Drug Information

Drug ID:  NPD5217
Drug Name:  
Molecular Formula:  C22H29ClO5
Canonical SMILES:  OCC(=O)[C@@]1(O)[C@@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)Cl
Standard InCHI:  InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17-,19-,20-,21-,22-/m0/s1
Standard InCHIKey:  NBMKJKDGKREAPL-REKGUKDCSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5217

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 0.902 NPC144956
High Similarity 0.8824 NPC18509
High Similarity 0.8519 NPC44063
Intermediate Similarity 0.8364 NPC2766
Intermediate Similarity 0.8333 NPC185936
Intermediate Similarity 0.8333 NPC168027
Intermediate Similarity 0.8288 NPC235077
Intermediate Similarity 0.8241 NPC311612
Intermediate Similarity 0.8198 NPC214644
Intermediate Similarity 0.8182 NPC185
Intermediate Similarity 0.8148 NPC87351
Intermediate Similarity 0.8137 NPC326627
Intermediate Similarity 0.8137 NPC310010
Intermediate Similarity 0.8065 NPC296617
Intermediate Similarity 0.8039 NPC328539
Intermediate Similarity 0.8019 NPC192428
Intermediate Similarity 0.8019 NPC49371
Intermediate Similarity 0.8 NPC137657
Intermediate Similarity 0.8 NPC111015
Intermediate Similarity 0.7963 NPC15390
Intermediate Similarity 0.7963 NPC474720
Intermediate Similarity 0.7937 NPC130447
Intermediate Similarity 0.7937 NPC245017
Intermediate Similarity 0.7928 NPC257353
Intermediate Similarity 0.792 NPC198361
Intermediate Similarity 0.7909 NPC111323
Intermediate Similarity 0.7909 NPC191892
Intermediate Similarity 0.7905 NPC233118
Intermediate Similarity 0.787 NPC114274
Intermediate Similarity 0.7857 NPC83744
Intermediate Similarity 0.785 NPC249954
Intermediate Similarity 0.7843 NPC327115
Intermediate Similarity 0.7838 NPC235889
Intermediate Similarity 0.783 NPC196485
Intermediate Similarity 0.783 NPC245972
Intermediate Similarity 0.7829 NPC473396
Intermediate Similarity 0.7826 NPC71348
Intermediate Similarity 0.7818 NPC473424
Intermediate Similarity 0.7818 NPC477915
Intermediate Similarity 0.781 NPC272746
Intermediate Similarity 0.7798 NPC154072
Intermediate Similarity 0.7788 NPC275740
Intermediate Similarity 0.7788 NPC474245
Intermediate Similarity 0.7788 NPC329417
Intermediate Similarity 0.7788 NPC76879
Intermediate Similarity 0.7788 NPC477943
Intermediate Similarity 0.7788 NPC31985
Intermediate Similarity 0.7788 NPC86319
Intermediate Similarity 0.7788 NPC1015
Intermediate Similarity 0.7778 NPC190554
Intermediate Similarity 0.7768 NPC50692
Intermediate Similarity 0.7768 NPC319077
Intermediate Similarity 0.7768 NPC260268
Intermediate Similarity 0.7768 NPC171137
Intermediate Similarity 0.7768 NPC214264
Intermediate Similarity 0.7768 NPC152695
Intermediate Similarity 0.7768 NPC150531
Intermediate Similarity 0.7768 NPC296945
Intermediate Similarity 0.7768 NPC85829
Intermediate Similarity 0.7768 NPC48733
Intermediate Similarity 0.7768 NPC181265
Intermediate Similarity 0.7768 NPC49958
Intermediate Similarity 0.7768 NPC202167
Intermediate Similarity 0.7768 NPC97202
Intermediate Similarity 0.7768 NPC476027
Intermediate Similarity 0.7768 NPC302607
Intermediate Similarity 0.7759 NPC108721
Intermediate Similarity 0.7759 NPC73300
Intermediate Similarity 0.7757 NPC472824
Intermediate Similarity 0.7757 NPC259286
Intermediate Similarity 0.7757 NPC473170
Intermediate Similarity 0.7748 NPC117185
Intermediate Similarity 0.7748 NPC247957
Intermediate Similarity 0.7748 NPC249187
Intermediate Similarity 0.7736 NPC474807
Intermediate Similarity 0.7736 NPC475255
Intermediate Similarity 0.7724 NPC156797
Intermediate Similarity 0.7714 NPC171441
Intermediate Similarity 0.7712 NPC471854
Intermediate Similarity 0.7706 NPC147954
Intermediate Similarity 0.7699 NPC475060
Intermediate Similarity 0.7699 NPC477916
Intermediate Similarity 0.7699 NPC220229
Intermediate Similarity 0.7699 NPC58370
Intermediate Similarity 0.7699 NPC43285
Intermediate Similarity 0.7699 NPC165873
Intermediate Similarity 0.7692 NPC131470
Intermediate Similarity 0.7692 NPC143767
Intermediate Similarity 0.7685 NPC328162
Intermediate Similarity 0.7685 NPC96859
Intermediate Similarity 0.7685 NPC477853
Intermediate Similarity 0.7685 NPC305483
Intermediate Similarity 0.7679 NPC209502
Intermediate Similarity 0.7679 NPC204833
Intermediate Similarity 0.7674 NPC473233
Intermediate Similarity 0.7672 NPC100267
Intermediate Similarity 0.7672 NPC475524
Intermediate Similarity 0.767 NPC20688
