Drug Information

Drug ID:  NPD1091
Drug Name:  
Molecular Formula:  C13H18O7
Canonical SMILES:  OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:  InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
Standard InCHIKey:  NGFMICBWJRZIBI-UJPOAAIJSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1091

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC226712
High Similarity 0.9569 NPC269242
High Similarity 0.9496 NPC470510
High Similarity 0.9421 NPC40377
High Similarity 0.9402 NPC198734
High Similarity 0.9402 NPC469412
High Similarity 0.9316 NPC469708
High Similarity 0.9316 NPC60589
High Similarity 0.9262 NPC146540
High Similarity 0.9194 NPC166168
High Similarity 0.9187 NPC97326
High Similarity 0.9016 NPC12308
High Similarity 0.8976 NPC87696
High Similarity 0.8974 NPC175771
High Similarity 0.896 NPC474491
High Similarity 0.8934 NPC287429
High Similarity 0.8926 NPC476142
High Similarity 0.888 NPC218003
High Similarity 0.888 NPC166040
High Similarity 0.8837 NPC166180
High Similarity 0.8837 NPC104167
High Similarity 0.8819 NPC269421
High Similarity 0.881 NPC262606
High Similarity 0.8803 NPC142319
High Similarity 0.8803 NPC313193
High Similarity 0.8769 NPC262328
High Similarity 0.8769 NPC134260
High Similarity 0.8769 NPC87777
High Similarity 0.876 NPC79957
High Similarity 0.874 NPC121376
High Similarity 0.873 NPC26653
High Similarity 0.873 NPC248355
High Similarity 0.873 NPC270849
High Similarity 0.872 NPC198798
High Similarity 0.8692 NPC475628
High Similarity 0.8692 NPC103409
High Similarity 0.8692 NPC469383
High Similarity 0.8682 NPC34456
High Similarity 0.8672 NPC303422
High Similarity 0.8672 NPC299144
High Similarity 0.8672 NPC85799
High Similarity 0.8672 NPC165686
High Similarity 0.8672 NPC26080
High Similarity 0.8661 NPC472024
High Similarity 0.8661 NPC80600
High Similarity 0.8651 NPC302378
High Similarity 0.8644 NPC157338
High Similarity 0.8605 NPC49074
High Similarity 0.8605 NPC25821
High Similarity 0.8605 NPC294166
High Similarity 0.8605 NPC115022
High Similarity 0.8594 NPC475067
High Similarity 0.8594 NPC9912
High Similarity 0.8583 NPC295970
High Similarity 0.8583 NPC9248
High Similarity 0.8571 NPC210192
High Similarity 0.8561 NPC183781
High Similarity 0.856 NPC207179
High Similarity 0.856 NPC278552
High Similarity 0.856 NPC167571
High Similarity 0.8538 NPC188555
High Similarity 0.8538 NPC130496
High Similarity 0.8538 NPC48863
High Similarity 0.8538 NPC13745
High Similarity 0.8538 NPC251981
High Similarity 0.8527 NPC162093
High Similarity 0.8522 NPC194034
High Similarity 0.8509 NPC37714
High Similarity 0.8509 NPC152384
High Similarity 0.8507 NPC84207
High Similarity 0.8507 NPC5253
High Similarity 0.8507 NPC31081
High Similarity 0.8507 NPC139976
High Similarity 0.8507 NPC128337
High Similarity 0.8507 NPC230718
High Similarity 0.8507 NPC145319
High Similarity 0.8507 NPC245219
High Similarity 0.8507 NPC49542
High Similarity 0.8507 NPC472353
High Similarity 0.8507 NPC475084
High Similarity 0.85 NPC148055
Intermediate Similarity 0.8473 NPC238243
Intermediate Similarity 0.8473 NPC185778
Intermediate Similarity 0.8462 NPC215037
Intermediate Similarity 0.8462 NPC69513
Intermediate Similarity 0.8462 NPC215833
Intermediate Similarity 0.845 NPC65942
Intermediate Similarity 0.845 NPC248307
Intermediate Similarity 0.8444 NPC252169
Intermediate Similarity 0.8444 NPC116922
Intermediate Similarity 0.8438 NPC307110
Intermediate Similarity 0.8433 NPC476442
Intermediate Similarity 0.8433 NPC215512
Intermediate Similarity 0.8433 NPC108674
Intermediate Similarity 0.8409 NPC242028
Intermediate Similarity 0.8409 NPC40664
Intermediate Similarity 0.8409 NPC3293
Intermediate Similarity 0.8409 NPC138350
Intermediate Similarity 0.8409 NPC165482
Intermediate Similarity 0.8409 NPC197723
Intermediate Similarity 0.8409 NPC203230
Intermediate Similarity 0.8409 NPC164857
Intermediate Similarity 0.84 NPC212176
Intermediate Similarity 0.8397 NPC471029
Intermediate Similarity 0.8397 NPC187194
Intermediate Similarity 0.8397 NPC476411
Intermediate Similarity 0.8385 NPC470270
