Natural Product: NPC260601

Natural Product ID:  NPC260601
Common Name:   3-Hydroxy-7-Methoxy-2-Methyl-1,4-Benzoxazine-4-Carbaldehyde
IUPAC Name:   3-hydroxy-7-methoxy-2-methyl-1,4-benzoxazine-4-carbaldehyde
Synonyms:  
Molecular Formula:   C11H11NO4
Standard InCHIKey:  FSESDGVQESQCTF-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H11NO4/c1-7-11(14)12(6-13)9-4-3-8(15-2)5-10(9)16-7/h3-6,14H,1-2H3
Canonical SMILES:  O=CN1C(=C(C)Oc2c1ccc(c2)OC)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
NPO4868 Capparis sikkimensis Species Capparaceae Eukaryota PMID[12798338]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell Line MCF7 Homo sapiens ED50 = 4 ug/ml 17884494
NPT81 Cell Line A549 Homo sapiens ED50 = 3.6 ug/ml 17884494
NPT306 Cell Line PC-3 Homo sapiens ED50 = 4.7 ug/ml 17942307
NPT2 Others Unspecified ED50 = 2.4 ug/ml 17942307
NPT1178 Cell Line KB 3-1 Homo sapiens ED50 = 3.5 ug/ml 17942307
NPT147 Cell Line SK-MEL-2 Homo sapiens Inhibition = 30 % 18207393
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 > 5 ug/ml 18311894
NPT180 Cell Line HCT-8 Homo sapiens ED50 = 3.6 ug/ml 17576842
NPT1535 Cell Line U-87 MG Homo sapiens ED50 > 5 ug/ml 19309154
NPT1535 Cell Line U-87 MG Homo sapiens Inhibition = 36 % 19309154

  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 NPC260601 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
0.9851 High Similarity NPC476462
0.8121 Intermediate Similarity NPC473769
0.7853 Intermediate Similarity NPC290069
0.7805 Intermediate Similarity NPC220560
0.7707 Intermediate Similarity NPC112766
0.7566 Intermediate Similarity NPC168750
0.7547 Intermediate Similarity NPC70549
0.7483 Intermediate Similarity NPC315632
0.7346 Intermediate Similarity NPC306366
0.7319 Intermediate Similarity NPC264782
0.7303 Intermediate Similarity NPC476475
0.7267 Intermediate Similarity NPC297584
0.7181 Intermediate Similarity NPC473987
0.7108 Intermediate Similarity NPC204179
0.6974 Remote Similarity NPC208022
0.697 Remote Similarity NPC301163
0.6928 Remote Similarity NPC231862
0.6923 Remote Similarity NPC314948
0.6831 Remote Similarity NPC478049
0.6786 Remote Similarity NPC57105
0.6765 Remote Similarity NPC314861
0.6761 Remote Similarity NPC116096
0.6747 Remote Similarity NPC315257
0.6704 Remote Similarity NPC262725
0.6689 Remote Similarity NPC250476
0.6667 Remote Similarity NPC471825
0.6648 Remote Similarity NPC287152
0.6608 Remote Similarity NPC70172
0.6605 Remote Similarity NPC473874
0.6581 Remote Similarity NPC313466
0.6579 Remote Similarity NPC470484
0.6562 Remote Similarity NPC314113
0.6549 Remote Similarity NPC255721
0.6529 Remote Similarity NPC93653
0.6529 Remote Similarity NPC19023
0.6525 Remote Similarity NPC76327
0.6516 Remote Similarity NPC231382
0.6503 Remote Similarity NPC226914
0.6489 Remote Similarity NPC220408
0.6448 Remote Similarity NPC217294
0.6423 Remote Similarity NPC313918
0.6404 Remote Similarity NPC315631
0.6369 Remote Similarity NPC316161
0.6364 Remote Similarity NPC110337
0.6354 Remote Similarity NPC98197
0.6337 Remote Similarity NPC235628
0.6337 Remote Similarity NPC320064
