NPASS drugs

Drug Information

Drug ID:	NPD6921
Drug Name:
Molecular Formula:	C27H43NO8
Canonical SMILES:	C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)CCN(C)C)O
Standard InCHI:	InChI=1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3/t17-,20-,21-,22-,24-,25-,26+,27-/m0/s1
Standard InCHIKey:	RSOZZQTUMVBTMR-XGUNBQNXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6921

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.

Range	Similarity Score Range
0-0.1	82
0.1-0.2	757
0.2-0.3	2832
0.3-0.4	6488
0.4-0.5	11046
0.5-0.6	5919
0.6-0.7	3343
0.7-0.8	421
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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	0.8919	NPC208461
High Similarity	0.8919	NPC289702
Intermediate Similarity	0.7928	NPC217329
Intermediate Similarity	0.7815	NPC100908
Intermediate Similarity	0.7805	NPC251310
Intermediate Similarity	0.7787	NPC213084
Intermediate Similarity	0.7787	NPC190185
Intermediate Similarity	0.7778	NPC105926
Intermediate Similarity	0.7778	NPC18945
Intermediate Similarity	0.7778	NPC265557
Intermediate Similarity	0.7778	NPC91693
Intermediate Similarity	0.7769	NPC94509
Intermediate Similarity	0.7769	NPC198539
Intermediate Similarity	0.7769	NPC208998
Intermediate Similarity	0.7769	NPC7921
Intermediate Similarity	0.776	NPC470779
Intermediate Similarity	0.775	NPC157476
Intermediate Similarity	0.7724	NPC97908
Intermediate Similarity	0.7724	NPC287343
Intermediate Similarity	0.7724	NPC473590
Intermediate Similarity	0.7724	NPC470778
Intermediate Similarity	0.7724	NPC146432
Intermediate Similarity	0.7724	NPC474654
Intermediate Similarity	0.7724	NPC176513
Intermediate Similarity	0.7724	NPC470854
Intermediate Similarity	0.7724	NPC470775
Intermediate Similarity	0.7724	NPC122033
Intermediate Similarity	0.7717	NPC476729
Intermediate Similarity	0.7705	NPC299849
Intermediate Similarity	0.7698	NPC312833
Intermediate Similarity	0.7642	NPC89929
Intermediate Similarity	0.7638	NPC67251
Intermediate Similarity	0.7603	NPC94650
Intermediate Similarity	0.7603	NPC146945
Intermediate Similarity	0.7603	NPC171888
Intermediate Similarity	0.76	NPC469488
Intermediate Similarity	0.7597	NPC470780
Intermediate Similarity	0.7578	NPC24651
Intermediate Similarity	0.7563	NPC166993
Intermediate Similarity	0.7541	NPC90769
Intermediate Similarity	0.754	NPC112038
Intermediate Similarity	0.752	NPC188667
Intermediate Similarity	0.752	NPC470776
Intermediate Similarity	0.752	NPC17772
Intermediate Similarity	0.752	NPC204552
Intermediate Similarity	0.7519	NPC181999
Intermediate Similarity	0.75	NPC16081
Intermediate Similarity	0.75	NPC251236
Intermediate Similarity	0.75	NPC179626
Intermediate Similarity	0.75	NPC96312
Intermediate Similarity	0.75	NPC273155
Intermediate Similarity	0.75	NPC328374
Intermediate Similarity	0.75	NPC173686
Intermediate Similarity	0.75	NPC40632
Intermediate Similarity	0.75	NPC477655
Intermediate Similarity	0.75	NPC474734
Intermediate Similarity	0.75	NPC477656
Intermediate Similarity	0.748	NPC477046
Intermediate Similarity	0.748	NPC477126
Intermediate Similarity	0.748	NPC49451
Intermediate Similarity	0.748	NPC102822
Intermediate Similarity	0.7479	NPC200957
Intermediate Similarity	0.7479	NPC138908
Intermediate Similarity	0.7479	NPC28791
Intermediate Similarity	0.7479	NPC295366
Intermediate Similarity	0.746	NPC470777
Intermediate Similarity	0.7458	NPC99510
Intermediate Similarity	0.7458	NPC72842
Intermediate Similarity	0.7458	NPC61442
Intermediate Similarity	0.7442	NPC470922
Intermediate Similarity	0.7436	NPC111292
Intermediate Similarity	0.7419	NPC323821
Intermediate Similarity	0.7419	NPC143268
Intermediate Similarity	0.7419	NPC268238
Intermediate Similarity	0.7419	NPC45218
Intermediate Similarity	0.7419	NPC473798
Intermediate Similarity	0.7417	NPC251824
Intermediate Similarity	0.7417	NPC86852
Intermediate Similarity	0.7414	NPC474724
Intermediate Similarity	0.7402	NPC472004
Intermediate Similarity	0.7395	NPC301787
Intermediate Similarity	0.7385	NPC477745
Intermediate Similarity	0.7381	NPC297179
Intermediate Similarity	0.7377	NPC474786
Intermediate Similarity	0.7377	NPC85391
Intermediate Similarity	0.7377	NPC137104
Intermediate Similarity	0.7377	NPC320383
Intermediate Similarity	0.736	NPC207217
Intermediate Similarity	0.7355	NPC231278
Intermediate Similarity	0.7355	NPC293850
Intermediate Similarity	0.7355	NPC218123
Intermediate Similarity	0.7355	NPC112895
