Natural Product: NPC70549

Natural Product ID:  NPC70549
Common Name:   (2R)-7-Hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4H-1,4-Benzoxazin-3-One
IUPAC Name:   (2R)-7-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
Synonyms:  
Molecular Formula:   C14H17NO9
Standard InCHIKey:  VUFDXOACUHDTLI-TWTZXXGESA-N
Standard InCHI:  InChI=1S/C14H17NO9/c16-4-8-9(18)10(19)11(20)13(23-8)24-14-12(21)15-6-2-1-5(17)3-7(6)22-14/h1-3,8-11,13-14,16-20H,4H2,(H,15,21)/t8-,9-,10+,11-,13+,14-/m1/s1
Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2Oc3cc(O)ccc3N=C2O)[C@@H]([C@H]([C@@H]1O)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
NPO33369.1 coix lachryma-jobi Under-species NA NA Roots PMID[2453615]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1136 Cell Line mast cells Mus musculus Inhibition = 2 % 18260638

  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 NPC70549 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
0.9795 High Similarity NPC112766
0.9247 High Similarity NPC473769
0.8414 Intermediate Similarity NPC473987
0.8193 Intermediate Similarity NPC290069
0.8144 Intermediate Similarity NPC220560
0.8025 Intermediate Similarity NPC19023
0.8 Intermediate Similarity NPC315632
0.7722 Intermediate Similarity NPC473874
0.7547 Intermediate Similarity NPC260601
0.744 Intermediate Similarity NPC57105
0.7421 Intermediate Similarity NPC476462
0.7381 Intermediate Similarity NPC306366
0.7278 Intermediate Similarity NPC231862
0.7273 Intermediate Similarity NPC316161
0.7251 Intermediate Similarity NPC204179
0.7243 Intermediate Similarity NPC478049
0.7197 Intermediate Similarity NPC297584
0.7151 Intermediate Similarity NPC314948
0.7143 Intermediate Similarity NPC298845
0.7124 Intermediate Similarity NPC221090
0.7123 Intermediate Similarity NPC264782
0.7117 Intermediate Similarity NPC178466
0.7117 Intermediate Similarity NPC63628
0.7105 Intermediate Similarity NPC152722
0.7097 Intermediate Similarity NPC37074
0.7081 Intermediate Similarity NPC36434
0.7075 Intermediate Similarity NPC142319
0.7059 Intermediate Similarity NPC192810
0.7037 Intermediate Similarity NPC298821
0.7032 Intermediate Similarity NPC189589
0.7032 Intermediate Similarity NPC469622
0.7025 Intermediate Similarity NPC208022
0.7013 Intermediate Similarity NPC25817
0.7011 Intermediate Similarity NPC314861
0.7 Intermediate Similarity NPC10875
0.7 Intermediate Similarity NPC10730
0.6994 Remote Similarity NPC123761
0.6974 Remote Similarity NPC276195
0.6962 Remote Similarity NPC60756
0.6951 Remote Similarity NPC168750
0.6948 Remote Similarity NPC217854
0.6943 Remote Similarity NPC471736
0.6933 Remote Similarity NPC314113
0.6933 Remote Similarity NPC9248
0.6928 Remote Similarity NPC57751
0.6918 Remote Similarity NPC287780
0.6899 Remote Similarity NPC218003
0.689 Remote Similarity NPC195814
0.6887 Remote Similarity NPC228907
0.6879 Remote Similarity NPC469621
0.6875 Remote Similarity NPC165686
0.6875 Remote Similarity NPC26080
0.6875 Remote Similarity NPC303422
0.6875 Remote Similarity NPC85799
0.6872 Remote Similarity NPC168153
0.6872 Remote Similarity NPC308392
0.6867 Remote Similarity NPC161155
0.6867 Remote Similarity NPC136951
0.6867 Remote Similarity NPC97004
0.6864 Remote Similarity NPC114659
0.6864 Remote Similarity NPC139699
0.6859 Remote Similarity NPC12308
0.6855 Remote Similarity NPC208769
0.6855 Remote Similarity NPC313466
0.6835 Remote Similarity NPC247146
0.6832 Remote Similarity NPC294166
0.6832 Remote Similarity NPC115022
0.6832 Remote Similarity NPC60982
0.6826 Remote Similarity NPC97282
0.6813 Remote Similarity NPC121376
0.6793 Remote Similarity NPC313886
