Drug Information

Drug ID:  NPD6836
Drug Name:  Rolitetracycline
Molecular Formula:  C27H33N3O8
Canonical SMILES:  CN([C@@H]1C(=C(C(=NCN2CCCC2)O)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C
Standard InCHI:  InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1
Standard InCHIKey:  HMEYVGGHISAPJR-IAHYZSEUSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD6836

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 0.9353 NPC291305
High Similarity 0.9086 NPC295531
High Similarity 0.8857 NPC469973
High Similarity 0.8541 NPC39528
Intermediate Similarity 0.836 NPC96730
Intermediate Similarity 0.7917 NPC317727
Intermediate Similarity 0.7836 NPC476444
Intermediate Similarity 0.7558 NPC297322
Intermediate Similarity 0.7557 NPC68967
Intermediate Similarity 0.7245 NPC196231
Intermediate Similarity 0.7079 NPC313274
Intermediate Similarity 0.703 NPC42286
Intermediate Similarity 0.701 NPC286135
Remote Similarity 0.698 NPC293624
Remote Similarity 0.6961 NPC476662
Remote Similarity 0.6961 NPC316164
Remote Similarity 0.6959 NPC73555
Remote Similarity 0.6942 NPC314941
Remote Similarity 0.6936 NPC58685
Remote Similarity 0.6923 NPC315889
Remote Similarity 0.6919 NPC162694
Remote Similarity 0.6912 NPC476661
Remote Similarity 0.6907 NPC170302
Remote Similarity 0.6907 NPC475564
Remote Similarity 0.6907 NPC475409
Remote Similarity 0.6895 NPC314693
Remote Similarity 0.6891 NPC256935
Remote Similarity 0.6884 NPC209865
Remote Similarity 0.6882 NPC231774
Remote Similarity 0.6882 NPC3224
Remote Similarity 0.6882 NPC1991
Remote Similarity 0.6878 NPC151470
Remote Similarity 0.6878 NPC201055
Remote Similarity 0.6878 NPC64576
Remote Similarity 0.6878 NPC254045
Remote Similarity 0.6875 NPC314596
Remote Similarity 0.6866 NPC94499
Remote Similarity 0.686 NPC278928
Remote Similarity 0.6851 NPC29932
Remote Similarity 0.685 NPC453583
Remote Similarity 0.685 NPC475336
Remote Similarity 0.685 NPC473300
Remote Similarity 0.6848 NPC280753
Remote Similarity 0.6848 NPC44378
Remote Similarity 0.6845 NPC97086
Remote Similarity 0.6842 NPC101207
Remote Similarity 0.6842 NPC471530
Remote Similarity 0.684 NPC315253
Remote Similarity 0.6836 NPC305060
Remote Similarity 0.6834 NPC329790
Remote Similarity 0.6827 NPC314946
Remote Similarity 0.6827 NPC80472
Remote Similarity 0.6825 NPC15506
Remote Similarity 0.6816 NPC33372
Remote Similarity 0.6816 NPC67246
Remote Similarity 0.6804 NPC473546
Remote Similarity 0.6802 NPC298339
Remote Similarity 0.6793 NPC94781
Remote Similarity 0.6791 NPC316368
Remote Similarity 0.6791 NPC476443
Remote Similarity 0.6791 NPC284236
Remote Similarity 0.6791 NPC133817
Remote Similarity 0.6784 NPC306765
Remote Similarity 0.678 NPC272268
Remote Similarity 0.6778 NPC477275
Remote Similarity 0.6776 NPC285122
Remote Similarity 0.6776 NPC136878
Remote Similarity 0.6771 NPC328494
Remote Similarity 0.6766 NPC317882
Remote Similarity 0.6766 NPC471754
Remote Similarity 0.6765 NPC310540
Remote Similarity 0.6765 NPC24228
Remote Similarity 0.6765 NPC66909
Remote Similarity 0.6763 NPC67346
Remote Similarity 0.6763 NPC232533
Remote Similarity 0.6763 NPC146647
Remote Similarity 0.6763 NPC34414
Remote Similarity 0.6763 NPC243483
Remote Similarity 0.6755 NPC314257
Remote Similarity 0.6751 NPC99723
Remote Similarity 0.6749 NPC289223
Remote Similarity 0.6744 NPC180210
Remote Similarity 0.6744 NPC478046
Remote Similarity 0.6744 NPC314914
Remote Similarity 0.6744 NPC321226
Remote Similarity 0.6744 NPC478047
Remote Similarity 0.6744 NPC328856
Remote Similarity 0.6743 NPC242358
Remote Similarity 0.6743 NPC246693
Remote Similarity 0.6743 NPC110609
Remote Similarity 0.6742 NPC470847
Remote Similarity 0.6742 NPC245923
Remote Similarity 0.6736 NPC329647
Remote Similarity 0.6736 NPC470735
Remote Similarity 0.6734 NPC288854
Remote Similarity 0.6732 NPC83019
Remote Similarity 0.6724 NPC55949
Remote Similarity 0.6723 NPC283088