Intermediate Similarity	0.7355	NPC37628
Intermediate Similarity	0.7348	NPC231529
Intermediate Similarity	0.7339	NPC471252
Intermediate Similarity	0.7333	NPC222833
Intermediate Similarity	0.7328	NPC470882
Intermediate Similarity	0.7328	NPC476008
Intermediate Similarity	0.7323	NPC473636
Intermediate Similarity	0.7323	NPC470186
Intermediate Similarity	0.7323	NPC475775
Intermediate Similarity	0.7323	NPC476529
Intermediate Similarity	0.7323	NPC473839
Intermediate Similarity	0.7323	NPC211093
Intermediate Similarity	0.7323	NPC77689
Intermediate Similarity	0.7321	NPC59682
Intermediate Similarity	0.7311	NPC122811
Intermediate Similarity	0.7311	NPC277074
Intermediate Similarity	0.7311	NPC209298
Intermediate Similarity	0.7308	NPC473255
Intermediate Similarity	0.7302	NPC134430
Intermediate Similarity	0.7302	NPC58662
Intermediate Similarity	0.7302	NPC475809
Intermediate Similarity	0.7295	NPC274827
Intermediate Similarity	0.7295	NPC131903
Intermediate Similarity	0.7295	NPC42662
Intermediate Similarity	0.7295	NPC27814
Intermediate Similarity	0.7281	NPC199543
Intermediate Similarity	0.728	NPC117712
Intermediate Similarity	0.7273	NPC201908
Intermediate Similarity	0.7273	NPC476859
Intermediate Similarity	0.7273	NPC78966
Intermediate Similarity	0.7273	NPC176949
Intermediate Similarity	0.7273	NPC112780
Intermediate Similarity	0.7273	NPC284732
Intermediate Similarity	0.7266	NPC329008
Intermediate Similarity	0.7266	NPC109607
Intermediate Similarity	0.7266	NPC476961
Intermediate Similarity	0.7266	NPC107338
Intermediate Similarity	0.7266	NPC251226
Intermediate Similarity	0.7266	NPC317635
Intermediate Similarity	0.7265	NPC477653
Intermediate Similarity	0.7258	NPC476964
Intermediate Similarity	0.7258	NPC40608
Intermediate Similarity	0.7258	NPC473397
Intermediate Similarity	0.7258	NPC474516
Intermediate Similarity	0.7258	NPC472002
Intermediate Similarity	0.7258	NPC269530
Intermediate Similarity	0.7258	NPC474927
Intermediate Similarity	0.7252	NPC293112
Intermediate Similarity	0.7252	NPC473635
Intermediate Similarity	0.725	NPC65523
Intermediate Similarity	0.725	NPC47281
Intermediate Similarity	0.725	NPC475036
Intermediate Similarity	0.725	NPC283850
Intermediate Similarity	0.7244	NPC240509
Intermediate Similarity	0.7231	NPC472399
Intermediate Similarity	0.7231	NPC473802
Intermediate Similarity	0.7231	NPC11895
Intermediate Similarity	0.7227	NPC164551
Intermediate Similarity	0.7227	NPC471254
Intermediate Similarity	0.7227	NPC170615
Intermediate Similarity	0.7227	NPC275990
Intermediate Similarity	0.7222	NPC235539
Intermediate Similarity	0.7222	NPC474046
Intermediate Similarity	0.7222	NPC470628
Intermediate Similarity	0.7222	NPC134869
Intermediate Similarity	0.7222	NPC259306
Intermediate Similarity	0.7222	NPC152199
Intermediate Similarity	0.7218	NPC476851
Intermediate Similarity	0.7218	NPC476854
Intermediate Similarity	0.7213	NPC469984
Intermediate Similarity	0.7213	NPC471094
Intermediate Similarity	0.7213	NPC473410
Intermediate Similarity	0.7213	NPC63841
Intermediate Similarity	0.7209	NPC159456
Intermediate Similarity	0.7209	NPC275675
Intermediate Similarity	0.7209	NPC4021
Intermediate Similarity	0.7206	NPC262813
Intermediate Similarity	0.7203	NPC293890
Intermediate Similarity	0.72	NPC311592
Intermediate Similarity	0.72	NPC75167
Intermediate Similarity	0.72	NPC477266
Intermediate Similarity	0.72	NPC471204
Intermediate Similarity	0.7197	NPC473265
Intermediate Similarity	0.7193	NPC216137
Intermediate Similarity	0.719	NPC284365
Intermediate Similarity	0.719	NPC50535
Intermediate Similarity	0.719	NPC123726
Intermediate Similarity	0.7185	NPC168879
Intermediate Similarity	0.7179	NPC474395
Intermediate Similarity	0.7177	NPC213320
Intermediate Similarity	0.7177	NPC469655
Intermediate Similarity	0.7177	NPC29505
Intermediate Similarity	0.7177	NPC469656
Intermediate Similarity	0.7177	NPC474846
Intermediate Similarity	0.7176	NPC473709
Intermediate Similarity	0.7176	NPC81736
Intermediate Similarity	0.7176	NPC172154
Intermediate Similarity	0.7176	NPC473919
Intermediate Similarity	0.7168	NPC477440
Intermediate Similarity	0.7168	NPC477443
Intermediate Similarity	0.7167	NPC225238
Intermediate Similarity	0.7165	NPC476713
Intermediate Similarity	0.7165	NPC296822
Intermediate Similarity	0.7165	NPC55296
Intermediate Similarity	0.7165	NPC473304
Intermediate Similarity	0.7165	NPC27999
Intermediate Similarity	0.7165	NPC469684
Intermediate Similarity	0.7165	NPC476712