0.679 Remote Similarity NPC130496
0.679 Remote Similarity NPC188555
0.6748 Remote Similarity NPC238243
0.6735 Remote Similarity NPC255721
0.6721 Remote Similarity NPC314025
0.6712 Remote Similarity NPC76327
0.671 Remote Similarity NPC226712
0.6709 Remote Similarity NPC171533
0.6707 Remote Similarity NPC3293
0.6707 Remote Similarity NPC197723
0.6707 Remote Similarity NPC165482
0.6707 Remote Similarity NPC242028
0.6707 Remote Similarity NPC138350
0.6707 Remote Similarity NPC40664
0.6707 Remote Similarity NPC203230
0.6705 Remote Similarity NPC197741
0.6705 Remote Similarity NPC10221
0.6705 Remote Similarity NPC18249
0.6705 Remote Similarity NPC305700
0.6705 Remote Similarity NPC140915
0.6705 Remote Similarity NPC187028
0.6701 Remote Similarity NPC311357
0.6686 Remote Similarity NPC235628
0.6667 Remote Similarity NPC140750
0.6667 Remote Similarity NPC59324
0.6667 Remote Similarity NPC87777
0.6667 Remote Similarity NPC262328
0.6667 Remote Similarity NPC225381
0.6667 Remote Similarity NPC65530
0.6667 Remote Similarity NPC124149
0.6648 Remote Similarity NPC315631
0.6648 Remote Similarity NPC198741
0.6646 Remote Similarity NPC262606
0.6646 Remote Similarity NPC185778
0.6645 Remote Similarity NPC269242
0.6629 Remote Similarity NPC127362
0.6628 Remote Similarity NPC184161
0.6627 Remote Similarity NPC212770
0.6627 Remote Similarity NPC98777
0.6626 Remote Similarity NPC49074
0.6625 Remote Similarity NPC40377
0.6606 Remote Similarity NPC103409
0.6606 Remote Similarity NPC164857
0.6605 Remote Similarity NPC475067
0.6604 Remote Similarity NPC233559
0.6595 Remote Similarity NPC314656
0.6595 Remote Similarity NPC314213
0.6582 Remote Similarity NPC159101
0.6581 Remote Similarity NPC60589
0.6581 Remote Similarity NPC469708
0.6566 Remote Similarity NPC134260
0.6564 Remote Similarity NPC162093
0.6564 Remote Similarity NPC299144
0.6562 Remote Similarity NPC198798
0.6559 Remote Similarity NPC315913
0.6548 Remote Similarity NPC273932
0.6548 Remote Similarity NPC89686
0.6548 Remote Similarity NPC210192
0.6548 Remote Similarity NPC469661
0.6548 Remote Similarity NPC257095
0.6545 Remote Similarity NPC470236
0.6543 Remote Similarity NPC470079
0.6543 Remote Similarity NPC474491
0.6541 Remote Similarity NPC470510
0.6538 Remote Similarity NPC469412
0.6538 Remote Similarity NPC198734
0.6536 Remote Similarity NPC19555
0.6524 Remote Similarity NPC132895
0.6522 Remote Similarity NPC198487
0.6509 Remote Similarity NPC5253
0.6509 Remote Similarity NPC472353
0.6509 Remote Similarity NPC49542
0.6509 Remote Similarity NPC139976
0.6509 Remote Similarity NPC475084
0.6509 Remote Similarity NPC469559
0.6509 Remote Similarity NPC189115
0.6509 Remote Similarity NPC128337
0.6509 Remote Similarity NPC230718
0.6509 Remote Similarity NPC84207
0.6508 Remote Similarity NPC295287
0.6506 Remote Similarity NPC104167
0.6503 Remote Similarity NPC166168
0.6497 Remote Similarity NPC320064
0.6491 Remote Similarity NPC226722
0.6486 Remote Similarity NPC115343
0.6486 Remote Similarity NPC1291
0.6485 Remote Similarity NPC87696
0.6485 Remote Similarity NPC48863
0.6485 Remote Similarity NPC13745
0.6485 Remote Similarity NPC251981
0.6484 Remote Similarity NPC182257
0.6481 Remote Similarity NPC295970
0.648 Remote Similarity NPC214368
0.6478 Remote Similarity NPC287429
0.6471 Remote Similarity NPC469829
0.6471 Remote Similarity NPC473044
0.6471 Remote Similarity NPC252169
0.6467 Remote Similarity NPC110374
0.6467 Remote Similarity NPC289743
0.6463 Remote Similarity NPC470270
0.6456 Remote Similarity NPC108826
0.645 Remote Similarity NPC215512
0.645 Remote Similarity NPC476442
0.6441 Remote Similarity NPC291359
