Drug Information

Drug ID:  NPD5408
Drug Name:  
Molecular Formula:  C23H16O6
Canonical SMILES:  OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O
Standard InCHI:  InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
Standard InCHIKey:  WLJNZVDCPSBLRP-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5408

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 NPC62272
High Similarity 0.9098 NPC474517
High Similarity 0.9098 NPC72669
High Similarity 0.9058 NPC225243
High Similarity 0.9 NPC236189
High Similarity 0.9 NPC296752
High Similarity 0.8971 NPC283088
High Similarity 0.8958 NPC205766
High Similarity 0.8936 NPC10764
High Similarity 0.8929 NPC239136
High Similarity 0.8929 NPC19631
High Similarity 0.8905 NPC118919
High Similarity 0.8897 NPC287604
High Similarity 0.8897 NPC161964
High Similarity 0.8897 NPC472262
High Similarity 0.8865 NPC451542
High Similarity 0.8865 NPC295712
High Similarity 0.8865 NPC474203
High Similarity 0.8865 NPC313047
High Similarity 0.8857 NPC246638
High Similarity 0.8841 NPC245923
High Similarity 0.8811 NPC147250
High Similarity 0.8811 NPC314437
High Similarity 0.8803 NPC227841
High Similarity 0.8794 NPC257644
High Similarity 0.8777 NPC4214
High Similarity 0.8768 NPC474813
High Similarity 0.875 NPC37709
High Similarity 0.8741 NPC31539
High Similarity 0.8732 NPC293545
High Similarity 0.8732 NPC174905
High Similarity 0.8732 NPC471682
High Similarity 0.8731 NPC48248
High Similarity 0.8716 NPC66029
High Similarity 0.8714 NPC138099
High Similarity 0.8714 NPC242994
High Similarity 0.8705 NPC474110
High Similarity 0.8705 NPC44960
High Similarity 0.8702 NPC283514
High Similarity 0.8686 NPC225051
High Similarity 0.8667 NPC99731
High Similarity 0.8652 NPC168471
High Similarity 0.8652 NPC169452
High Similarity 0.8652 NPC181560
High Similarity 0.8643 NPC13715
High Similarity 0.8639 NPC35
High Similarity 0.8633 NPC191976
High Similarity 0.8626 NPC198336
High Similarity 0.8623 NPC288089
High Similarity 0.8621 NPC119767
High Similarity 0.8621 NPC290194
High Similarity 0.8613 NPC58685
High Similarity 0.8611 NPC471683
High Similarity 0.8611 NPC12402
High Similarity 0.8593 NPC282923
High Similarity 0.8592 NPC91019
High Similarity 0.8592 NPC106519
High Similarity 0.8592 NPC290550
High Similarity 0.8571 NPC471905
High Similarity 0.8571 NPC173978
High Similarity 0.8571 NPC53414
High Similarity 0.8571 NPC53001
High Similarity 0.8571 NPC53206
High Similarity 0.8561 NPC161632
High Similarity 0.8561 NPC290803
High Similarity 0.8561 NPC244351
High Similarity 0.8552 NPC110882
High Similarity 0.8552 NPC271944
High Similarity 0.8552 NPC85393
High Similarity 0.8551 NPC267205
High Similarity 0.8551 NPC37299
High Similarity 0.8551 NPC115458
High Similarity 0.8551 NPC114183
High Similarity 0.8551 NPC180261
High Similarity 0.854 NPC244699
High Similarity 0.8531 NPC193555
High Similarity 0.8521 NPC96421
High Similarity 0.8521 NPC315578
High Similarity 0.8511 NPC87723
High Similarity 0.8507 NPC103540
High Similarity 0.85 NPC155211
High Similarity 0.85 NPC254847
Intermediate Similarity 0.8489 NPC282780
Intermediate Similarity 0.8489 NPC50924
Intermediate Similarity 0.8489 NPC44437
Intermediate Similarity 0.8489 NPC166480
Intermediate Similarity 0.8489 NPC12070
Intermediate Similarity 0.8489 NPC270899
Intermediate Similarity 0.8483 NPC68441
Intermediate Similarity 0.8472 NPC66593
Intermediate Similarity 0.8467 NPC55949
Intermediate Similarity 0.8467 NPC318270
Intermediate Similarity 0.8467 NPC31799
Intermediate Similarity 0.8456 NPC95537
Intermediate Similarity 0.8451 NPC26924
Intermediate Similarity 0.8446 NPC315520
Intermediate Similarity 0.8433 NPC142956
Intermediate Similarity 0.8429 NPC80035
Intermediate Similarity 0.8429 NPC249272
Intermediate Similarity 0.8417 NPC314048
Intermediate Similarity 0.8417 NPC53896
Intermediate Similarity 0.8406 NPC205992
Intermediate Similarity 0.8403 NPC85310
Intermediate Similarity 0.8403 NPC135524
Intermediate Similarity 0.8403 NPC469520
Intermediate Similarity 0.84 NPC470408
Intermediate Similarity 0.84 NPC182921
Intermediate Similarity 0.84 NPC218870