Intermediate Similarity 0.8382 NPC469313
Intermediate Similarity 0.8382 NPC138227
Intermediate Similarity 0.8382 NPC168579
Intermediate Similarity 0.8382 NPC225445
Intermediate Similarity 0.8382 NPC292443
Intermediate Similarity 0.8382 NPC177597
Intermediate Similarity 0.8382 NPC76176
Intermediate Similarity 0.837 NPC164599
Intermediate Similarity 0.8361 NPC228907
Intermediate Similarity 0.8359 NPC222572
Intermediate Similarity 0.8359 NPC87224
Intermediate Similarity 0.8346 NPC124149
Intermediate Similarity 0.8346 NPC65530
Intermediate Similarity 0.8346 NPC59324
Intermediate Similarity 0.8346 NPC470413
Intermediate Similarity 0.8346 NPC138738
Intermediate Similarity 0.8333 NPC470236
Intermediate Similarity 0.8321 NPC132895
Intermediate Similarity 0.8321 NPC6836
Intermediate Similarity 0.8321 NPC475096
Intermediate Similarity 0.8321 NPC226722
Intermediate Similarity 0.8309 NPC37793
Intermediate Similarity 0.8308 NPC103799
Intermediate Similarity 0.8306 NPC473875
Intermediate Similarity 0.8305 NPC46844
Intermediate Similarity 0.8296 NPC469661
Intermediate Similarity 0.8284 NPC212770
Intermediate Similarity 0.8284 NPC98777
Intermediate Similarity 0.8271 NPC172818
Intermediate Similarity 0.8271 NPC186418
Intermediate Similarity 0.8271 NPC37468
Intermediate Similarity 0.8271 NPC25695
Intermediate Similarity 0.8261 NPC125755
Intermediate Similarity 0.8261 NPC199928
Intermediate Similarity 0.8261 NPC74320
Intermediate Similarity 0.8261 NPC190714
Intermediate Similarity 0.8261 NPC99515
Intermediate Similarity 0.8261 NPC107120
Intermediate Similarity 0.8258 NPC470881
Intermediate Similarity 0.8258 NPC107478
Intermediate Similarity 0.8258 NPC35731
Intermediate Similarity 0.825 NPC301735
Intermediate Similarity 0.8248 NPC232228
Intermediate Similarity 0.8244 NPC252833
Intermediate Similarity 0.824 NPC97432
Intermediate Similarity 0.824 NPC11724
Intermediate Similarity 0.824 NPC190454
Intermediate Similarity 0.824 NPC57751
Intermediate Similarity 0.8235 NPC189115
Intermediate Similarity 0.8235 NPC469559
Intermediate Similarity 0.8226 NPC469702
Intermediate Similarity 0.8226 NPC282409
Intermediate Similarity 0.8222 NPC106944
Intermediate Similarity 0.822 NPC474148
Intermediate Similarity 0.822 NPC276061
Intermediate Similarity 0.8211 NPC283616
Intermediate Similarity 0.8203 NPC233559
Intermediate Similarity 0.8201 NPC474422
Intermediate Similarity 0.8201 NPC227902
Intermediate Similarity 0.8201 NPC41844
Intermediate Similarity 0.8201 NPC15538
Intermediate Similarity 0.8201 NPC473480
Intermediate Similarity 0.8195 NPC55040
Intermediate Similarity 0.8195 NPC212729
Intermediate Similarity 0.819 NPC8302
Intermediate Similarity 0.8189 NPC221090
Intermediate Similarity 0.8188 NPC43508
Intermediate Similarity 0.8188 NPC161700
Intermediate Similarity 0.8188 NPC277867
Intermediate Similarity 0.8188 NPC85624
Intermediate Similarity 0.8188 NPC138915
Intermediate Similarity 0.8188 NPC476301
Intermediate Similarity 0.8175 NPC52097
Intermediate Similarity 0.8175 NPC152722
Intermediate Similarity 0.8175 NPC473044
Intermediate Similarity 0.8162 NPC186406
Intermediate Similarity 0.8162 NPC89686
Intermediate Similarity 0.8162 NPC273932
Intermediate Similarity 0.8162 NPC257095
Intermediate Similarity 0.816 NPC476448
Intermediate Similarity 0.816 NPC469703
Intermediate Similarity 0.816 NPC201402
Intermediate Similarity 0.816 NPC276195
Intermediate Similarity 0.816 NPC160854
Intermediate Similarity 0.816 NPC476445
Intermediate Similarity 0.816 NPC476872
Intermediate Similarity 0.816 NPC469704
Intermediate Similarity 0.816 NPC469548
Intermediate Similarity 0.8151 NPC264784
Intermediate Similarity 0.8151 NPC30563
Intermediate Similarity 0.8148 NPC472151
Intermediate Similarity 0.8148 NPC292487
Intermediate Similarity 0.8148 NPC100389

Drug Structure

External Identifiers

TTD   DNAP001622
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   439503
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  286.11
ALogP  -2.6559
MLogP  2.12
XLogP  -0.084
HDA  6
HBD  5
Rotatable Bonds  9
TPSA  119.61
RO5 Violation  0