Drug Information

Drug ID:  NPD1282
Drug Name:  
Molecular Formula:  C14H14O3
Canonical SMILES:  COC1=CC(=O)OC(C1)/C=C/c1ccccc1
Standard InCHI:  InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+
Standard InCHIKey:  XEAQIWGXBXCYFX-BQYQJAHWSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1282

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 NPC286608
High Similarity 1.0 NPC169050
High Similarity 0.9383 NPC99240
High Similarity 0.931 NPC23453
High Similarity 0.9268 NPC127491
High Similarity 0.9268 NPC324835
High Similarity 0.9268 NPC308619
High Similarity 0.9059 NPC96625
High Similarity 0.9048 NPC53299
High Similarity 0.9024 NPC71795
High Similarity 0.9024 NPC89950
High Similarity 0.878 NPC167577
High Similarity 0.878 NPC78517
High Similarity 0.8659 NPC176228
High Similarity 0.8642 NPC175393
High Similarity 0.8571 NPC303245
High Similarity 0.8537 NPC3672
High Similarity 0.8537 NPC287790
Intermediate Similarity 0.8444 NPC472319
Intermediate Similarity 0.8372 NPC243289
Intermediate Similarity 0.8372 NPC208183
Intermediate Similarity 0.8352 NPC77273
Intermediate Similarity 0.8315 NPC304760
Intermediate Similarity 0.8222 NPC173443
Intermediate Similarity 0.8211 NPC98911
Intermediate Similarity 0.8211 NPC472318
Intermediate Similarity 0.8182 NPC58616
Intermediate Similarity 0.8172 NPC5472
Intermediate Similarity 0.8144 NPC234305
Intermediate Similarity 0.8132 NPC240108
Intermediate Similarity 0.8132 NPC213156
Intermediate Similarity 0.8105 NPC154517
Intermediate Similarity 0.8105 NPC135951
Intermediate Similarity 0.8081 NPC477251
Intermediate Similarity 0.8061 NPC85977
Intermediate Similarity 0.8043 NPC119631
Intermediate Similarity 0.8021 NPC80115
Intermediate Similarity 0.8 NPC47536
Intermediate Similarity 0.8 NPC89377
Intermediate Similarity 0.7941 NPC474157
Intermediate Similarity 0.7921 NPC40178
Intermediate Similarity 0.7907 NPC170484
Intermediate Similarity 0.79 NPC472316
Intermediate Similarity 0.79 NPC474376
Intermediate Similarity 0.79 NPC475203
Intermediate Similarity 0.79 NPC136962
Intermediate Similarity 0.79 NPC472315
Intermediate Similarity 0.7879 NPC242913
Intermediate Similarity 0.7879 NPC280616
Intermediate Similarity 0.7879 NPC171831
Intermediate Similarity 0.7879 NPC109637
Intermediate Similarity 0.7826 NPC220893
Intermediate Similarity 0.7816 NPC121800
Intermediate Similarity 0.78 NPC127676
Intermediate Similarity 0.7778 NPC82426
Intermediate Similarity 0.7778 NPC179686
Intermediate Similarity 0.7778 NPC475710
Intermediate Similarity 0.7778 NPC91820
Intermediate Similarity 0.7742 NPC185501
Intermediate Similarity 0.7723 NPC37115
Intermediate Similarity 0.7714 NPC308744
Intermediate Similarity 0.7708 NPC30361
Intermediate Similarity 0.767 NPC149545
Intermediate Similarity 0.7647 NPC32203
Intermediate Similarity 0.7647 NPC277788
Intermediate Similarity 0.7647 NPC206800
Intermediate Similarity 0.7647 NPC20485
Intermediate Similarity 0.764 NPC323103
Intermediate Similarity 0.764 NPC103387
Intermediate Similarity 0.7629 NPC249912
Intermediate Similarity 0.7629 NPC325499
Intermediate Similarity 0.7629 NPC276775
Intermediate Similarity 0.7629 NPC270654
Intermediate Similarity 0.7629 NPC92754
Intermediate Similarity 0.7624 NPC209632
Intermediate Similarity 0.7624 NPC128730
Intermediate Similarity 0.7619 NPC272524
Intermediate Similarity 0.76 NPC304638
Intermediate Similarity 0.7586 NPC50192
Intermediate Similarity 0.7573 NPC474364
Intermediate Similarity 0.7556 NPC270507
Intermediate Similarity 0.7553 NPC108026
Intermediate Similarity 0.7551 NPC78701
Intermediate Similarity 0.7551 NPC225060
Intermediate Similarity 0.7551 NPC35448
Intermediate Similarity 0.7549 NPC51174
Intermediate Similarity 0.7549 NPC176971
Intermediate Similarity 0.7549 NPC326447
Intermediate Similarity 0.7525 NPC114594
Intermediate Similarity 0.75 NPC273837
Intermediate Similarity 0.7477 NPC474685
Intermediate Similarity 0.7476 NPC475465
Intermediate Similarity 0.7476 NPC151530
Intermediate Similarity 0.7476 NPC472314
Intermediate Similarity 0.7476 NPC157473
Intermediate Similarity 0.7475 NPC146351
Intermediate Similarity 0.7475 NPC171843
Intermediate Similarity 0.7475 NPC118343
Intermediate Similarity 0.7453 NPC161611
Intermediate Similarity 0.7426 NPC474365
Intermediate Similarity 0.7426 NPC60679