Intermediate Similarity 0.84 NPC474824
Intermediate Similarity 0.8397 NPC184579
Intermediate Similarity 0.8397 NPC233165
Intermediate Similarity 0.8394 NPC34414
Intermediate Similarity 0.8394 NPC146647
Intermediate Similarity 0.838 NPC20210
Intermediate Similarity 0.8378 NPC477221
Intermediate Similarity 0.8369 NPC272268
Intermediate Similarity 0.8358 NPC375356
Intermediate Similarity 0.8357 NPC474394
Intermediate Similarity 0.8355 NPC317580
Intermediate Similarity 0.8345 NPC70622
Intermediate Similarity 0.8344 NPC226656
Intermediate Similarity 0.8344 NPC66508
Intermediate Similarity 0.8333 NPC17840
Intermediate Similarity 0.8333 NPC474534
Intermediate Similarity 0.8333 NPC247477
Intermediate Similarity 0.8333 NPC204045
Intermediate Similarity 0.8333 NPC474533
Intermediate Similarity 0.8333 NPC477275
Intermediate Similarity 0.8333 NPC305845
Intermediate Similarity 0.8322 NPC143438
Intermediate Similarity 0.8322 NPC190457
Intermediate Similarity 0.8322 NPC477914
Intermediate Similarity 0.8321 NPC96024
Intermediate Similarity 0.8309 NPC160499
Intermediate Similarity 0.8301 NPC326084
Intermediate Similarity 0.8299 NPC163846
Intermediate Similarity 0.8299 NPC225173
Intermediate Similarity 0.8296 NPC164014
Intermediate Similarity 0.8289 NPC474861
Intermediate Similarity 0.8288 NPC477913
Intermediate Similarity 0.8288 NPC193703
Intermediate Similarity 0.8288 NPC21599
Intermediate Similarity 0.8286 NPC48036
Intermediate Similarity 0.8286 NPC52407
Intermediate Similarity 0.8284 NPC300274
Intermediate Similarity 0.8278 NPC474622
Intermediate Similarity 0.8278 NPC474621
Intermediate Similarity 0.8278 NPC477691
Intermediate Similarity 0.8276 NPC73061
Intermediate Similarity 0.8276 NPC474961
Intermediate Similarity 0.8273 NPC85342
Intermediate Similarity 0.8273 NPC93015
Intermediate Similarity 0.8273 NPC41847
Intermediate Similarity 0.8273 NPC18798
Intermediate Similarity 0.8271 NPC301987
Intermediate Similarity 0.8271 NPC292665
Intermediate Similarity 0.8271 NPC115188
Intermediate Similarity 0.8271 NPC26433
Intermediate Similarity 0.8271 NPC35856
Intermediate Similarity 0.8271 NPC159760
Intermediate Similarity 0.8271 NPC244994
Intermediate Similarity 0.8271 NPC222876
Intermediate Similarity 0.8271 NPC178395
Intermediate Similarity 0.8271 NPC179092
Intermediate Similarity 0.8271 NPC272454
Intermediate Similarity 0.8264 NPC183345
Intermediate Similarity 0.8261 NPC276238
Intermediate Similarity 0.8261 NPC92624
Intermediate Similarity 0.8252 NPC416
Intermediate Similarity 0.8252 NPC61398
Intermediate Similarity 0.8247 NPC475449
Intermediate Similarity 0.8243 NPC52161
Intermediate Similarity 0.8243 NPC125801
Intermediate Similarity 0.8243 NPC162751
Intermediate Similarity 0.8231 NPC34482
Intermediate Similarity 0.8222 NPC275145
Intermediate Similarity 0.8217 NPC477835
Intermediate Similarity 0.8214 NPC175738
Intermediate Similarity 0.8212 NPC477690
Intermediate Similarity 0.8207 NPC187843
Intermediate Similarity 0.8201 NPC259942
Intermediate Similarity 0.8201 NPC136588
Intermediate Similarity 0.8201 NPC199253
Intermediate Similarity 0.8194 NPC19622
Intermediate Similarity 0.8194 NPC112789
Intermediate Similarity 0.8188 NPC229894
Intermediate Similarity 0.8188 NPC106524
Intermediate Similarity 0.8188 NPC471907
Intermediate Similarity 0.8188 NPC290695
Intermediate Similarity 0.8182 NPC261292
Intermediate Similarity 0.8182 NPC324736
Intermediate Similarity 0.8182 NPC301915
Intermediate Similarity 0.8182 NPC471452
Intermediate Similarity 0.8176 NPC143685
Intermediate Similarity 0.8176 NPC470570
Intermediate Similarity 0.8175 NPC96915
Intermediate Similarity 0.8175 NPC3224
Intermediate Similarity 0.8169 NPC278375
Intermediate Similarity 0.8169 NPC258502
Intermediate Similarity 0.8163 NPC151607

Drug Structure

External Identifiers

TTD   DAP001413; DNC000426
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9578787; 5281086
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  388.09
ALogP  -0.944
MLogP  3.33
XLogP  7.252
HDA  4
HBD  4
Rotatable Bonds  8
TPSA  115.06
RO5 Violation  1