Drug Information

Drug ID:  NPD1612
Drug Name:  
Molecular Formula:  C15H14O6
Canonical SMILES:  Oc1cc2OC(c3ccc(c(c3)O)O)C(Cc2c(c1)O)O
Standard InCHI:  InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
Standard InCHIKey:  PFTAWBLQPZVEMU-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1612

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 NPC185604
High Similarity 1.0 NPC78770
High Similarity 1.0 NPC261619
High Similarity 1.0 NPC126029
High Similarity 1.0 NPC219876
High Similarity 1.0 NPC15658
High Similarity 1.0 NPC61477
High Similarity 0.992 NPC268342
High Similarity 0.992 NPC42760
High Similarity 0.992 NPC220825
High Similarity 0.992 NPC268266
High Similarity 0.9766 NPC164787
High Similarity 0.969 NPC302701
High Similarity 0.969 NPC306441
High Similarity 0.969 NPC269091
High Similarity 0.969 NPC16435
High Similarity 0.968 NPC46274
High Similarity 0.968 NPC226331
High Similarity 0.9612 NPC260898
High Similarity 0.9612 NPC474206
High Similarity 0.9612 NPC112246
High Similarity 0.9612 NPC47398
High Similarity 0.9612 NPC151224
High Similarity 0.9612 NPC94750
High Similarity 0.9612 NPC121812
High Similarity 0.9612 NPC234333
High Similarity 0.9612 NPC61946
High Similarity 0.9612 NPC112939
High Similarity 0.9612 NPC470356
High Similarity 0.9609 NPC11060
High Similarity 0.96 NPC5447
High Similarity 0.96 NPC250432
High Similarity 0.9538 NPC227503
High Similarity 0.9538 NPC470802
High Similarity 0.9538 NPC230734
High Similarity 0.9538 NPC474639
High Similarity 0.9531 NPC86655
High Similarity 0.9531 NPC202762
High Similarity 0.9466 NPC326797
High Similarity 0.9466 NPC211549
High Similarity 0.9466 NPC474282
High Similarity 0.9466 NPC176051
High Similarity 0.9466 NPC103976
High Similarity 0.9466 NPC102904
High Similarity 0.9466 NPC107551
High Similarity 0.9462 NPC473413
High Similarity 0.9457 NPC263064
High Similarity 0.9457 NPC475840
High Similarity 0.944 NPC207179
High Similarity 0.944 NPC167571
High Similarity 0.944 NPC278552
High Similarity 0.9398 NPC471389
High Similarity 0.9398 NPC178054
High Similarity 0.9394 NPC232164
High Similarity 0.9394 NPC236306
High Similarity 0.9394 NPC473739
High Similarity 0.9389 NPC248727
High Similarity 0.9389 NPC234952
High Similarity 0.9389 NPC162659
High Similarity 0.9389 NPC472334
High Similarity 0.9389 NPC265433
High Similarity 0.9389 NPC270456
High Similarity 0.9389 NPC472336
High Similarity 0.9385 NPC170694
High Similarity 0.9385 NPC317380
High Similarity 0.938 NPC470752
High Similarity 0.938 NPC253105
High Similarity 0.938 NPC201587
High Similarity 0.938 NPC127624
High Similarity 0.9375 NPC91291
High Similarity 0.9323 NPC184797
High Similarity 0.9323 NPC309124
High Similarity 0.9318 NPC276490
High Similarity 0.9313 NPC472337
High Similarity 0.9308 NPC168059
High Similarity 0.9308 NPC229442
High Similarity 0.9302 NPC472597
High Similarity 0.9302 NPC309787
High Similarity 0.9248 NPC260741
High Similarity 0.9248 NPC127218
High Similarity 0.9248 NPC70682
High Similarity 0.9248 NPC25966
High Similarity 0.9248 NPC319647
High Similarity 0.9248 NPC32630
High Similarity 0.9248 NPC471388
High Similarity 0.9248 NPC245207
High Similarity 0.9237 NPC106215
High Similarity 0.9237 NPC478085
High Similarity 0.9231 NPC35932
High Similarity 0.9231 NPC160991
High Similarity 0.9231 NPC7903
High Similarity 0.9231 NPC184447
High Similarity 0.9231 NPC16208
High Similarity 0.9225 NPC472338
High Similarity 0.9219 NPC72529
High Similarity 0.9191 NPC138227
High Similarity 0.9191 NPC28440
High Similarity 0.9191 NPC171932
High Similarity 0.9191 NPC469313
