Drug Information

Drug ID:  NPD5133
Drug Name:  
Molecular Formula:  C22H27ClO3
Canonical SMILES:  O=C1C=C2C(=CC3C(C2([C@@H]2[C@H]1C2)C)CCC1(C3CC[C@]1(O)C(=O)C)C)Cl
Standard InCHI:  InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12?,13-,14?,15?,16+,20?,21?,22+/m1/s1
Standard InCHIKey:  DUSHUSLJJMDGTE-LXMMIWJPSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5133

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 0.8636 NPC144258
Intermediate Similarity 0.8409 NPC193347
Intermediate Similarity 0.8172 NPC326627
Intermediate Similarity 0.8172 NPC310010
Intermediate Similarity 0.8085 NPC129913
Intermediate Similarity 0.8022 NPC237712
Intermediate Similarity 0.7957 NPC136548
Intermediate Similarity 0.7917 NPC233118
Intermediate Similarity 0.7917 NPC250575
Intermediate Similarity 0.7912 NPC69279
Intermediate Similarity 0.7912 NPC83569
Intermediate Similarity 0.7889 NPC150506
Intermediate Similarity 0.7889 NPC225515
Intermediate Similarity 0.7872 NPC320665
Intermediate Similarity 0.7849 NPC327115
Intermediate Similarity 0.7849 NPC89077
Intermediate Similarity 0.7826 NPC161423
Intermediate Similarity 0.7826 NPC58841
Intermediate Similarity 0.7826 NPC329043
Intermediate Similarity 0.7826 NPC473246
Intermediate Similarity 0.7826 NPC472480
Intermediate Similarity 0.7826 NPC321187
Intermediate Similarity 0.7826 NPC227064
Intermediate Similarity 0.7812 NPC204341
Intermediate Similarity 0.7789 NPC76879
Intermediate Similarity 0.7778 NPC108955
Intermediate Similarity 0.7753 NPC189485
Intermediate Similarity 0.7727 NPC92080
Intermediate Similarity 0.7717 NPC472492
Intermediate Similarity 0.7708 NPC69622
Intermediate Similarity 0.7692 NPC201912
Intermediate Similarity 0.7692 NPC477372
Intermediate Similarity 0.7692 NPC38350
Intermediate Similarity 0.7692 NPC55869
Intermediate Similarity 0.7684 NPC44181
Intermediate Similarity 0.7667 NPC27817
Intermediate Similarity 0.7667 NPC215843
Intermediate Similarity 0.7634 NPC82902
Intermediate Similarity 0.7634 NPC85774
Intermediate Similarity 0.7634 NPC214043
Intermediate Similarity 0.7629 NPC19114
Intermediate Similarity 0.7624 NPC474720
Intermediate Similarity 0.7609 NPC260956
Intermediate Similarity 0.7609 NPC320514
Intermediate Similarity 0.7604 NPC477943
Intermediate Similarity 0.7604 NPC65615
Intermediate Similarity 0.7604 NPC68148
Intermediate Similarity 0.7604 NPC305039
Intermediate Similarity 0.76 NPC18509
Intermediate Similarity 0.7579 NPC472482
Intermediate Similarity 0.7579 NPC472481
Intermediate Similarity 0.7579 NPC472484
Intermediate Similarity 0.7579 NPC136948
Intermediate Similarity 0.7576 NPC171395
Intermediate Similarity 0.7556 NPC476808
Intermediate Similarity 0.7556 NPC30321
Intermediate Similarity 0.7553 NPC474218
Intermediate Similarity 0.7553 NPC15838
Intermediate Similarity 0.7553 NPC469948
Intermediate Similarity 0.7553 NPC29447
Intermediate Similarity 0.7553 NPC132629
Intermediate Similarity 0.7551 NPC12722
Intermediate Similarity 0.7551 NPC66429
Intermediate Similarity 0.7551 NPC472942
Intermediate Similarity 0.7551 NPC152897
Intermediate Similarity 0.7527 NPC53733
Intermediate Similarity 0.7527 NPC470015
Intermediate Similarity 0.7527 NPC168188
Intermediate Similarity 0.7527 NPC477852
Intermediate Similarity 0.7525 NPC166745
Intermediate Similarity 0.7525 NPC235464
Intermediate Similarity 0.7525 NPC147954
Intermediate Similarity 0.75 NPC147066
Intermediate Similarity 0.75 NPC471722
Intermediate Similarity 0.75 NPC155676
Intermediate Similarity 0.75 NPC472483
Intermediate Similarity 0.75 NPC121984
Intermediate Similarity 0.7474 NPC472488
Intermediate Similarity 0.7474 NPC118648
Intermediate Similarity 0.7474 NPC472491
Intermediate Similarity 0.7474 NPC51014
Intermediate Similarity 0.7474 NPC31564
Intermediate Similarity 0.7474 NPC472494
Intermediate Similarity 0.7474 NPC473168
Intermediate Similarity 0.7474 NPC20688
Intermediate Similarity 0.7474 NPC472479
Intermediate Similarity 0.7474 NPC474778
Intermediate Similarity 0.7474 NPC474732
Intermediate Similarity 0.7474 NPC474733
Intermediate Similarity 0.7474 NPC222613
Intermediate Similarity 0.7474 NPC145879
Intermediate Similarity 0.7474 NPC469994
Intermediate Similarity 0.7474 NPC475022
Intermediate Similarity 0.7474 NPC72133
Intermediate Similarity 0.7473 NPC477371
Intermediate Similarity 0.7473 NPC472490
Intermediate Similarity 0.7451 NPC144956
Intermediate Similarity 0.7449 NPC168027