0.6328 Remote Similarity NPC73280
0.6313 Remote Similarity NPC30749
0.6296 Remote Similarity NPC47986
0.6284 Remote Similarity NPC313886
0.6276 Remote Similarity NPC95977
0.6271 Remote Similarity NPC471648
0.6269 Remote Similarity NPC302546
0.6257 Remote Similarity NPC10875
0.6257 Remote Similarity NPC10730
0.6241 Remote Similarity NPC311660
0.6224 Remote Similarity NPC473653
0.6214 Remote Similarity NPC70201
0.6209 Remote Similarity NPC472163
0.6207 Remote Similarity NPC315498
0.6207 Remote Similarity NPC230942
0.6204 Remote Similarity NPC16649
0.6203 Remote Similarity NPC1820
0.6203 Remote Similarity NPC475411
0.6196 Remote Similarity NPC204156
0.6194 Remote Similarity NPC47422
0.6188 Remote Similarity NPC182853
0.6181 Remote Similarity NPC305542
0.6178 Remote Similarity NPC234933
0.617 Remote Similarity NPC206109
0.617 Remote Similarity NPC114039
0.6159 Remote Similarity NPC212850
0.6159 Remote Similarity NPC83289
0.6159 Remote Similarity NPC189724
0.615 Remote Similarity NPC268223
0.6149 Remote Similarity NPC322735
0.6136 Remote Similarity NPC299582
0.6135 Remote Similarity NPC214036
0.6135 Remote Similarity NPC113236
0.6134 Remote Similarity NPC15987
0.6129 Remote Similarity NPC66083
0.6125 Remote Similarity NPC274732
0.612 Remote Similarity NPC197335
0.6118 Remote Similarity NPC321869
0.6108 Remote Similarity NPC42591
0.6108 Remote Similarity NPC195120
0.6107 Remote Similarity NPC329190
0.6102 Remote Similarity NPC127362
0.6098 Remote Similarity NPC118189
0.6094 Remote Similarity NPC112937
0.6091 Remote Similarity NPC212123
0.6091 Remote Similarity NPC198160
0.6087 Remote Similarity NPC314659
0.6084 Remote Similarity NPC308197
0.6082 Remote Similarity NPC214368
0.608 Remote Similarity NPC118511
0.6075 Remote Similarity NPC61350
0.6069 Remote Similarity NPC44836
0.6054 Remote Similarity NPC106141
0.6054 Remote Similarity NPC469829
0.6054 Remote Similarity NPC9336
0.6042 Remote Similarity NPC272706
0.6033 Remote Similarity NPC288305
0.6033 Remote Similarity NPC270301
0.6033 Remote Similarity NPC118776
0.6029 Remote Similarity NPC87560
0.6029 Remote Similarity NPC134702
0.6028 Remote Similarity NPC314702
0.6023 Remote Similarity NPC257763
0.602 Remote Similarity NPC116178
0.6019 Remote Similarity NPC76478
0.6012 Remote Similarity NPC247298
0.6012 Remote Similarity NPC138365
0.6011 Remote Similarity NPC471652
0.6011 Remote Similarity NPC110741
0.6 Remote Similarity NPC469831
0.6 Remote Similarity NPC85482
0.599 Remote Similarity NPC108847
0.599 Remote Similarity NPC217903
0.599 Remote Similarity NPC321166
0.599 Remote Similarity NPC251071
0.5989 Remote Similarity NPC87391
0.5989 Remote Similarity NPC288943
0.5978 Remote Similarity NPC1527
0.5976 Remote Similarity NPC9373
0.5971 Remote Similarity NPC118154
0.5971 Remote Similarity NPC157983
0.597 Remote Similarity NPC220241
0.597 Remote Similarity NPC218303
0.597 Remote Similarity NPC295479
0.5969 Remote Similarity NPC78284
0.5969 Remote Similarity NPC279401
0.5969 Remote Similarity NPC79293
0.5968 Remote Similarity NPC62069
0.5967 Remote Similarity NPC204908
0.5967 Remote Similarity NPC83198