0.6433 Remote Similarity NPC25292
0.6433 Remote Similarity NPC469313
0.6433 Remote Similarity NPC76176
0.6433 Remote Similarity NPC168579
0.6433 Remote Similarity NPC473045
0.6433 Remote Similarity NPC138227
0.6433 Remote Similarity NPC225445
0.6429 Remote Similarity NPC310894
0.6424 Remote Similarity NPC215833
0.6424 Remote Similarity NPC69513
0.6421 Remote Similarity NPC217294
0.6421 Remote Similarity NPC474661
0.6421 Remote Similarity NPC475919
0.642 Remote Similarity NPC146540
0.6417 Remote Similarity NPC469831
0.6416 Remote Similarity NPC41844
0.6416 Remote Similarity NPC476744
0.6407 Remote Similarity NPC166180
0.6395 Remote Similarity NPC475096
0.6389 Remote Similarity NPC50380
0.6389 Remote Similarity NPC179250
0.6386 Remote Similarity NPC107478
0.638 Remote Similarity NPC97326
0.638 Remote Similarity NPC248355
0.638 Remote Similarity NPC166040

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC70549 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
0.8039 Intermediate Similarity NPD521 Clinical (unspecified phase)
0.7397 Intermediate Similarity NPD254 Approved
0.7342 Intermediate Similarity NPD5788 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD3778 Approved
0.7188 Intermediate Similarity NPD1422 Approved
0.7059 Intermediate Similarity NPD6034 Phase 2
0.7 Intermediate Similarity NPD980 Clinical (unspecified phase)
0.6981 Remote Similarity NPD756 Suspended
0.6932 Remote Similarity NPD4606 Clinical (unspecified phase)
0.6875 Remote Similarity NPD1393 Approved
0.6851 Remote Similarity NPD6184 Discontinued
0.681 Remote Similarity NPD204 Clinical (unspecified phase)
0.6789 Remote Similarity NPD4604 Approved
0.6789 Remote Similarity NPD4605 Approved
0.6744 Remote Similarity NPD3296 Phase 1
0.6725 Remote Similarity NPD1678 Clinical (unspecified phase)
0.6712 Remote Similarity NPD9507 Approved
0.671 Remote Similarity NPD1091 Approved
0.6707 Remote Similarity NPD2241 Approved
0.6611 Remote Similarity NPD2215 Approved
0.6611 Remote Similarity NPD2216 Approved
0.6579 Remote Similarity NPD9342 Approved
0.657 Remote Similarity NPD8330 Clinical (unspecified phase)
0.6545 Remote Similarity NPD5150 Phase 2
0.6527 Remote Similarity NPD7083 Clinical (unspecified phase)
0.6517 Remote Similarity NPD3453 Discontinued
0.6514 Remote Similarity NPD4255 Phase 1
0.6508 Remote Similarity NPD1898 Discontinued
0.6506 Remote Similarity NPD822 Approved
0.6497 Remote Similarity NPD3558 Approved
0.6497 Remote Similarity NPD3556 Approved
0.6497 Remote Similarity NPD3559 Clinical (unspecified phase)
0.6497 Remote Similarity NPD3560 Approved
0.6497 Remote Similarity NPD3557 Approved
0.6491 Remote Similarity NPD2752 Clinical (unspecified phase)
0.6458 Remote Similarity NPD7125 Discontinued
0.6456 Remote Similarity NPD522 Approved
0.6444 Remote Similarity NPD4944 Phase 2
0.6444 Remote Similarity NPD4943 Phase 2
0.6406 Remote Similarity NPD4325 Phase 2
0.6406 Remote Similarity NPD4324 Phase 2
0.6404 Remote Similarity NPD6063 Approved
0.6387 Remote Similarity NPD2845 Phase 2
0.6387 Remote Similarity NPD2843 Phase 2
0.6369 Remote Similarity NPD3454 Phase 3
0.6364 Remote Similarity NPD4675 Approved
0.6364 Remote Similarity NPD6104 Discontinued
0.6364 Remote Similarity NPD4678 Approved
0.6343 Remote Similarity NPD1653 Approved
0.6343 Remote Similarity NPD4003 Phase 3
0.6328 Remote Similarity NPD1440 Discontinued
0.631 Remote Similarity NPD7007 Discovery
0.6301 Remote Similarity NPD2114 Discontinued
0.6287 Remote Similarity NPD7585 Approved
0.6282 Remote Similarity NPD1408 Clinical (unspecified phase)
0.6264 Remote Similarity NPD681 Clinical (unspecified phase)
