NPASS drugs

Drug Information

Drug ID:	NPD5345
Drug Name:
Molecular Formula:	C22H34O7
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)O)O
Standard InCHI:	InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
Standard InCHIKey:	OHCQJHSOBUTRHG-KGGHGJDLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5345

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	172
0.1-0.2	1115
0.2-0.3	3162
0.3-0.4	4960
0.4-0.5	9244
0.5-0.6	6065
0.6-0.7	4100
0.7-0.8	1959
0.8-0.85	109
0.85-0.9	2
0.9-0.95	0
0.95-1	2

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	NPC289702
High Similarity	1.0	NPC208461
High Similarity	0.8889	NPC217329
High Similarity	0.8519	NPC100908
Intermediate Similarity	0.8482	NPC251310
Intermediate Similarity	0.8468	NPC213084
Intermediate Similarity	0.8468	NPC190185
Intermediate Similarity	0.8455	NPC7921
Intermediate Similarity	0.8455	NPC94509
Intermediate Similarity	0.8455	NPC198539
Intermediate Similarity	0.8455	NPC208998
Intermediate Similarity	0.844	NPC94650
Intermediate Similarity	0.844	NPC146945
Intermediate Similarity	0.844	NPC157476
Intermediate Similarity	0.844	NPC171888
Intermediate Similarity	0.8435	NPC105926
Intermediate Similarity	0.8435	NPC18945
Intermediate Similarity	0.8435	NPC265557
Intermediate Similarity	0.8435	NPC91693
Intermediate Similarity	0.8421	NPC470779
Intermediate Similarity	0.8393	NPC146432
Intermediate Similarity	0.8393	NPC122033
Intermediate Similarity	0.8393	NPC470854
Intermediate Similarity	0.8393	NPC474654
Intermediate Similarity	0.8393	NPC287343
Intermediate Similarity	0.8393	NPC470775
Intermediate Similarity	0.8393	NPC470778
Intermediate Similarity	0.8393	NPC176513
Intermediate Similarity	0.8393	NPC473590
Intermediate Similarity	0.8393	NPC97908
Intermediate Similarity	0.8378	NPC299849
Intermediate Similarity	0.8365	NPC477656
Intermediate Similarity	0.8365	NPC477655
Intermediate Similarity	0.8362	NPC476729
Intermediate Similarity	0.8348	NPC312833
Intermediate Similarity	0.8304	NPC89929
Intermediate Similarity	0.8304	NPC179626
Intermediate Similarity	0.8302	NPC72842
Intermediate Similarity	0.8302	NPC99510
Intermediate Similarity	0.8276	NPC67251
Intermediate Similarity	0.8269	NPC474724
Intermediate Similarity	0.8246	NPC469488
Intermediate Similarity	0.8241	NPC166993
Intermediate Similarity	0.822	NPC470780
Intermediate Similarity	0.8205	NPC24651
Intermediate Similarity	0.82	NPC59682
Intermediate Similarity	0.8198	NPC90769
Intermediate Similarity	0.8174	NPC112038
Intermediate Similarity	0.8165	NPC273155
Intermediate Similarity	0.8165	NPC231278
Intermediate Similarity	0.8165	NPC112895
Intermediate Similarity	0.8165	NPC218123
Intermediate Similarity	0.8158	NPC17772
Intermediate Similarity	0.8158	NPC204552
Intermediate Similarity	0.8158	NPC470776
Intermediate Similarity	0.8158	NPC188667
Intermediate Similarity	0.8148	NPC28791
Intermediate Similarity	0.8148	NPC295366
Intermediate Similarity	0.8148	NPC200957
Intermediate Similarity	0.8148	NPC138908
Intermediate Similarity	0.8142	NPC173686
Intermediate Similarity	0.8142	NPC251236
Intermediate Similarity	0.8142	NPC96312
Intermediate Similarity	0.8142	NPC207217
Intermediate Similarity	0.8142	NPC474734
Intermediate Similarity	0.8142	NPC16081
Intermediate Similarity	0.8142	NPC40632
Intermediate Similarity	0.8142	NPC328374
Intermediate Similarity	0.8137	NPC199543
Intermediate Similarity	0.8136	NPC181999
Intermediate Similarity	0.8131	NPC277074
Intermediate Similarity	0.8131	NPC61442