0.5961 Remote Similarity NPC148391
0.5956 Remote Similarity NPC283152
0.5955 Remote Similarity NPC24954
0.5952 Remote Similarity NPC140296
0.5952 Remote Similarity NPC13249
0.5951 Remote Similarity NPC29650
0.5947 Remote Similarity NPC469390
0.5947 Remote Similarity NPC470483
0.5946 Remote Similarity NPC329358
0.5941 Remote Similarity NPC245974
0.5931 Remote Similarity NPC234772
0.5931 Remote Similarity NPC307875
0.593 Remote Similarity NPC16249
0.5921 Remote Similarity NPC128633
0.5921 Remote Similarity NPC258992
0.5917 Remote Similarity NPC244338
0.5913 Remote Similarity NPC148124
0.5912 Remote Similarity NPC218323
0.5912 Remote Similarity NPC471604
0.5909 Remote Similarity NPC298796
0.5906 Remote Similarity NPC255068
0.5906 Remote Similarity NPC242000
0.5904 Remote Similarity NPC36434
0.5902 Remote Similarity NPC286195
0.5902 Remote Similarity NPC168153
0.5901 Remote Similarity NPC200555
0.5901 Remote Similarity NPC196026
0.59 Remote Similarity NPC308392
0.5899 Remote Similarity NPC139506
0.5899 Remote Similarity NPC292143
0.5897 Remote Similarity NPC241263
0.5895 Remote Similarity NPC45389
0.5892 Remote Similarity NPC5167
0.589 Remote Similarity NPC232654
0.5888 Remote Similarity NPC288759
0.5888 Remote Similarity NPC311357
0.5885 Remote Similarity NPC470485
0.5885 Remote Similarity NPC226202
0.5882 Remote Similarity NPC2905
0.5882 Remote Similarity NPC176113
0.5882 Remote Similarity NPC323948
0.5879 Remote Similarity NPC126637
0.5876 Remote Similarity NPC285635
0.5872 Remote Similarity NPC144691
0.587 Remote Similarity NPC232386
0.587 Remote Similarity NPC127082
0.587 Remote Similarity NPC152680
0.587 Remote Similarity NPC190783
0.5868 Remote Similarity NPC298821
0.5867 Remote Similarity NPC127178
0.5865 Remote Similarity NPC99724
0.586 Remote Similarity NPC190461
0.5855 Remote Similarity NPC198401
0.5855 Remote Similarity NPC222982
0.5848 Remote Similarity NPC473934
0.5844 Remote Similarity NPC265547
0.5844 Remote Similarity NPC74821
0.5844 Remote Similarity NPC152306
0.5844 Remote Similarity NPC96705
0.5843 Remote Similarity NPC199737
0.5843 Remote Similarity NPC177404
0.5842 Remote Similarity NPC219664
0.5839 Remote Similarity NPC94045

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC260601 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
0.7742 Intermediate Similarity NPD1678 Clinical (unspecified phase)
0.7564 Intermediate Similarity NPD8330 Clinical (unspecified phase)
0.7482 Intermediate Similarity NPD254 Approved
0.7417 Intermediate Similarity NPD822 Approved
0.7417 Intermediate Similarity NPD5788 Clinical (unspecified phase)
0.7403 Intermediate Similarity NPD2241 Approved
0.7383 Intermediate Similarity NPD1393 Approved
0.7267 Intermediate Similarity NPD4201 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD1440 Discontinued
0.7226 Intermediate Similarity NPD9376 Approved
0.716 Intermediate Similarity NPD4205 Phase 3
0.7118 Intermediate Similarity NPD4020 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD849 Approved
0.7095 Intermediate Similarity NPD850 Approved
0.7095 Intermediate Similarity NPD848 Approved