0.6263 Remote Similarity NPD6045 Phase 3
0.6243 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6238 Remote Similarity NPD7583 Approved
0.6238 Remote Similarity NPD7584 Approved
0.6236 Remote Similarity NPD3237 Clinical (unspecified phase)
0.6236 Remote Similarity NPD2366 Approved
0.6236 Remote Similarity NPD3236 Phase 3
0.6235 Remote Similarity NPD3827 Clinical (unspecified phase)
0.6224 Remote Similarity NPD5582 Discontinued
0.6223 Remote Similarity NPD6211 Clinical (unspecified phase)
0.6215 Remote Similarity NPD789 Phase 2
0.6193 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6184 Remote Similarity NPD556 Approved
0.6183 Remote Similarity NPD5938 Phase 3
0.6182 Remote Similarity NPD1314 Clinical (unspecified phase)
0.618 Remote Similarity NPD3538 Suspended
0.6167 Remote Similarity NPD6060 Clinical (unspecified phase)
0.6159 Remote Similarity NPD5266 Clinical (unspecified phase)
0.6158 Remote Similarity NPD950 Clinical (unspecified phase)
0.6158 Remote Similarity NPD7263 Phase 2
0.6149 Remote Similarity NPD1084 Clinical (unspecified phase)
0.614 Remote Similarity NPD3656 Approved
0.6126 Remote Similarity NPD5083 Clinical (unspecified phase)
0.6124 Remote Similarity NPD5811 Approved
0.6121 Remote Similarity NPD3537 Clinical (unspecified phase)
0.6114 Remote Similarity NPD6793 Clinical (unspecified phase)
0.6114 Remote Similarity NPD7213 Phase 3
0.6114 Remote Similarity NPD7212 Phase 2
0.6095 Remote Similarity NPD1772 Clinical (unspecified phase)
0.6089 Remote Similarity NPD6669 Phase 2
0.6082 Remote Similarity NPD6842 Approved
0.6082 Remote Similarity NPD6841 Approved
0.6082 Remote Similarity NPD6843 Phase 3
0.608 Remote Similarity NPD6877 Discontinued
0.608 Remote Similarity NPD4123 Phase 3
0.6071 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6071 Remote Similarity NPD1613 Approved
0.6066 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6064 Remote Similarity NPD4020 Clinical (unspecified phase)
0.6062 Remote Similarity NPD3154 Approved
0.6062 Remote Similarity NPD3153 Approved
0.6061 Remote Similarity NPD4993 Discontinued
0.6053 Remote Similarity NPD5553 Clinical (unspecified phase)
0.6039 Remote Similarity NPD9376 Approved
0.6038 Remote Similarity NPD7533 Approved
0.6038 Remote Similarity NPD7534 Approved
0.6022 Remote Similarity NPD1769 Discontinued
0.6012 Remote Similarity NPD5719 Approved
0.6012 Remote Similarity NPD7477 Discontinued
0.6011 Remote Similarity NPD3627 Approved
0.6009 Remote Similarity NPD8067 Phase 3
0.6 Remote Similarity NPD6296 Discontinued
0.6 Remote Similarity NPD2223 Approved
0.6 Remote Similarity NPD2224 Approved
0.599 Remote Similarity NPD7476 Discontinued
0.599 Remote Similarity NPD2802 Phase 3
0.5989 Remote Similarity NPD7447 Phase 1
0.598 Remote Similarity NPD7880 Clinical (unspecified phase)
0.5968 Remote Similarity NPD6379 Discontinued
0.5967 Remote Similarity NPD6072 Discontinued
0.5967 Remote Similarity NPD4201 Clinical (unspecified phase)
0.5965 Remote Similarity NPD2200 Suspended
0.5964 Remote Similarity NPD2250 Discontinued
0.5962 Remote Similarity NPD4206 Approved
0.5957 Remote Similarity NPD6365 Clinical (unspecified phase)
0.5954 Remote Similarity NPD1375 Discontinued
0.5952 Remote Similarity NPD1048 Approved
0.5949 Remote Similarity NPD4951 Discontinued
0.5949 Remote Similarity NPD191 Approved
0.5947 Remote Similarity NPD5334 Clinical (unspecified phase)
0.5944 Remote Similarity NPD4005 Discontinued
0.5938 Remote Similarity NPD1548 Phase 1
0.5933 Remote Similarity NPD291 Approved
0.593 Remote Similarity NPD7256 Discontinued
0.592 Remote Similarity NPD4597 Approved
0.592 Remote Similarity NPD4598 Approved
