Drug Information

Drug ID:  NPD5164
Drug Name:  epocarbazolin-A
Molecular Formula:  C22H27NO4
Canonical SMILES:  OCc1ccc(c2c1c1cc(O)c(c(c1[nH]2)C1OC1(C)CCC(C)C)C)O
Standard InCHI:  InChI=1S/C22H27NO4/c1-11(2)7-8-22(4)21(27-22)17-12(3)16(26)9-14-18-13(10-24)5-6-15(25)20(18)23-19(14)17/h5-6,9,11,21,23-26H,7-8,10H2,1-4H3
Standard InCHIKey:  JFHJFCCMTNIENN-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5164

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 NPC314552
Intermediate Similarity 0.8404 NPC202503
Intermediate Similarity 0.839 NPC209769
Intermediate Similarity 0.8316 NPC128751
Intermediate Similarity 0.8293 NPC193777
Intermediate Similarity 0.8274 NPC469497
Intermediate Similarity 0.8274 NPC106833
Intermediate Similarity 0.8209 NPC153042
Intermediate Similarity 0.8182 NPC48353
Intermediate Similarity 0.8131 NPC246700
Intermediate Similarity 0.8128 NPC128823
Intermediate Similarity 0.8107 NPC470930
Intermediate Similarity 0.7972 NPC51388
Intermediate Similarity 0.7919 NPC474798
Intermediate Similarity 0.7919 NPC474701
Intermediate Similarity 0.7909 NPC252251
Intermediate Similarity 0.7895 NPC476106
Intermediate Similarity 0.787 NPC473179
Intermediate Similarity 0.7867 NPC201697
Intermediate Similarity 0.7854 NPC70956
Intermediate Similarity 0.7854 NPC243834
Intermediate Similarity 0.784 NPC473180
Intermediate Similarity 0.7838 NPC477531
Intermediate Similarity 0.7799 NPC162484
Intermediate Similarity 0.7799 NPC477135
Intermediate Similarity 0.7793 NPC209174
Intermediate Similarity 0.7778 NPC293151
Intermediate Similarity 0.7768 NPC473182
Intermediate Similarity 0.7756 NPC131017
Intermediate Similarity 0.7751 NPC475112
Intermediate Similarity 0.7751 NPC291535
Intermediate Similarity 0.7751 NPC475085
Intermediate Similarity 0.7748 NPC274640
Intermediate Similarity 0.7746 NPC199667
Intermediate Similarity 0.7738 NPC200888
Intermediate Similarity 0.7727 NPC88363
Intermediate Similarity 0.7725 NPC304183
Intermediate Similarity 0.7718 NPC205403
Intermediate Similarity 0.7711 NPC94943
Intermediate Similarity 0.7707 NPC475190
Intermediate Similarity 0.7703 NPC473185
Intermediate Similarity 0.77 NPC473181
Intermediate Similarity 0.7685 NPC242928
Intermediate Similarity 0.7671 NPC132642
Intermediate Similarity 0.7662 NPC190007
Intermediate Similarity 0.7642 NPC475844
Intermediate Similarity 0.763 NPC223427
Intermediate Similarity 0.7628 NPC9894
Intermediate Similarity 0.7612 NPC212535
Intermediate Similarity 0.7604 NPC118228
Intermediate Similarity 0.76 NPC478032
Intermediate Similarity 0.7594 NPC137929
Intermediate Similarity 0.7594 NPC164374
Intermediate Similarity 0.7593 NPC203168
Intermediate Similarity 0.7583 NPC135887
Intermediate Similarity 0.7583 NPC199277
Intermediate Similarity 0.7581 NPC11464
Intermediate Similarity 0.7577 NPC277351
Intermediate Similarity 0.756 NPC72211
Intermediate Similarity 0.7558 NPC478074
Intermediate Similarity 0.7546 NPC294375
Intermediate Similarity 0.7545 NPC148409
Intermediate Similarity 0.7536 NPC267423
Intermediate Similarity 0.7534 NPC179287
Intermediate Similarity 0.7523 NPC144452
Intermediate Similarity 0.7522 NPC474688
Intermediate Similarity 0.7511 NPC6786
Intermediate Similarity 0.7511 NPC225279
Intermediate Similarity 0.75 NPC219664
Intermediate Similarity 0.7489 NPC8022
Intermediate Similarity 0.7489 NPC470799
Intermediate Similarity 0.7477 NPC477532
Intermediate Similarity 0.7464 NPC70259
Intermediate Similarity 0.7437 NPC474409
Intermediate Similarity 0.7435 NPC473183
Intermediate Similarity 0.7421 NPC469594
Intermediate Similarity 0.7419 NPC5145
Intermediate Similarity 0.7418 NPC66815
Intermediate Similarity 0.7416 NPC205934
Intermediate Similarity 0.7416 NPC43787
Intermediate Similarity 0.7407 NPC470931
Intermediate Similarity 0.7406 NPC249040
Intermediate Similarity 0.7404 NPC99666
Intermediate Similarity 0.7385 NPC208284
Intermediate Similarity 0.7368 NPC475253
Intermediate Similarity 0.7366 NPC476319
Intermediate Similarity 0.7361 NPC283117
Intermediate Similarity 0.7358 NPC32200
Intermediate Similarity 0.7352 NPC94157
Intermediate Similarity 0.7352 NPC26679
Intermediate Similarity 0.7348 NPC473184
Intermediate Similarity 0.7342 NPC184408
Intermediate Similarity 0.733 NPC477110
Intermediate Similarity 0.7327 NPC61637
Intermediate Similarity 0.7321 NPC141915
Intermediate Similarity 0.7321 NPC114335
Intermediate Similarity 0.7321 NPC280964
