Drug Information

Drug ID:  NPD3027
Drug Name:  CA4P
Molecular Formula:  C18H22O6
Canonical SMILES:  COc1cc(cc(c1OC)OC)[C@H](Cc1ccc(c(c1)O)OC)O
Standard InCHI:  InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m0/s1
Standard InCHIKey:  LGZKGOGODCLQHG-ZDUSSCGKSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD3027

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 NPC476968
High Similarity 1.0 NPC170844
High Similarity 0.9918 NPC186843
High Similarity 0.9918 NPC470213
High Similarity 0.9918 NPC206615
High Similarity 0.9918 NPC98631
High Similarity 0.9839 NPC474017
High Similarity 0.976 NPC253105
High Similarity 0.976 NPC201587
High Similarity 0.968 NPC472597
High Similarity 0.968 NPC470095
High Similarity 0.968 NPC470096
High Similarity 0.9677 NPC212015
High Similarity 0.9672 NPC193544
High Similarity 0.9672 NPC117214
High Similarity 0.9672 NPC203133
High Similarity 0.9672 NPC475169
High Similarity 0.9672 NPC472093
High Similarity 0.9672 NPC221077
High Similarity 0.9672 NPC17943
High Similarity 0.9672 NPC57490
High Similarity 0.9672 NPC251855
High Similarity 0.9672 NPC233410
High Similarity 0.9672 NPC298757
High Similarity 0.9672 NPC208950
High Similarity 0.9672 NPC116907
High Similarity 0.9606 NPC287745
High Similarity 0.9603 NPC35932
High Similarity 0.9603 NPC160991
High Similarity 0.9603 NPC7903
High Similarity 0.9603 NPC470752
High Similarity 0.9603 NPC184447
High Similarity 0.9603 NPC16208
High Similarity 0.96 NPC472338
High Similarity 0.9531 NPC256262
High Similarity 0.9528 NPC475840
High Similarity 0.9528 NPC158331
High Similarity 0.9524 NPC309787
High Similarity 0.952 NPC210623
High Similarity 0.952 NPC202582
High Similarity 0.952 NPC273295
High Similarity 0.952 NPC222004
High Similarity 0.952 NPC218856
High Similarity 0.952 NPC226788
High Similarity 0.952 NPC470258
High Similarity 0.952 NPC3439
High Similarity 0.952 NPC285339
High Similarity 0.952 NPC190629
High Similarity 0.9516 NPC165045
High Similarity 0.9516 NPC324112
High Similarity 0.9516 NPC159968
High Similarity 0.9516 NPC169474
High Similarity 0.9516 NPC127587
High Similarity 0.9516 NPC282000
High Similarity 0.9516 NPC242032
High Similarity 0.9516 NPC236791
High Similarity 0.9516 NPC124452
High Similarity 0.9516 NPC118533
High Similarity 0.9516 NPC246620
High Similarity 0.9516 NPC74817
High Similarity 0.9516 NPC293054
High Similarity 0.9516 NPC82679
High Similarity 0.9508 NPC197757
High Similarity 0.9508 NPC282496
High Similarity 0.9508 NPC136319
High Similarity 0.9508 NPC165375
High Similarity 0.9508 NPC471693
High Similarity 0.9508 NPC228922
High Similarity 0.9508 NPC220598
High Similarity 0.9508 NPC233526
High Similarity 0.9457 NPC306441
High Similarity 0.9457 NPC16435
High Similarity 0.9457 NPC472336
High Similarity 0.9457 NPC472334
High Similarity 0.9453 NPC170694
High Similarity 0.9453 NPC244983
High Similarity 0.9453 NPC310854
High Similarity 0.9453 NPC326095
High Similarity 0.9449 NPC204215
High Similarity 0.9449 NPC175067
High Similarity 0.9444 NPC311680
High Similarity 0.9444 NPC299221
High Similarity 0.9444 NPC51840
High Similarity 0.9444 NPC234488
High Similarity 0.944 NPC252307
High Similarity 0.944 NPC245826
High Similarity 0.944 NPC474178
High Similarity 0.9435 NPC76451
High Similarity 0.9435 NPC44748
High Similarity 0.9435 NPC18924
High Similarity 0.9435 NPC78974
High Similarity 0.9435 NPC214406
High Similarity 0.9435 NPC28730
High Similarity 0.9435 NPC223136
High Similarity 0.9435 NPC103823
High Similarity 0.9426 NPC262253
High Similarity 0.9426 NPC41562
High Similarity 0.9426 NPC473411