Drug Structure

NPD6921 OpenBabel08211710072D 38 40 0 0 1 0 0 0 0 0999 V2000 2.0398 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 1.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7592 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -0.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 2.9268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 0.4878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5347 1.4634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6898 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3796 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 0.4878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6898 1.9512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8449 0.4878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8449 1.4634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9143 1.4634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 3.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 1.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 4.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 28 1 0 0 0 0 9 28 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 29 2 0 0 0 0 16 34 1 0 0 0 0 17 25 1 6 0 0 0 17 30 1 0 0 0 0 18 27 1 0 0 0 0 18 31 2 0 0 0 0 19 32 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 1 0 0 0 21 23 1 0 0 0 0 21 25 1 1 0 0 0 22 26 1 1 0 0 0 22 34 1 0 0 0 0 24 5 1 1 0 0 0 24 36 1 0 0 0 0 25 27 1 6 0 0 0 26 27 1 1 0 0 0 26 36 1 0 0 0 0 27 33 1 6 0 0 0 30 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001385
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	444028
ChEBI
CAS Number

Drug Properties

Molecular Weight	509.30
ALogP	0.1987
MLogP	3.44
XLogP	1.853
HDA	9
HBD	2
Rotatable Bonds	18
TPSA	122.6
RO5 Violation	0