0.7083 Intermediate Similarity NPD5847 Phase 1
0.7032 Intermediate Similarity NPD1422 Approved
0.6951 Remote Similarity NPD4255 Phase 1
0.6937 Remote Similarity NPD2114 Discontinued
0.6933 Remote Similarity NPD789 Phase 2
0.6928 Remote Similarity NPD756 Suspended
0.6879 Remote Similarity NPD7752 Approved
0.6879 Remote Similarity NPD7753 Approved
0.6867 Remote Similarity NPD9723 Approved
0.6867 Remote Similarity NPD5294 Clinical (unspecified phase)
0.6864 Remote Similarity NPD2162 Clinical (unspecified phase)
0.6859 Remote Similarity NPD204 Clinical (unspecified phase)
0.6854 Remote Similarity NPD4587 Phase 3
0.6835 Remote Similarity NPD5719 Approved
0.6831 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6831 Remote Similarity NPD6034 Phase 2
0.6824 Remote Similarity NPD6379 Discontinued
0.681 Remote Similarity NPD3627 Approved
0.6802 Remote Similarity NPD5858 Discontinued
0.6786 Remote Similarity NPD1191 Discontinued
0.6772 Remote Similarity NPD521 Clinical (unspecified phase)
0.6766 Remote Similarity NPD6060 Clinical (unspecified phase)
0.6759 Remote Similarity NPD1408 Clinical (unspecified phase)
0.6742 Remote Similarity NPD4586 Phase 3
0.673 Remote Similarity NPD4598 Approved
0.673 Remote Similarity NPD4597 Approved
0.6726 Remote Similarity NPD1012 Discontinued
0.6725 Remote Similarity NPD7126 Discontinued
0.6707 Remote Similarity NPD1769 Discontinued
0.6705 Remote Similarity NPD6211 Clinical (unspecified phase)
0.6686 Remote Similarity NPD1212 Approved
0.6686 Remote Similarity NPD5334 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5938 Phase 3
0.6647 Remote Similarity NPD3778 Approved
0.661 Remote Similarity NPD6654 Clinical (unspecified phase)
0.6609 Remote Similarity NPD5078 Clinical (unspecified phase)
0.6599 Remote Similarity NPD7534 Approved
0.6599 Remote Similarity NPD7533 Approved
0.659 Remote Similarity NPD4606 Clinical (unspecified phase)
0.6587 Remote Similarity NPD3538 Suspended
0.6582 Remote Similarity NPD2200 Suspended
0.6573 Remote Similarity NPD308 Approved
0.657 Remote Similarity NPD4944 Phase 2
0.657 Remote Similarity NPD4943 Phase 2
0.6562 Remote Similarity NPD7083 Clinical (unspecified phase)
0.6554 Remote Similarity NPD2594 Approved
0.6554 Remote Similarity NPD2595 Approved
0.6534 Remote Similarity NPD6645 Clinical (unspecified phase)
0.6532 Remote Similarity NPD2247 Approved
0.6532 Remote Similarity NPD2249 Approved
0.6531 Remote Similarity NPD313 Approved
0.6529 Remote Similarity NPD3558 Approved
0.6529 Remote Similarity NPD3557 Approved
0.6529 Remote Similarity NPD3556 Approved
0.6529 Remote Similarity NPD3559 Clinical (unspecified phase)
0.6529 Remote Similarity NPD3560 Approved
0.6525 Remote Similarity NPD9507 Approved
0.6516 Remote Similarity NPD1314 Clinical (unspecified phase)
0.651 Remote Similarity NPD7263 Phase 2
0.6503 Remote Similarity NPD5307 Clinical (unspecified phase)
0.6503 Remote Similarity NPD6136 Phase 2
0.6503 Remote Similarity NPD4428 Discontinued
0.6497 Remote Similarity NPD3793 Phase 3
0.6497 Remote Similarity NPD5521 Clinical (unspecified phase)
0.6484 Remote Similarity NPD4515 Suspended