Intermediate Similarity 0.7664 NPC8993
Intermediate Similarity 0.7658 NPC22388
Intermediate Similarity 0.7652 NPC197428
Intermediate Similarity 0.7647 NPC237712
Intermediate Similarity 0.7647 NPC257457
Intermediate Similarity 0.7647 NPC329043
Intermediate Similarity 0.7647 NPC321187
Intermediate Similarity 0.7647 NPC58841
Intermediate Similarity 0.7647 NPC311554
Intermediate Similarity 0.7647 NPC144258
Intermediate Similarity 0.7647 NPC161423
Intermediate Similarity 0.7647 NPC227064
Intermediate Similarity 0.7642 NPC99380
Intermediate Similarity 0.7642 NPC472978
Intermediate Similarity 0.7642 NPC475806
Intermediate Similarity 0.7636 NPC83709
Intermediate Similarity 0.7632 NPC65941
Intermediate Similarity 0.7632 NPC217201
Intermediate Similarity 0.7632 NPC177064
Intermediate Similarity 0.7627 NPC270958
Intermediate Similarity 0.7619 NPC119416
Intermediate Similarity 0.7615 NPC108078
Intermediate Similarity 0.7611 NPC149047
Intermediate Similarity 0.7611 NPC60681
Intermediate Similarity 0.7607 NPC194100
Intermediate Similarity 0.7596 NPC475740
Intermediate Similarity 0.7596 NPC58063
Intermediate Similarity 0.7593 NPC474602
Intermediate Similarity 0.7593 NPC280725
Intermediate Similarity 0.7593 NPC472485
Intermediate Similarity 0.7593 NPC180950
Intermediate Similarity 0.7593 NPC472932
Intermediate Similarity 0.7586 NPC207689
Intermediate Similarity 0.7586 NPC43775
Intermediate Similarity 0.7573 NPC36350
Intermediate Similarity 0.7573 NPC470574
Intermediate Similarity 0.757 NPC472930
Intermediate Similarity 0.757 NPC12722
Intermediate Similarity 0.757 NPC69454
Intermediate Similarity 0.757 NPC470376
Intermediate Similarity 0.757 NPC470375
Intermediate Similarity 0.7568 NPC302537
Intermediate Similarity 0.7568 NPC163372
Intermediate Similarity 0.7565 NPC470257
Intermediate Similarity 0.7565 NPC258543
Intermediate Similarity 0.7565 NPC241927
Intermediate Similarity 0.7565 NPC11710
Intermediate Similarity 0.7549 NPC64600
Intermediate Similarity 0.7547 NPC320026
Intermediate Similarity 0.7547 NPC191684
Intermediate Similarity 0.7547 NPC129913
Intermediate Similarity 0.7547 NPC183283
Intermediate Similarity 0.7547 NPC126993
Intermediate Similarity 0.7547 NPC85173
Intermediate Similarity 0.7545 NPC191565
Intermediate Similarity 0.7545 NPC477854
Intermediate Similarity 0.7544 NPC475294
Intermediate Similarity 0.7541 NPC313528
Intermediate Similarity 0.7524 NPC470417
Intermediate Similarity 0.7524 NPC310752
Intermediate Similarity 0.7524 NPC292491
Intermediate Similarity 0.7524 NPC471722
Intermediate Similarity 0.7524 NPC471941
Intermediate Similarity 0.7524 NPC158778
Intermediate Similarity 0.7522 NPC72255
Intermediate Similarity 0.7522 NPC149124
Intermediate Similarity 0.7522 NPC75531
Intermediate Similarity 0.7522 NPC29705
Intermediate Similarity 0.7521 NPC207251
Intermediate Similarity 0.75 NPC473172
Intermediate Similarity 0.75 NPC299100
Intermediate Similarity 0.75 NPC72133
Intermediate Similarity 0.75 NPC471207
Intermediate Similarity 0.75 NPC103527
Intermediate Similarity 0.75 NPC474778
Intermediate Similarity 0.75 NPC94666
Intermediate Similarity 0.75 NPC166906
Intermediate Similarity 0.75 NPC51014
Intermediate Similarity 0.75 NPC474732
Intermediate Similarity 0.75 NPC308726
Intermediate Similarity 0.75 NPC31564
Intermediate Similarity 0.75 NPC145879
Intermediate Similarity 0.75 NPC119601
Intermediate Similarity 0.75 NPC185530
Intermediate Similarity 0.75 NPC474733
Intermediate Similarity 0.75 NPC118638
Intermediate Similarity 0.7479 NPC148458
Intermediate Similarity 0.7478 NPC94529
Intermediate Similarity 0.7477 NPC131872
Intermediate Similarity 0.7477 NPC112167
Intermediate Similarity 0.7477 NPC473998
Intermediate Similarity 0.7477 NPC110149
Intermediate Similarity 0.7477 NPC155304
Intermediate Similarity 0.7477 NPC63748
Intermediate Similarity 0.7476 NPC214043
Intermediate Similarity 0.7476 NPC85774
Intermediate Similarity 0.7476 NPC82902
Intermediate Similarity 0.7458 NPC317210
Intermediate Similarity 0.7458 NPC202889
Intermediate Similarity 0.7456 NPC196528
Intermediate Similarity 0.7455 NPC43747
Intermediate Similarity 0.7453 NPC473999

Drug Structure

External Identifiers

TTD   DAP000416
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11957468
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  408.17
ALogP  -0.6794
MLogP  3.22
XLogP  1.275
HDA  5
HBD  3
Rotatable Bonds  9
TPSA  94.83
RO5 Violation  0