Intermediate Similarity	0.8131	NPC209298
Intermediate Similarity	0.8125	NPC477126
Intermediate Similarity	0.8125	NPC49451
Intermediate Similarity	0.8113	NPC111292
Intermediate Similarity	0.8103	NPC477046
Intermediate Similarity	0.8103	NPC102822
Intermediate Similarity	0.8095	NPC477653
Intermediate Similarity	0.8091	NPC27814
Intermediate Similarity	0.8087	NPC470777
Intermediate Similarity	0.8073	NPC86852
Intermediate Similarity	0.8073	NPC251824
Intermediate Similarity	0.807	NPC58662
Intermediate Similarity	0.8056	NPC283850
Intermediate Similarity	0.8056	NPC301787
Intermediate Similarity	0.8053	NPC473798
Intermediate Similarity	0.8053	NPC323821
Intermediate Similarity	0.8053	NPC117712
Intermediate Similarity	0.8053	NPC143268
Intermediate Similarity	0.8053	NPC45218
Intermediate Similarity	0.8053	NPC268238
Intermediate Similarity	0.8051	NPC470922
Intermediate Similarity	0.8037	NPC170615
Intermediate Similarity	0.8037	NPC164551
Intermediate Similarity	0.8036	NPC476964
Intermediate Similarity	0.8036	NPC269530
Intermediate Similarity	0.8036	NPC472002
Intermediate Similarity	0.8036	NPC40608
Intermediate Similarity	0.8018	NPC85391
Intermediate Similarity	0.8018	NPC137104
Intermediate Similarity	0.8018	NPC320383
Intermediate Similarity	0.8018	NPC474786
Intermediate Similarity	0.8017	NPC472004
Intermediate Similarity	0.8017	NPC476961
Intermediate Similarity	0.8	NPC473410
Intermediate Similarity	0.8	NPC471094
Intermediate Similarity	0.8	NPC297179
Intermediate Similarity	0.8	NPC37628
Intermediate Similarity	0.8	NPC63841
Intermediate Similarity	0.8	NPC293850
Intermediate Similarity	0.8	NPC469984
Intermediate Similarity	0.8	NPC240509
Intermediate Similarity	0.7983	NPC293112
Intermediate Similarity	0.7983	NPC477745
Intermediate Similarity	0.7982	NPC222833
Intermediate Similarity	0.7966	NPC11895
Intermediate Similarity	0.7965	NPC471252
Intermediate Similarity	0.7965	NPC477266
Intermediate Similarity	0.7963	NPC122811
Intermediate Similarity	0.7946	NPC469655
Intermediate Similarity	0.7946	NPC469656
Intermediate Similarity	0.7946	NPC474846
Intermediate Similarity	0.7946	NPC29505
Intermediate Similarity	0.7944	NPC308824
Intermediate Similarity	0.7944	NPC46848
Intermediate Similarity	0.7944	NPC242666
Intermediate Similarity	0.7934	NPC231529
Intermediate Similarity	0.7931	NPC475775
Intermediate Similarity	0.7931	NPC473839
Intermediate Similarity	0.7931	NPC470186
Intermediate Similarity	0.7931	NPC77689
Intermediate Similarity	0.7931	NPC473636
Intermediate Similarity	0.7931	NPC476529
Intermediate Similarity	0.7931	NPC211093
Intermediate Similarity	0.7928	NPC131903
Intermediate Similarity	0.7928	NPC42662
Intermediate Similarity	0.7928	NPC274827
Intermediate Similarity	0.7928	NPC141350
Intermediate Similarity	0.7925	NPC474793
Intermediate Similarity	0.7917	NPC470882
Intermediate Similarity	0.7917	NPC476008
Intermediate Similarity	0.7913	NPC469684
Intermediate Similarity	0.7913	NPC477116
Intermediate Similarity	0.7913	NPC134430
Intermediate Similarity	0.7913	NPC475809
Intermediate Similarity	0.7913	NPC27999
Intermediate Similarity	0.7909	NPC186054
Intermediate Similarity	0.7909	NPC201908
Intermediate Similarity	0.7909	NPC144854
Intermediate Similarity	0.7909	NPC471474
Intermediate Similarity	0.7909	NPC78966
Intermediate Similarity	0.7909	NPC176949
Intermediate Similarity	0.7909	NPC284732
Intermediate Similarity	0.7909	NPC112780
Intermediate Similarity	0.7909	NPC3316
Intermediate Similarity	0.7905	NPC469528