0.6463 Remote Similarity NPD1305 Clinical (unspecified phase)
0.6461 Remote Similarity NPD5900 Clinical (unspecified phase)
0.6461 Remote Similarity NPD3580 Discontinued
0.6453 Remote Similarity NPD6533 Clinical (unspecified phase)
0.645 Remote Similarity NPD980 Clinical (unspecified phase)
0.6448 Remote Similarity NPD1898 Discontinued
0.6447 Remote Similarity NPD1158 Phase 2
0.6441 Remote Similarity NPD5132 Clinical (unspecified phase)
0.6441 Remote Similarity NPD5603 Clinical (unspecified phase)
0.6432 Remote Similarity NPD4325 Phase 2
0.6432 Remote Similarity NPD4324 Phase 2
0.642 Remote Similarity NPD6607 Clinical (unspecified phase)
0.6417 Remote Similarity NPD5582 Discontinued
0.6408 Remote Similarity NPD5373 Approved
0.6408 Remote Similarity NPD5374 Approved
0.6398 Remote Similarity NPD7125 Discontinued
0.6395 Remote Similarity NPD9342 Approved
0.6393 Remote Similarity NPD6393 Clinical (unspecified phase)
0.638 Remote Similarity NPD965 Approved
0.6369 Remote Similarity NPD795 Clinical (unspecified phase)
0.6364 Remote Similarity NPD2216 Approved
0.6364 Remote Similarity NPD1084 Clinical (unspecified phase)
0.6364 Remote Similarity NPD2215 Approved
0.6353 Remote Similarity NPD2366 Approved
0.6348 Remote Similarity NPD4498 Clinical (unspecified phase)
0.6346 Remote Similarity NPD3537 Clinical (unspecified phase)
0.6343 Remote Similarity NPD3511 Discontinued
0.6335 Remote Similarity NPD7566 Clinical (unspecified phase)
0.6333 Remote Similarity NPD6496 Clinical (unspecified phase)
0.6331 Remote Similarity NPD6357 Discontinued
0.6328 Remote Similarity NPD6365 Clinical (unspecified phase)
0.6325 Remote Similarity NPD7212 Phase 2
0.6325 Remote Similarity NPD7213 Phase 3
0.6323 Remote Similarity NPD1160 Phase 2
0.6323 Remote Similarity NPD2987 Approved
0.6323 Remote Similarity NPD2990 Approved
0.6298 Remote Similarity NPD6104 Discontinued
0.6298 Remote Similarity NPD7149 Clinical (unspecified phase)
0.6294 Remote Similarity NPD4678 Approved
0.6294 Remote Similarity NPD4675 Approved
0.6287 Remote Similarity NPD7447 Phase 1
0.6282 Remote Similarity NPD4993 Discontinued
0.6279 Remote Similarity NPD6668 Clinical (unspecified phase)
0.6279 Remote Similarity NPD2842 Clinical (unspecified phase)
0.6276 Remote Similarity NPD2671 Approved
0.6276 Remote Similarity NPD2673 Approved
0.6273 Remote Similarity NPD6636 Phase 3
0.627 Remote Similarity NPD7326 Phase 3
0.6258 Remote Similarity NPD9245 Clinical (unspecified phase)
0.625 Remote Similarity NPD9694 Discovery
0.6237 Remote Similarity NPD6880 Phase 3
0.623 Remote Similarity NPD6338 Approved
0.623 Remote Similarity NPD6337 Approved
0.6218 Remote Similarity NPD2498 Approved
0.6207 Remote Similarity NPD1743 Approved
0.6207 Remote Similarity NPD19 Approved
0.6207 Remote Similarity NPD1742 Approved
0.6205 Remote Similarity NPD3301 Approved
0.6196 Remote Similarity NPD3391 Approved
0.6193 Remote Similarity NPD2341 Discontinued
0.6193 Remote Similarity NPD5677 Discontinued
0.6186 Remote Similarity NPD7064 Clinical (unspecified phase)
0.618 Remote Similarity NPD4083 Discontinued
0.6176 Remote Similarity NPD814 Clinical (unspecified phase)