0.5917 Remote Similarity NPD840 Approved
0.5917 Remote Similarity NPD839 Approved
0.5915 Remote Similarity NPD1158 Phase 2
0.5915 Remote Similarity NPD3685 Discontinued
0.5914 Remote Similarity NPD7129 Suspended
0.5914 Remote Similarity NPD2162 Clinical (unspecified phase)
0.5909 Remote Similarity NPD5307 Clinical (unspecified phase)
0.5902 Remote Similarity NPD5773 Approved
0.5902 Remote Similarity NPD5772 Approved
0.5902 Remote Similarity NPD6283 Phase 2
0.5889 Remote Similarity NPD5267 Discontinued
0.5886 Remote Similarity NPD1652 Phase 2
0.5886 Remote Similarity NPD965 Approved
0.5885 Remote Similarity NPD6496 Clinical (unspecified phase)
0.5882 Remote Similarity NPD2249 Approved
0.5882 Remote Similarity NPD4986 Clinical (unspecified phase)
0.5882 Remote Similarity NPD2247 Approved
0.588 Remote Similarity NPD8461 Discontinued
0.5876 Remote Similarity NPD5895 Clinical (unspecified phase)
0.5876 Remote Similarity NPD1305 Clinical (unspecified phase)
0.5873 Remote Similarity NPD5078 Clinical (unspecified phase)
0.5873 Remote Similarity NPD6607 Clinical (unspecified phase)
0.5872 Remote Similarity NPD696 Discontinued
0.5867 Remote Similarity NPD4587 Phase 3
0.5862 Remote Similarity NPD9365 Approved
0.586 Remote Similarity NPD6298 Discontinued
0.5858 Remote Similarity NPD3144 Approved
0.5858 Remote Similarity NPD3145 Approved
0.5855 Remote Similarity NPD7149 Clinical (unspecified phase)
0.5851 Remote Similarity NPD5847 Phase 1
0.5848 Remote Similarity NPD654 Phase 3
0.5848 Remote Similarity NPD9694 Discovery
0.5838 Remote Similarity NPD4108 Discontinued
0.5838 Remote Similarity NPD1191 Discontinued
0.5838 Remote Similarity NPD5558 Clinical (unspecified phase)
0.5833 Remote Similarity NPD1529 Clinical (unspecified phase)
0.5829 Remote Similarity NPD3633 Approved
0.5829 Remote Similarity NPD3634 Approved
0.5829 Remote Similarity NPD4740 Approved
0.5829 Remote Similarity NPD7153 Discontinued
0.5825 Remote Similarity NPD3542 Clinical (unspecified phase)
0.5824 Remote Similarity NPD2674 Phase 3
0.582 Remote Similarity NPD4083 Discontinued
0.5815 Remote Similarity NPD7089 Clinical (unspecified phase)
0.5815 Remote Similarity NPD7046 Clinical (unspecified phase)
0.5814 Remote Similarity NPD3052 Approved
0.5814 Remote Similarity NPD3054 Approved
0.5813 Remote Similarity NPD6874 Approved
0.5812 Remote Similarity NPD5132 Clinical (unspecified phase)
0.581 Remote Similarity NPD3536 Discontinued
0.581 Remote Similarity NPD7498 Phase 1
0.581 Remote Similarity NPD7499 Phase 1
0.5808 Remote Similarity NPD7629 Clinical (unspecified phase)
0.5808 Remote Similarity NPD7628 Phase 3
0.5808 Remote Similarity NPD4081 Clinical (unspecified phase)
0.5808 Remote Similarity NPD7630 Phase 3
0.5808 Remote Similarity NPD6136 Phase 2
0.5808 Remote Similarity NPD1160 Phase 2
0.58 Remote Similarity NPD6361 Phase 2
0.5799 Remote Similarity NPD3027 Phase 3
0.5798 Remote Similarity NPD2821 Approved
0.5795 Remote Similarity NPD1334 Clinical (unspecified phase)
0.5795 Remote Similarity NPD7546 Discontinued
0.5793 Remote Similarity NPD1610 Phase 2
0.5792 Remote Similarity NPD5650 Approved
0.5792 Remote Similarity NPD4205 Phase 3
0.5792 Remote Similarity NPD5652 Approved
0.5792 Remote Similarity NPD7491 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44559797
ChEMBL   CHEMBL485821
ZINC  

Physicochemical Properties

Molecular Weight:  343.09
ALogP:  -2.7656
MLogP:  1.9
XLogP:  -0.893
# Rotatable Bonds:  9
Polar Surface Area:  161.43
# H-Bond Aceptor:  8
# H-Bond Donor:  6
# Rings:  3
# Heavy Atoms:  24

Download Data

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