Intermediate Similarity	0.7905	NPC469369
Intermediate Similarity	0.7905	NPC256227
Intermediate Similarity	0.7899	NPC473255
Intermediate Similarity	0.7899	NPC81736
Intermediate Similarity	0.7899	NPC172154
Intermediate Similarity	0.789	NPC47281
Intermediate Similarity	0.789	NPC475036
Intermediate Similarity	0.789	NPC65523
Intermediate Similarity	0.7881	NPC170538
Intermediate Similarity	0.7876	NPC474516
Intermediate Similarity	0.7876	NPC474927
Intermediate Similarity	0.7876	NPC473397
Intermediate Similarity	0.787	NPC471254
Intermediate Similarity	0.787	NPC275990
Intermediate Similarity	0.7864	NPC198054
Intermediate Similarity	0.7864	NPC216137
Intermediate Similarity	0.7863	NPC317635
Intermediate Similarity	0.7863	NPC107338
Intermediate Similarity	0.7863	NPC268530
Intermediate Similarity	0.7863	NPC109607
Intermediate Similarity	0.7863	NPC329008
Intermediate Similarity	0.7863	NPC251226
Intermediate Similarity	0.7863	NPC154491
Intermediate Similarity	0.7857	NPC474567
Intermediate Similarity	0.7857	NPC471093
Intermediate Similarity	0.7851	NPC476859
Intermediate Similarity	0.785	NPC293890
Intermediate Similarity	0.785	NPC470388
Intermediate Similarity	0.7845	NPC284707
Intermediate Similarity	0.7843	NPC477443
Intermediate Similarity	0.7843	NPC477440
Intermediate Similarity	0.7838	NPC192813
Intermediate Similarity	0.7838	NPC277017
Intermediate Similarity	0.7838	NPC154608
Intermediate Similarity	0.7833	NPC473635
Intermediate Similarity	0.783	NPC473963
Intermediate Similarity	0.783	NPC474395
Intermediate Similarity	0.7826	NPC259306
Intermediate Similarity	0.7826	NPC270478
Intermediate Similarity	0.7826	NPC470628
Intermediate Similarity	0.7826	NPC471816
Intermediate Similarity	0.7826	NPC474046
Intermediate Similarity	0.7826	NPC235539

Drug Structure

NPD5345 OpenBabel08211706322D 32 34 0 0 1 0 0 0 0 0999 V2000 -2.0310 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3366 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 2.9143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 0.4857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5238 1.4571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6826 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3651 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 0.4857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6826 1.9429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8413 0.4857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8413 1.4571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3651 -0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 2.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -0.9714 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 0.8413 4.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 0.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 12 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 23 2 0 0 0 0 12 28 1 0 0 0 0 13 20 1 1 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 14 25 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 6 0 0 0 16 18 1 0 0 0 0 16 20 1 6 0 0 0 17 21 1 6 0 0 0 17 28 1 0 0 0 0 19 5 1 6 0 0 0 19 29 1 0 0 0 0 20 22 1 1 0 0 0 21 22 1 6 0 0 0 21 29 1 0 0 0 0 22 27 1 1 0 0 0 24 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003490; DNC000461
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	47936
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.23
ALogP	-0.4347
MLogP	3.11
XLogP	1.43
HDA	7
HBD	3
Rotatable Bonds	12
TPSA	113.29
RO5 Violation	0