Intermediate Similarity 0.7449 NPC185936
Intermediate Similarity 0.7423 NPC86319
Intermediate Similarity 0.7423 NPC474918
Intermediate Similarity 0.7423 NPC474245
Intermediate Similarity 0.7423 NPC2983
Intermediate Similarity 0.7423 NPC262043
Intermediate Similarity 0.7423 NPC275740
Intermediate Similarity 0.7423 NPC112454
Intermediate Similarity 0.7419 NPC103486
Intermediate Similarity 0.7407 NPC207689
Intermediate Similarity 0.7404 NPC111323
Intermediate Similarity 0.74 NPC472932
Intermediate Similarity 0.74 NPC263347
Intermediate Similarity 0.7396 NPC58063
Intermediate Similarity 0.7396 NPC475740
Intermediate Similarity 0.7396 NPC99909
Intermediate Similarity 0.7396 NPC472493
Intermediate Similarity 0.7396 NPC93778
Intermediate Similarity 0.7396 NPC317590
Intermediate Similarity 0.7391 NPC476809
Intermediate Similarity 0.7391 NPC472478
Intermediate Similarity 0.7379 NPC99411
Intermediate Similarity 0.7374 NPC134826
Intermediate Similarity 0.7368 NPC474083
Intermediate Similarity 0.7368 NPC8518
Intermediate Similarity 0.7368 NPC33663
Intermediate Similarity 0.7368 NPC263997
Intermediate Similarity 0.7368 NPC473038
Intermediate Similarity 0.7368 NPC94531
Intermediate Similarity 0.7368 NPC132228
Intermediate Similarity 0.7368 NPC123319
Intermediate Similarity 0.7368 NPC311702
Intermediate Similarity 0.7363 NPC275494
Intermediate Similarity 0.7363 NPC469996
Intermediate Similarity 0.7363 NPC471409
Intermediate Similarity 0.7347 NPC320026
Intermediate Similarity 0.7347 NPC191684
Intermediate Similarity 0.7347 NPC171441
Intermediate Similarity 0.734 NPC105803
Intermediate Similarity 0.734 NPC310470
Intermediate Similarity 0.734 NPC477373
Intermediate Similarity 0.7333 NPC309399
Intermediate Similarity 0.7333 NPC110725
Intermediate Similarity 0.7333 NPC235889
Intermediate Similarity 0.7327 NPC49371
Intermediate Similarity 0.732 NPC72397
Intermediate Similarity 0.732 NPC328539
Intermediate Similarity 0.732 NPC143767
Intermediate Similarity 0.732 NPC328313
Intermediate Similarity 0.732 NPC117122
Intermediate Similarity 0.732 NPC131470
Intermediate Similarity 0.7308 NPC87351
Intermediate Similarity 0.7303 NPC255021
Intermediate Similarity 0.73 NPC111015
Intermediate Similarity 0.73 NPC196485
Intermediate Similarity 0.73 NPC245972
Intermediate Similarity 0.7292 NPC6247
Intermediate Similarity 0.7283 NPC158846
Intermediate Similarity 0.7283 NPC274996
Intermediate Similarity 0.7283 NPC196827
Intermediate Similarity 0.7283 NPC474113
Intermediate Similarity 0.7283 NPC192329
Intermediate Similarity 0.7273 NPC470036
Intermediate Similarity 0.7273 NPC475806
Intermediate Similarity 0.7273 NPC5701
Intermediate Similarity 0.7273 NPC144627
Intermediate Similarity 0.7273 NPC174167
Intermediate Similarity 0.7264 NPC181265
Intermediate Similarity 0.7263 NPC87552
Intermediate Similarity 0.7263 NPC59453
Intermediate Similarity 0.7263 NPC221758
Intermediate Similarity 0.7263 NPC209882
Intermediate Similarity 0.7255 NPC473161
Intermediate Similarity 0.7253 NPC266193
Intermediate Similarity 0.7253 NPC165711
Intermediate Similarity 0.7253 NPC257666
Intermediate Similarity 0.7245 NPC472489
Intermediate Similarity 0.7245 NPC54689
Intermediate Similarity 0.7245 NPC309603
Intermediate Similarity 0.7245 NPC26959
Intermediate Similarity 0.7245 NPC473999
Intermediate Similarity 0.7245 NPC186688
Intermediate Similarity 0.7245 NPC1015
Intermediate Similarity 0.7245 NPC476733
Intermediate Similarity 0.7245 NPC268406
Intermediate Similarity 0.7245 NPC472477
Intermediate Similarity 0.7245 NPC472475
Intermediate Similarity 0.7245 NPC102414
Intermediate Similarity 0.7245 NPC84271
Intermediate Similarity 0.7245 NPC77168
Intermediate Similarity 0.7245 NPC215029
Intermediate Similarity 0.7245 NPC31985
Intermediate Similarity 0.7238 NPC311612
Intermediate Similarity 0.7234 NPC133391
Intermediate Similarity 0.7234 NPC151519
Intermediate Similarity 0.7228 NPC472824
Intermediate Similarity 0.7228 NPC45324
Intermediate Similarity 0.7228 NPC259286
Intermediate Similarity 0.7228 NPC162001
Intermediate Similarity 0.7228 NPC222845
Intermediate Similarity 0.7228 NPC280725
Intermediate Similarity 0.7222 NPC251435

Drug Structure

External Identifiers

TTD   DAP000906
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   16417
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  374.16
ALogP  0.8932
MLogP  3.44
XLogP  2.542
HDA  3
HBD  1
Rotatable Bonds  6
TPSA  54.37
RO5 Violation  0