0.6176 Remote Similarity NPD950 Clinical (unspecified phase)
0.6175 Remote Similarity NPD6461 Clinical (unspecified phase)
0.6158 Remote Similarity NPD6457 Approved
0.6158 Remote Similarity NPD2681 Approved
0.6158 Remote Similarity NPD3983 Phase 3
0.6158 Remote Similarity NPD2680 Approved
0.6158 Remote Similarity NPD3984 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6293 Clinical (unspecified phase)
0.6154 Remote Similarity NPD5102 Clinical (unspecified phase)
0.6149 Remote Similarity NPD6063 Approved
0.6146 Remote Similarity NPD5547 Clinical (unspecified phase)
0.6146 Remote Similarity NPD6757 Phase 3
0.6141 Remote Similarity NPD7877 Suspended
0.6136 Remote Similarity NPD4796 Discontinued
0.6131 Remote Similarity NPD4206 Approved
0.6131 Remote Similarity NPD2752 Clinical (unspecified phase)
0.6129 Remote Similarity NPD1421 Approved
0.6129 Remote Similarity NPD1420 Approved
0.6127 Remote Similarity NPD1861 Discovery
0.6126 Remote Similarity NPD4604 Approved
0.6126 Remote Similarity NPD4605 Approved
0.612 Remote Similarity NPD3386 Phase 2
0.6107 Remote Similarity NPD286 Approved
0.6105 Remote Similarity NPD3296 Phase 1
0.6096 Remote Similarity NPD6608 Clinical (unspecified phase)
0.6095 Remote Similarity NPD2335 Discontinued
0.6092 Remote Similarity NPD6283 Phase 2
0.6091 Remote Similarity NPD2434 Approved
0.6087 Remote Similarity NPD3542 Clinical (unspecified phase)
0.6085 Remote Similarity NPD4372 Phase 1
0.6082 Remote Similarity NPD3563 Approved
0.6082 Remote Similarity NPD6321 Discontinued
0.6082 Remote Similarity NPD3564 Approved
0.6082 Remote Similarity NPD3562 Approved
0.6078 Remote Similarity NPD3514 Clinical (unspecified phase)
0.6075 Remote Similarity NPD6638 Approved
0.6073 Remote Similarity NPD7880 Clinical (unspecified phase)
0.6065 Remote Similarity NPD522 Approved
0.6064 Remote Similarity NPD4081 Clinical (unspecified phase)
0.6064 Remote Similarity NPD2843 Phase 2
0.6064 Remote Similarity NPD2845 Phase 2
0.6062 Remote Similarity NPD1880 Phase 3
0.6062 Remote Similarity NPD6874 Approved
0.6062 Remote Similarity NPD3056 Clinical (unspecified phase)
0.6061 Remote Similarity NPD2514 Approved
0.6061 Remote Similarity NPD3656 Approved
0.6054 Remote Similarity NPD5895 Clinical (unspecified phase)
0.6053 Remote Similarity NPD7262 Phase 1
0.6047 Remote Similarity NPD5811 Approved
0.6047 Remote Similarity NPD5639 Clinical (unspecified phase)
0.6047 Remote Similarity NPD8158 Clinical (unspecified phase)
0.6044 Remote Similarity NPD5600 Discontinued
0.6042 Remote Similarity NPD5515 Phase 2
0.6037 Remote Similarity NPD3260 Discontinued
0.6034 Remote Similarity NPD5186 Approved
0.6034 Remote Similarity NPD5183 Approved

Structure

External Identifiers

PubChem CID   10376205
ChEMBL   CHEMBL445889
ZINC  

Physicochemical Properties

Molecular Weight:  221.07
ALogP:  -0.5561
MLogP:  2.12
XLogP:  2.228
# Rotatable Bonds:  5
Polar Surface Area:  59
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  16

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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