High Similarity 0.9426 NPC71579
High Similarity 0.938 NPC234333
High Similarity 0.938 NPC94750
High Similarity 0.938 NPC472337
High Similarity 0.938 NPC47398
High Similarity 0.938 NPC99572
High Similarity 0.938 NPC121812
High Similarity 0.938 NPC126409
High Similarity 0.938 NPC112939
High Similarity 0.938 NPC260898
High Similarity 0.938 NPC61946
High Similarity 0.938 NPC474206
High Similarity 0.938 NPC112246
High Similarity 0.938 NPC470356
High Similarity 0.937 NPC469625
High Similarity 0.937 NPC30043
High Similarity 0.937 NPC469613
High Similarity 0.9365 NPC469951
High Similarity 0.9365 NPC469963
High Similarity 0.9365 NPC58164
High Similarity 0.9365 NPC10225
High Similarity 0.936 NPC319625
High Similarity 0.936 NPC147821
High Similarity 0.936 NPC41706
High Similarity 0.936 NPC5428
High Similarity 0.936 NPC210355
High Similarity 0.936 NPC474119
High Similarity 0.936 NPC118787
High Similarity 0.936 NPC292056
High Similarity 0.936 NPC111247
High Similarity 0.936 NPC183181
High Similarity 0.936 NPC163332
High Similarity 0.9355 NPC265483
High Similarity 0.9355 NPC234400
High Similarity 0.9355 NPC60885
High Similarity 0.9355 NPC148627
High Similarity 0.9355 NPC299584
High Similarity 0.9355 NPC82483
High Similarity 0.9355 NPC105925
High Similarity 0.9344 NPC312675
High Similarity 0.9344 NPC113865
High Similarity 0.9344 NPC184651
High Similarity 0.9344 NPC470212
High Similarity 0.9344 NPC473853
High Similarity 0.9344 NPC324571
High Similarity 0.9344 NPC54872
High Similarity 0.9344 NPC49341
High Similarity 0.9344 NPC343720
High Similarity 0.9344 NPC262156
High Similarity 0.9313 NPC22517
High Similarity 0.9308 NPC227503
High Similarity 0.9308 NPC230734
High Similarity 0.9308 NPC474639
High Similarity 0.9308 NPC302701
High Similarity 0.9308 NPC269091
High Similarity 0.9297 NPC6451
High Similarity 0.9291 NPC469612
High Similarity 0.9291 NPC242807
High Similarity 0.9291 NPC77040
High Similarity 0.9291 NPC42300
High Similarity 0.9291 NPC469614
High Similarity 0.9291 NPC187998
High Similarity 0.9291 NPC153739
High Similarity 0.9291 NPC145305
High Similarity 0.9291 NPC257582
High Similarity 0.9291 NPC126836
High Similarity 0.9291 NPC92164
High Similarity 0.9291 NPC64201
High Similarity 0.9291 NPC241522
High Similarity 0.9291 NPC174495
High Similarity 0.9286 NPC154866
High Similarity 0.9286 NPC28765
High Similarity 0.9286 NPC266691
High Similarity 0.928 NPC191037
High Similarity 0.928 NPC178284
High Similarity 0.928 NPC58607
High Similarity 0.9274 NPC5796
High Similarity 0.9274 NPC206487
High Similarity 0.9262 NPC166759
High Similarity 0.9262 NPC207613
High Similarity 0.9242 NPC291101
High Similarity 0.9242 NPC266197
High Similarity 0.9237 NPC3072
High Similarity 0.9237 NPC301765
High Similarity 0.9237 NPC46277
High Similarity 0.9237 NPC474039
High Similarity 0.9237 NPC156948
High Similarity 0.9237 NPC107551
High Similarity 0.9237 NPC102904
High Similarity 0.9237 NPC176051
High Similarity 0.9237 NPC474282
High Similarity 0.9237 NPC474390
High Similarity 0.9237 NPC326797
High Similarity 0.9237 NPC86605
High Similarity 0.9237 NPC103976
High Similarity 0.9237 NPC211549
High Similarity 0.9231 NPC165155
High Similarity 0.9231 NPC24490
High Similarity 0.9231 NPC34103
High Similarity 0.9231 NPC164787
High Similarity 0.9231 NPC141765
High Similarity 0.9231 NPC151224

Drug Structure

External Identifiers

TTD  
DrugBank   DB05284
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  334.14
ALogP  -1.1158
MLogP  2.78
XLogP  1.707
HDA  1
HBD  2
Rotatable Bonds  13
TPSA  77.38
RO5 Violation  0