Intermediate Similarity 0.7426 NPC301943
Intermediate Similarity 0.7423 NPC130398
Intermediate Similarity 0.7407 NPC476476
Intermediate Similarity 0.7404 NPC114741
Intermediate Similarity 0.7404 NPC269023
Intermediate Similarity 0.7404 NPC182549
Intermediate Similarity 0.7404 NPC281604
Intermediate Similarity 0.7404 NPC99846
Intermediate Similarity 0.74 NPC253746
Intermediate Similarity 0.74 NPC70624
Intermediate Similarity 0.74 NPC42211
Intermediate Similarity 0.7391 NPC294134
Intermediate Similarity 0.7383 NPC87069
Intermediate Similarity 0.7358 NPC234376
Intermediate Similarity 0.7353 NPC2518
Intermediate Similarity 0.7353 NPC269644
Intermediate Similarity 0.7353 NPC283546
Intermediate Similarity 0.7349 NPC311343
Intermediate Similarity 0.7333 NPC165212
Intermediate Similarity 0.7327 NPC94343
Intermediate Similarity 0.7315 NPC210092
Intermediate Similarity 0.7308 NPC260952
Intermediate Similarity 0.73 NPC325497
Intermediate Similarity 0.7294 NPC155429
Intermediate Similarity 0.7294 NPC326200
Intermediate Similarity 0.729 NPC265002
Intermediate Similarity 0.7283 NPC44546
Intermediate Similarity 0.7282 NPC288760
Intermediate Similarity 0.7282 NPC139891
Intermediate Similarity 0.7282 NPC227255
Intermediate Similarity 0.7282 NPC238115
Intermediate Similarity 0.7282 NPC472919
Intermediate Similarity 0.7282 NPC473855
Intermediate Similarity 0.7264 NPC323007
Intermediate Similarity 0.7262 NPC235059
Intermediate Similarity 0.7262 NPC16190
Intermediate Similarity 0.7262 NPC98880
Intermediate Similarity 0.7262 NPC169222
Intermediate Similarity 0.7253 NPC106313
Intermediate Similarity 0.7248 NPC149691
Intermediate Similarity 0.7245 NPC473347
Intermediate Similarity 0.7238 NPC206341
Intermediate Similarity 0.7238 NPC83628
Intermediate Similarity 0.7238 NPC184633
Intermediate Similarity 0.7238 NPC469636
Intermediate Similarity 0.7238 NPC265407
Intermediate Similarity 0.7232 NPC475827
Intermediate Similarity 0.7232 NPC474223
Intermediate Similarity 0.7228 NPC107101
Intermediate Similarity 0.7228 NPC13755
Intermediate Similarity 0.7212 NPC30594
Intermediate Similarity 0.7212 NPC37622
Intermediate Similarity 0.72 NPC175298
Intermediate Similarity 0.72 NPC179411
Intermediate Similarity 0.7196 NPC139946
Intermediate Similarity 0.7196 NPC477250
Intermediate Similarity 0.7196 NPC474314
Intermediate Similarity 0.7196 NPC470825
Intermediate Similarity 0.7182 NPC190298
Intermediate Similarity 0.7182 NPC128633
Intermediate Similarity 0.7176 NPC95289
Intermediate Similarity 0.7174 NPC288903
Intermediate Similarity 0.7157 NPC84325
Intermediate Similarity 0.7157 NPC307425
Intermediate Similarity 0.7157 NPC188895
Intermediate Similarity 0.7156 NPC87563
Intermediate Similarity 0.7143 NPC156648
Intermediate Similarity 0.7143 NPC281356
Intermediate Similarity 0.7143 NPC470391
Intermediate Similarity 0.713 NPC128368
Intermediate Similarity 0.713 NPC474176
Intermediate Similarity 0.7129 NPC203925
Intermediate Similarity 0.7117 NPC45104
Intermediate Similarity 0.7115 NPC269457
Intermediate Similarity 0.7113 NPC476484
Intermediate Similarity 0.7111 NPC469894
Intermediate Similarity 0.7105 NPC193484
Intermediate Similarity 0.7103 NPC476003
Intermediate Similarity 0.7103 NPC210089
Intermediate Similarity 0.7103 NPC43584
Intermediate Similarity 0.7103 NPC141068
Intermediate Similarity 0.7103 NPC25067
Intermediate Similarity 0.7103 NPC88868
Intermediate Similarity 0.7103 NPC231251
Intermediate Similarity 0.7103 NPC477247
Intermediate Similarity 0.7103 NPC183700
Intermediate Similarity 0.7091 NPC471616
Intermediate Similarity 0.7091 NPC473507
Intermediate Similarity 0.7091 NPC216387
Intermediate Similarity 0.7083 NPC9822
Intermediate Similarity 0.708 NPC193193
Intermediate Similarity 0.708 NPC31314
Intermediate Similarity 0.7075 NPC291837
Intermediate Similarity 0.7054 NPC265547
Intermediate Similarity 0.7054 NPC96705
Intermediate Similarity 0.7048 NPC119271
Intermediate Similarity 0.7043 NPC474254
Intermediate Similarity 0.7043 NPC474159
Intermediate Similarity 0.7037 NPC185840

Drug Structure

External Identifiers

TTD   DNAP001624
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5369129
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  230.09
ALogP  0.4444
MLogP  2.67
XLogP  4.783
HDA  3
HBD  0
Rotatable Bonds  4
TPSA  35.53
RO5 Violation  0