NPC262156
0.88 High Similarity NPC324571
0.88 High Similarity NPC160380
0.88 High Similarity NPC113865
0.8769 High Similarity NPC195292
0.8769 High Similarity NPC142985
0.875 High Similarity NPC120225
0.875 High Similarity NPC191037
0.875 High Similarity NPC58607
0.875 High Similarity NPC178284
0.875 High Similarity NPC213552
0.8741 High Similarity NPC474784
0.874 High Similarity NPC114901
0.874 High Similarity NPC293701
0.874 High Similarity NPC48990
0.873 High Similarity NPC286573
0.873 High Similarity NPC85488
0.872 High Similarity NPC98305
0.8705 High Similarity NPC208507
0.8705 High Similarity NPC472333
0.8682 High Similarity NPC183181
0.8682 High Similarity NPC111247
0.8682 High Similarity NPC210355
0.8682 High Similarity NPC163332
0.8682 High Similarity NPC292056
0.8682 High Similarity NPC319625
0.8682 High Similarity NPC147821
0.8682 High Similarity NPC41706
0.8682 High Similarity NPC118787
0.8676 High Similarity NPC29599
0.8676 High Similarity NPC100675
0.8676 High Similarity NPC282291
0.8676 High Similarity NPC19158
0.8676 High Similarity NPC166137
0.8672 High Similarity NPC289459
0.8661 High Similarity NPC280704
0.8661 High Similarity NPC471693
0.8647 High Similarity NPC144662
0.8647 High Similarity NPC471110
0.8629 High Similarity NPC205502
0.8613 High Similarity NPC472410
0.8613 High Similarity NPC253481
0.8613 High Similarity NPC253722
0.8613 High Similarity NPC31751
0.8605 High Similarity NPC156854
0.8605 High Similarity NPC134431
0.8603 High Similarity NPC289690
0.8603 High Similarity NPC288452
0.8594 High Similarity NPC74478
0.8594 High Similarity NPC246704
0.8594 High Similarity NPC109822
0.8594 High Similarity NPC94276
0.8583 High Similarity NPC71090
0.8582 High Similarity NPC252343
0.8571 High Similarity NPC475468
0.856 High Similarity NPC311595
0.856 High Similarity NPC24474
0.8551 High Similarity NPC229218
0.8551 High Similarity NPC141817
0.8551 High Similarity NPC273657
0.8551 High Similarity NPC192597
0.8551 High Similarity NPC106920
0.8551 High Similarity NPC169214
0.8551 High Similarity NPC176030
0.855 High Similarity NPC83062
0.855 High Similarity NPC86030
0.855 High Similarity NPC5851
0.8548 High Similarity NPC280001
0.8548 High Similarity NPC164386
0.854 High Similarity NPC78987
0.854 High Similarity NPC326065
0.854 High Similarity NPC82336
0.8538 High Similarity NPC32163
0.8538 High Similarity NPC281020
0.8538 High Similarity NPC470699
0.8538 High Similarity NPC16651
0.8538 High Similarity NPC223807
0.8527 High Similarity NPC117214
0.8527 High Similarity NPC475169
0.8527 High Similarity NPC266705
0.8527 High Similarity NPC148627
0.8527 High Similarity NPC228771
0.8527 High Similarity NPC208950
0.8527 High Similarity NPC221077
0.8527 High Similarity NPC17943
0.8527 High Similarity NPC251855
0.8527 High Similarity NPC57490
0.8527 High Similarity NPC29008
0.8527 High Similarity NPC116907
0.8527 High Similarity NPC233410
0.8527 High Similarity NPC203133
0.8527 High Similarity NPC193544
0.8527 High Similarity NPC472093
0.8527 High Similarity NPC9067
0.8527 High Similarity NPC298757
0.8516 High Similarity NPC228922
0.8516 High Similarity NPC197757
0.8512 High Similarity NPC173746
0.8512 High Similarity NPC156840
0.8512 High Similarity NPC257124