Intermediate Similarity 0.7321 NPC280799
Intermediate Similarity 0.7319 NPC284141
Intermediate Similarity 0.7318 NPC266931
Intermediate Similarity 0.7311 NPC473188
Intermediate Similarity 0.7299 NPC251090
Intermediate Similarity 0.729 NPC476044
Intermediate Similarity 0.7289 NPC280272
Intermediate Similarity 0.7281 NPC474595
Intermediate Similarity 0.7268 NPC176127
Intermediate Similarity 0.7253 NPC11408
Intermediate Similarity 0.724 NPC471080
Intermediate Similarity 0.724 NPC469592
Intermediate Similarity 0.7237 NPC470126
Intermediate Similarity 0.7232 NPC208084
Intermediate Similarity 0.7215 NPC185782
Intermediate Similarity 0.7212 NPC118121
Intermediate Similarity 0.7208 NPC189079
Intermediate Similarity 0.7207 NPC473650
Intermediate Similarity 0.7207 NPC160527
Intermediate Similarity 0.7206 NPC472443
Intermediate Similarity 0.7206 NPC72980
Intermediate Similarity 0.7205 NPC253580
Intermediate Similarity 0.72 NPC150239
Intermediate Similarity 0.72 NPC86078
Intermediate Similarity 0.7198 NPC42591
Intermediate Similarity 0.7196 NPC476167
Intermediate Similarity 0.7195 NPC294620
Intermediate Similarity 0.7191 NPC217554
Intermediate Similarity 0.7189 NPC470500
Intermediate Similarity 0.7184 NPC472444
Intermediate Similarity 0.7175 NPC74969
Intermediate Similarity 0.7172 NPC89549
Intermediate Similarity 0.7169 NPC39679
Intermediate Similarity 0.7169 NPC475910
Intermediate Similarity 0.7162 NPC39500
Intermediate Similarity 0.7162 NPC474594
Intermediate Similarity 0.7156 NPC472111
Intermediate Similarity 0.715 NPC192315
Intermediate Similarity 0.7149 NPC187501
Intermediate Similarity 0.7149 NPC23294
Intermediate Similarity 0.713 NPC476997
Intermediate Similarity 0.7124 NPC477533
Intermediate Similarity 0.7123 NPC279401
Intermediate Similarity 0.7123 NPC79293
Intermediate Similarity 0.7123 NPC307963
Intermediate Similarity 0.7116 NPC18487
Intermediate Similarity 0.7115 NPC314002
Intermediate Similarity 0.7112 NPC54803
Intermediate Similarity 0.7112 NPC475720
Intermediate Similarity 0.7112 NPC321592
Intermediate Similarity 0.7112 NPC474192
Intermediate Similarity 0.7111 NPC46561
Intermediate Similarity 0.7111 NPC204446
Intermediate Similarity 0.7111 NPC247803
Intermediate Similarity 0.7104 NPC303951
Intermediate Similarity 0.71 NPC476998
Intermediate Similarity 0.71 NPC476996
Intermediate Similarity 0.7098 NPC3207
Intermediate Similarity 0.7097 NPC470678
Intermediate Similarity 0.7095 NPC133609
Intermediate Similarity 0.7091 NPC477111
Intermediate Similarity 0.7089 NPC276517
Intermediate Similarity 0.7087 NPC110151
Intermediate Similarity 0.7087 NPC249342
Intermediate Similarity 0.7083 NPC11017
Intermediate Similarity 0.7083 NPC329793
Intermediate Similarity 0.7081 NPC314573
Intermediate Similarity 0.7081 NPC171171
Intermediate Similarity 0.708 NPC242446
Intermediate Similarity 0.708 NPC475476
Intermediate Similarity 0.7078 NPC187456
Intermediate Similarity 0.7078 NPC45190
Intermediate Similarity 0.7067 NPC84478
Intermediate Similarity 0.7067 NPC204717
Intermediate Similarity 0.7064 NPC475774
Intermediate Similarity 0.7059 NPC472586
Intermediate Similarity 0.7056 NPC476994
Intermediate Similarity 0.7056 NPC231342
Intermediate Similarity 0.7054 NPC235076
Intermediate Similarity 0.7053 NPC314394
Intermediate Similarity 0.7048 NPC66083
Intermediate Similarity 0.7043 NPC227908
Intermediate Similarity 0.704 NPC316981
Intermediate Similarity 0.7039 NPC469554
Intermediate Similarity 0.7035 NPC100079
Intermediate Similarity 0.7035 NPC23614
Intermediate Similarity 0.7031 NPC167908
Intermediate Similarity 0.7028 NPC469390
Intermediate Similarity 0.7026 NPC223409
Intermediate Similarity 0.7026 NPC95240
Intermediate Similarity 0.7023 NPC474188
Intermediate Similarity 0.7023 NPC77555
Intermediate Similarity 0.7022 NPC170114
Intermediate Similarity 0.7022 NPC469928
Intermediate Similarity 0.7021 NPC473187
Intermediate Similarity 0.7019 NPC220765
Intermediate Similarity 0.7019 NPC19679
Intermediate Similarity 0.7018 NPC310118
Intermediate Similarity 0.7014 NPC86834
Intermediate Similarity 0.7014 NPC210828
Intermediate Similarity 0.7013 NPC470873
Intermediate Similarity 0.7005 NPC198339
Intermediate Similarity 0.7005 NPC329747

Drug Structure

External Identifiers

TTD   DIB011945
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  369.19
ALogP  -0.1135
MLogP  3.33
XLogP  3.458
HDA  3
HBD  4
Rotatable Bonds  12
TPSA  89.01
RO5 Violation  0