Remote Similarity 0.6721 NPC170055
Remote Similarity 0.6721 NPC471683
Remote Similarity 0.6717 NPC477816
Remote Similarity 0.6716 NPC191193
Remote Similarity 0.6716 NPC215892
Remote Similarity 0.6716 NPC33256
Remote Similarity 0.6716 NPC321072
Remote Similarity 0.6716 NPC242662
Remote Similarity 0.6713 NPC313582
Remote Similarity 0.6705 NPC171968
Remote Similarity 0.6705 NPC115458
Remote Similarity 0.6704 NPC251439
Remote Similarity 0.6704 NPC230811
Remote Similarity 0.6703 NPC199936
Remote Similarity 0.6703 NPC143898
Remote Similarity 0.6703 NPC471682
Remote Similarity 0.6702 NPC328649
Remote Similarity 0.6698 NPC478048
Remote Similarity 0.6697 NPC5674
Remote Similarity 0.6686 NPC205992
Remote Similarity 0.6686 NPC244699
Remote Similarity 0.6685 NPC322526
Remote Similarity 0.6685 NPC471201
Remote Similarity 0.6685 NPC474813
Remote Similarity 0.6684 NPC205918
Remote Similarity 0.6683 NPC43069
Remote Similarity 0.6683 NPC324251
Remote Similarity 0.6683 NPC181964
Remote Similarity 0.6683 NPC473400
Remote Similarity 0.6683 NPC140577
Remote Similarity 0.6683 NPC206211
Remote Similarity 0.6683 NPC306001
Remote Similarity 0.6683 NPC204580
Remote Similarity 0.6683 NPC471629
Remote Similarity 0.6683 NPC208553
Remote Similarity 0.6683 NPC244191
Remote Similarity 0.6683 NPC471606
Remote Similarity 0.6683 NPC275170
Remote Similarity 0.6683 NPC132751
Remote Similarity 0.6667 NPC287604
Remote Similarity 0.6667 NPC161964
Remote Similarity 0.6667 NPC472262
Remote Similarity 0.6667 NPC50924
Remote Similarity 0.6667 NPC478219
Remote Similarity 0.6667 NPC475768
Remote Similarity 0.6667 NPC84568
Remote Similarity 0.6667 NPC300684
Remote Similarity 0.6667 NPC79627
Remote Similarity 0.6667 NPC48130
Remote Similarity 0.6667 NPC477115
Remote Similarity 0.6667 NPC471456
Remote Similarity 0.6667 NPC218866
Remote Similarity 0.6651 NPC170101
Remote Similarity 0.665 NPC35680
Remote Similarity 0.665 NPC473490
Remote Similarity 0.665 NPC226708
Remote Similarity 0.665 NPC473558
Remote Similarity 0.6649 NPC163924
Remote Similarity 0.6649 NPC12890
Remote Similarity 0.6649 NPC54661
Remote Similarity 0.6649 NPC61004
Remote Similarity 0.6649 NPC478220
Remote Similarity 0.6648 NPC238108
Remote Similarity 0.6648 NPC17843
Remote Similarity 0.6648 NPC257644
Remote Similarity 0.6648 NPC147418
Remote Similarity 0.6648 NPC16188
Remote Similarity 0.6635 NPC79130
Remote Similarity 0.6632 NPC478223
Remote Similarity 0.6631 NPC315520
Remote Similarity 0.6631 NPC48949
Remote Similarity 0.663 NPC225243
Remote Similarity 0.6629 NPC473055
Remote Similarity 0.6629 NPC249272
Remote Similarity 0.6629 NPC473052
Remote Similarity 0.6628 NPC103540
Remote Similarity 0.6622 NPC314987
Remote Similarity 0.662 NPC124086
Remote Similarity 0.6618 NPC207239
Remote Similarity 0.6617 NPC18306
Remote Similarity 0.6613 NPC470479
Remote Similarity 0.6613 NPC112816
Remote Similarity 0.6611 NPC416
Remote Similarity 0.6611 NPC61398
Remote Similarity 0.6611 NPC13715
Remote Similarity 0.661 NPC53896
Remote Similarity 0.661 NPC4170
Remote Similarity 0.6609 NPC48248
Remote Similarity 0.6609 NPC282923
Remote Similarity 0.6609 NPC237225
Remote Similarity 0.6609 NPC767
Remote Similarity 0.6609 NPC247250
Remote Similarity 0.6607 NPC211215
Remote Similarity 0.6602 NPC281629
Remote Similarity 0.6602 NPC279665
Remote Similarity 0.6602 NPC36607
Remote Similarity 0.6601 NPC70340
Remote Similarity 0.6599 NPC470580
Remote Similarity 0.6598 NPC476931
Remote Similarity 0.6597 NPC29552
Remote Similarity 0.6595 NPC120536
Remote Similarity 0.6592 NPC7464

Drug Structure

External Identifiers

TTD   DAP000884
DrugBank   DB01301
ChEMBL   CHEMBL1237046
IUPHAR/BPS  
PharmaGKB   PA164779049
KEGG Drug   D02282
PubChem CID  
ChEBI   63334
CAS Number  751-97-3

Drug Properties

Molecular Weight  527.23
ALogP  -4.4571
MLogP  3.22
XLogP  1.133
HDA  10
HBD  6
Rotatable Bonds  13
TPSA  174.36
RO5 Violation  1