High Similarity 0.9191 NPC76176
High Similarity 0.9191 NPC168579
High Similarity 0.9185 NPC107161
High Similarity 0.9179 NPC22317
High Similarity 0.9173 NPC474390
High Similarity 0.9167 NPC195022
High Similarity 0.9154 NPC103799
High Similarity 0.9147 NPC212015
High Similarity 0.9147 NPC86030
High Similarity 0.9147 NPC226788
High Similarity 0.9147 NPC170844
High Similarity 0.9147 NPC218856
High Similarity 0.9147 NPC210623
High Similarity 0.9147 NPC273295
High Similarity 0.9147 NPC476968
High Similarity 0.9147 NPC190629
High Similarity 0.9147 NPC285339
High Similarity 0.9147 NPC222004
High Similarity 0.9147 NPC202582
High Similarity 0.9147 NPC3439
High Similarity 0.9147 NPC5851
High Similarity 0.9147 NPC470258
High Similarity 0.9124 NPC475096
High Similarity 0.912 NPC190454
High Similarity 0.912 NPC97432
High Similarity 0.9118 NPC37793
High Similarity 0.9118 NPC81638
High Similarity 0.9111 NPC35216
High Similarity 0.9111 NPC469661
High Similarity 0.9111 NPC247291
High Similarity 0.9111 NPC265075
High Similarity 0.9111 NPC87725
High Similarity 0.9111 NPC263261
High Similarity 0.9104 NPC22517
High Similarity 0.9104 NPC292487
High Similarity 0.9098 NPC173660
High Similarity 0.9091 NPC310854
High Similarity 0.907 NPC98631
High Similarity 0.907 NPC474178
High Similarity 0.907 NPC186843
High Similarity 0.907 NPC87224
High Similarity 0.907 NPC222572
High Similarity 0.907 NPC206615
High Similarity 0.907 NPC245826
High Similarity 0.907 NPC252307
High Similarity 0.907 NPC31707
High Similarity 0.907 NPC470213
High Similarity 0.9058 NPC125755
High Similarity 0.9058 NPC190714
High Similarity 0.9058 NPC99515
High Similarity 0.9051 NPC45257
High Similarity 0.9051 NPC50250
High Similarity 0.9051 NPC93323
High Similarity 0.9051 NPC473108
High Similarity 0.9051 NPC12641
High Similarity 0.9051 NPC280092
High Similarity 0.9044 NPC204347
High Similarity 0.9044 NPC59841
High Similarity 0.9044 NPC189115
High Similarity 0.9044 NPC475084
High Similarity 0.9044 NPC475891
High Similarity 0.9044 NPC2613
High Similarity 0.9037 NPC291101
High Similarity 0.9037 NPC262189
High Similarity 0.9037 NPC27495
High Similarity 0.9037 NPC254759
High Similarity 0.9037 NPC259519
High Similarity 0.9037 NPC266197
High Similarity 0.9037 NPC160283
High Similarity 0.903 NPC94994
High Similarity 0.9023 NPC134968
High Similarity 0.9023 NPC256262
High Similarity 0.9008 NPC469625
High Similarity 0.9008 NPC474017
High Similarity 0.9008 NPC30043
High Similarity 0.9008 NPC470096
High Similarity 0.9008 NPC469613
High Similarity 0.9008 NPC470095
High Similarity 0.9 NPC469963
High Similarity 0.9 NPC469951
High Similarity 0.9 NPC45824
High Similarity 0.8993 NPC204770
High Similarity 0.8993 NPC474397
High Similarity 0.8993 NPC236202
High Similarity 0.8993 NPC263940
High Similarity 0.8993 NPC108811
High Similarity 0.8993 NPC70409
High Similarity 0.8993 NPC202742
High Similarity 0.8993 NPC15538
High Similarity 0.8993 NPC473480
High Similarity 0.8993 NPC82917
High Similarity 0.8993 NPC58190
High Similarity 0.8993 NPC262911
High Similarity 0.8993 NPC294558
High Similarity 0.8993 NPC227902
High Similarity 0.8993 NPC18185
High Similarity 0.8993 NPC170103
High Similarity 0.8992 NPC293054
High Similarity 0.8992 NPC210355
High Similarity 0.8992 NPC242032
High Similarity 0.8992 NPC74817

Drug Structure

External Identifiers

TTD   DNC013888
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   1203
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  290.08
ALogP  -2.494
MLogP  2.45
XLogP  0.406
HDA  1
HBD  5
Rotatable Bonds  6
TPSA  110.38
RO5 Violation  0