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC226661 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
0.896 High Similarity NPD4379 Clinical (unspecified phase)
0.8512 High Similarity NPD228 Approved
0.84 Intermediate Similarity NPD5536 Phase 2
0.8374 Intermediate Similarity NPD5283 Phase 1
0.8271 Intermediate Similarity NPD3027 Phase 3
0.8219 Intermediate Similarity NPD1934 Approved
0.8214 Intermediate Similarity NPD4110 Phase 3
0.8214 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.8209 Intermediate Similarity NPD6798 Discontinued
0.8163 Intermediate Similarity NPD2801 Approved
0.8162 Intermediate Similarity NPD6355 Discontinued
0.8134 Intermediate Similarity NPD7095 Approved
0.812 Intermediate Similarity NPD9494 Approved
0.8088 Intermediate Similarity NPD4060 Phase 1
0.806 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.8054 Intermediate Similarity NPD3882 Suspended
0.8049 Intermediate Similarity NPD3021 Approved
0.8049 Intermediate Similarity NPD3022 Approved
0.8042 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.8041 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8015 Intermediate Similarity NPD6233 Phase 2
0.8015 Intermediate Similarity NPD4062 Phase 3
0.7985 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7984 Intermediate Similarity NPD1651 Approved
0.7967 Intermediate Similarity NPD2684 Approved
0.7956 Intermediate Similarity NPD1613 Approved
0.7956 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7939 Intermediate Similarity NPD1535 Discovery
0.7917 Intermediate Similarity NPD1511 Approved
0.7907 Intermediate Similarity NPD1894 Discontinued
0.7879 Intermediate Similarity NPD1481 Phase 2
0.7879 Intermediate Similarity NPD1608 Approved
0.7857 Intermediate Similarity NPD7843 Approved
0.7832 Intermediate Similarity NPD4628 Phase 3
0.7826 Intermediate Similarity NPD1558 Phase 1
0.7812 Intermediate Similarity NPD7157 Approved
0.7808 Intermediate Similarity NPD1512 Approved
0.7806 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7806 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7806 Intermediate Similarity NPD6166 Phase 2
0.7795 Intermediate Similarity NPD1241 Discontinued
0.7761 Intermediate Similarity NPD1283 Approved
0.7727 Intermediate Similarity NPD3847 Discontinued
0.7717 Intermediate Similarity NPD5535 Approved
0.7708 Intermediate Similarity NPD8166 Discontinued
0.7704 Intermediate Similarity NPD2797 Approved
0.7698 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7698 Intermediate Similarity NPD3620 Phase 2
0.7697 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD4534 Discontinued
0.7681 Intermediate Similarity NPD3268 Approved
0.7681 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7676 Intermediate Similarity NPD2935 Discontinued
0.7674 Intermediate Similarity NPD6671 Approved
0.7652 Intermediate Similarity NPD17 Approved
0.7647 Intermediate Similarity NPD6584 Phase 3
0.7643 Intermediate Similarity NPD447 Suspended
0.7632 Intermediate Similarity NPD3817 Phase 2
0.761 Intermediate Similarity NPD7074 Phase 3
0.7606 Intermediate Similarity NPD2799 Discontinued
0.7597 Intermediate Similarity NPD6234 Discontinued
0.7595 Intermediate Similarity NPD3818 Discontinued
0.7576 Intermediate Similarity NPD5585 Approved
0.7569 Intermediate Similarity NPD5958 Discontinued
0.7556 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7547 Intermediate Similarity NPD7054 Approved
0.7537 Intermediate Similarity NPD1281 Approved
0.7536 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7536 Intermediate Similarity NPD2614 Approved
0.752 Intermediate Similarity NPD968 Approved
0.7519 Intermediate Similarity NPD5846 Approved
0.7519 Intermediate Similarity NPD6516 Phase 2
0.7518 Intermediate Similarity NPD5647 Approved
0.7517 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD8032 Phase 2
0.75 Intermediate Similarity NPD2674 Phase 3
0.75 Intermediate Similarity NPD7199 Phase 2
0.75 Intermediate Similarity NPD2344 Approved
0.75 Intermediate Similarity NPD7472 Approved
0.7483 Intermediate Similarity NPD7028 Phase 2
0.7481 Intermediate Similarity NPD3972 Approved
0.7465 Intermediate Similarity NPD6653 Approved
0.7464 Intermediate Similarity NPD2861 Phase 2
0.7447 Intermediate Similarity NPD825 Approved
0.7447 Intermediate Similarity NPD2979 Phase 3
0.7447 Intermediate Similarity NPD826 Approved
0.7444 Intermediate Similarity NPD1357 Approved
0.7431 Intermediate Similarity NPD4477 Approved
0.7431 Intermediate Similarity NPD4476 Approved
0.7431 Intermediate Similarity NPD6032 Approved
0.7431 Intermediate Similarity NPD6100 Approved
0.7431 Intermediate Similarity NPD6099 Approved
0.7431 Intermediate Similarity NPD2438 Suspended
0.7426 Intermediate Similarity NPD6583 Phase 3
0.7426 Intermediate Similarity NPD2983 Phase 2
0.7426 Intermediate Similarity NPD6582 Phase 2
0.7426 Intermediate Similarity NPD2982 Phase 2
0.7417 Intermediate Similarity NPD3455 Phase 2
0.7415 Intermediate Similarity NPD6190 Approved
0.7415 Intermediate Similarity NPD2354 Approved
0.741 Intermediate Similarity NPD4908 Phase 1
0.7405 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7397 Intermediate Similarity NPD4162 Approved
0.7394 Intermediate Similarity NPD1933 Approved
0.7388 Intermediate Similarity NPD1778 Approved
0.7388 Intermediate Similarity NPD3019 Approved
0.7388 Intermediate Similarity NPD2932 Approved
0.7386 Intermediate Similarity NPD37 Approved
0.7379 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7379 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7372 Intermediate Similarity NPD1876 Approved
0.7355 Intermediate Similarity NPD4965 Approved
0.7355 Intermediate Similarity NPD4967 Phase 2
0.7355 Intermediate Similarity NPD2859 Approved
0.7355 Intermediate Similarity NPD4966 Approved
0.7355 Intermediate Similarity NPD2860 Approved
0.7353 Intermediate Similarity NPD2981 Phase 2
0.7351 Intermediate Similarity NPD2370 Clinical (unspecified phase)
0.7347 Intermediate Similarity NPD3750 Approved
0.7347 Intermediate Similarity NPD6331 Phase 2
0.7346 Intermediate Similarity NPD6797 Phase 2
0.7338 Intermediate Similarity NPD3018 Phase 2
0.7338 Intermediate Similarity NPD1465 Phase 2
0.7333 Intermediate Similarity NPD3496 Discontinued
0.7329 Intermediate Similarity NPD1549 Phase 2
0.7329 Intermediate Similarity NPD2424 Discontinued
0.7324 Intermediate Similarity NPD943 Approved
0.7324 Intermediate Similarity NPD1240 Approved
0.7323 Intermediate Similarity NPD290 Approved
0.7319 Intermediate Similarity NPD3266 Approved
0.7319 Intermediate Similarity NPD1203 Approved
0.7319 Intermediate Similarity NPD3267 Approved
0.7317 Intermediate Similarity NPD3020 Approved
0.7315 Intermediate Similarity NPD6799 Approved
0.731 Intermediate Similarity NPD1501 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD7075 Discontinued
0.7305 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD5109 Approved
0.7305 Intermediate Similarity NPD5111 Phase 2
0.7305 Intermediate Similarity NPD3144 Approved
0.7305 Intermediate Similarity NPD2313 Discontinued
0.7305 Intermediate Similarity NPD5110 Phase 2
0.7305 Intermediate Similarity NPD3145 Approved
0.7303 Intermediate Similarity NPD3866 Clinical (unspecified phase)
0.7301 Intermediate Similarity NPD7251 Discontinued
0.7299 Intermediate Similarity NPD4359 Approved
0.7297 Intermediate Similarity NPD2309 Approved
0.7292 Intermediate Similarity NPD7097 Phase 1
0.7279 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD1610 Phase 2
0.7279 Intermediate Similarity NPD3705 Approved
0.7279 Intermediate Similarity NPD3060 Approved
0.7278 Intermediate Similarity NPD8127 Discontinued
0.7273 Intermediate Similarity NPD9296 Approved
0.7273 Intermediate Similarity NPD2933 Approved
0.7273 Intermediate Similarity NPD230 Phase 1
0.7273 Intermediate Similarity NPD2934 Approved
0.7267 Intermediate Similarity NPD7228 Approved
0.7267 Intermediate Similarity NPD3146 Approved
0.7267 Intermediate Similarity NPD3688 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD258 Approved
0.7266 Intermediate Similarity NPD2798 Approved
0.7266 Intermediate Similarity NPD257 Approved
0.726 Intermediate Similarity NPD7266 Discontinued
0.726 Intermediate Similarity NPD2346 Discontinued
0.7259 Intermediate Similarity NPD4626 Approved
0.7256 Intermediate Similarity NPD7808 Phase 3
0.7256 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD4380 Phase 2
0.7254 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD6029 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD7033 Discontinued
0.7241 Intermediate Similarity NPD4308 Phase 3
0.7241 Intermediate Similarity NPD6028 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD1510 Phase 2
0.7239 Intermediate Similarity NPD1548 Phase 1
0.7239 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7233 Intermediate Similarity NPD6232 Discontinued
0.7226 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD1607 Approved
0.7222 Intermediate Similarity NPD2653 Approved
0.7222 Intermediate Similarity NPD5844 Phase 1
0.7219 Intermediate Similarity NPD5049 Phase 3
0.7219 Intermediate Similarity NPD6273 Approved
0.7215 Intermediate Similarity NPD5494 Approved
0.7211 Intermediate Similarity NPD7596 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD5451 Approved
0.7205 Intermediate Similarity NPD7473 Discontinued
0.7203 Intermediate Similarity NPD5837 Clinical (unspecified phase)
0.7203 Intermediate Similarity NPD4140 Approved
0.72 Intermediate Similarity NPD4357 Discontinued
0.72 Intermediate Similarity NPD291 Approved
0.7197 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7194 Intermediate Similarity NPD987 Approved
0.7192 Intermediate Similarity NPD2239 Approved
0.7192 Intermediate Similarity NPD2240 Approved
0.7192 Intermediate Similarity NPD2796 Approved
0.7192 Intermediate Similarity NPD2161 Phase 2

Structure

External Identifiers

PubChem CID   16116346
ChEMBL   CHEMBL465859
ZINC  

Physicochemical Properties

Molecular Weight:  326.15
ALogP:  -1.3116
MLogP:  3.22
XLogP:  3.934
# Rotatable Bonds:  3
Polar Surface Area:  55.76
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  24

Download Data

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