NPASS drugs

Drug Information

Drug ID:	NPD1933
Drug Name:
Molecular Formula:	C16H14O5
Canonical SMILES:	COc1ccccc1OC1(C)OC(=O)c2c(O1)cccc2
Standard InCHI:	InChI=1S/C16H14O5/c1-16(20-14-10-6-5-9-13(14)18-2)19-12-8-4-3-7-11(12)15(17)21-16/h3-10H,1-2H3
Standard InCHIKey:	PSVDIHULUCLEJE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1933

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	249
0.1-0.2	1283
0.2-0.3	3139
0.3-0.4	7145
0.4-0.5	5637
0.5-0.6	2856
0.6-0.7	6054
0.7-0.8	4417
0.8-0.85	107
0.85-0.9	3
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	0.874	NPC230951
High Similarity	0.8504	NPC45104
High Similarity	0.8504	NPC217423
Intermediate Similarity	0.8492	NPC188907
Intermediate Similarity	0.8485	NPC4164
Intermediate Similarity	0.8478	NPC77955
Intermediate Similarity	0.8397	NPC311219
Intermediate Similarity	0.8392	NPC293201
Intermediate Similarity	0.8372	NPC35744
Intermediate Similarity	0.8372	NPC54243
Intermediate Similarity	0.837	NPC238309
Intermediate Similarity	0.8358	NPC264428
Intermediate Similarity	0.8356	NPC474648
Intermediate Similarity	0.8321	NPC314329
Intermediate Similarity	0.8311	NPC68882
Intermediate Similarity	0.831	NPC245219
Intermediate Similarity	0.831	NPC31081
Intermediate Similarity	0.8295	NPC32298
Intermediate Similarity	0.8288	NPC183236
Intermediate Similarity	0.8273	NPC66705
Intermediate Similarity	0.8264	NPC113089
Intermediate Similarity	0.8261	NPC287533
Intermediate Similarity	0.8255	NPC279930
Intermediate Similarity	0.8255	NPC244371
Intermediate Similarity	0.8252	NPC214919
Intermediate Similarity	0.8252	NPC124467
Intermediate Similarity	0.8222	NPC41721
Intermediate Similarity	0.8219	NPC302989
Intermediate Similarity	0.8219	NPC470511
Intermediate Similarity	0.8209	NPC2771
Intermediate Similarity	0.8207	NPC471590
Intermediate Similarity	0.8207	NPC296575
Intermediate Similarity	0.8207	NPC136278
Intermediate Similarity	0.82	NPC284353
Intermediate Similarity	0.8194	NPC9966
Intermediate Similarity	0.8194	NPC70853
Intermediate Similarity	0.8188	NPC292460
Intermediate Similarity	0.8175	NPC228184
Intermediate Similarity	0.817	NPC217950
Intermediate Similarity	0.8163	NPC111785
Intermediate Similarity	0.8163	NPC22137
Intermediate Similarity	0.8163	NPC10304
Intermediate Similarity	0.8163	NPC63256
Intermediate Similarity	0.8151	NPC231013
Intermediate Similarity	0.8151	NPC209278
Intermediate Similarity	0.8146	NPC472453
Intermediate Similarity	0.8146	NPC155063
Intermediate Similarity	0.8146	NPC301897
Intermediate Similarity	0.8143	NPC125269
Intermediate Similarity	0.8138	NPC23955
Intermediate Similarity	0.8134	NPC193805
Intermediate Similarity	0.8133	NPC186507
Intermediate Similarity	0.8125	NPC29536
Intermediate Similarity	0.8121	NPC474663
Intermediate Similarity	0.8121	NPC474170
Intermediate Similarity	0.8121	NPC198615
Intermediate Similarity	0.8121	NPC472535
Intermediate Similarity	0.8121	NPC474388
Intermediate Similarity	0.8117	NPC414831
Intermediate Similarity	0.8112	NPC136095
Intermediate Similarity	0.8108	NPC285527
Intermediate Similarity	0.8108	NPC106334
Intermediate Similarity	0.8099	NPC103001
Intermediate Similarity	0.8099	NPC44573
Intermediate Similarity	0.8095	NPC205522
Intermediate Similarity	0.8095	NPC46941
Intermediate Similarity	0.8095	NPC299923
Intermediate Similarity	0.8092	NPC258644
Intermediate Similarity	0.8092	NPC310206
Intermediate Similarity	0.8088	NPC298884
Intermediate Similarity	0.8082	NPC224687
Intermediate Similarity	0.8079	NPC471746
Intermediate Similarity	0.8058	NPC284424
Intermediate Similarity	0.8058	NPC278556
Intermediate Similarity	0.8054	NPC164527
Intermediate Similarity	0.8054	NPC213382
Intermediate Similarity	0.8054	NPC29056
Intermediate Similarity	0.8054	NPC177839
Intermediate Similarity	0.8054	NPC131874
Intermediate Similarity	0.8052	NPC71780
Intermediate Similarity	0.8052	NPC34376
Intermediate Similarity	0.8043	NPC12694
Intermediate Similarity	0.8041	NPC476342
Intermediate Similarity	0.8039	NPC113055
Intermediate Similarity	0.803	NPC233282
Intermediate Similarity	0.803	NPC470092
Intermediate Similarity	0.8029	NPC125887
Intermediate Similarity	0.8027	NPC40818
Intermediate Similarity	0.8027	NPC310259
Intermediate Similarity	0.8027	NPC106461
Intermediate Similarity	0.8027	NPC215932
Intermediate Similarity	0.8027	NPC110639
Intermediate Similarity	0.8027	NPC14958
Intermediate Similarity	0.8026	NPC474983
Intermediate Similarity	0.8025	NPC116745
Intermediate Similarity	0.8014	NPC59551
Intermediate Similarity	0.8013	NPC260604
Intermediate Similarity	0.8013	NPC279281
Intermediate Similarity	0.8013	NPC230439
Intermediate Similarity	0.8013	NPC299761
Intermediate Similarity	0.8013	NPC299435
Intermediate Similarity	0.8013	NPC92153
Intermediate Similarity	0.8	NPC31363
Intermediate Similarity	0.8	NPC185607
Intermediate Similarity	0.8	NPC101294
Intermediate Similarity	0.8	NPC473655
Intermediate Similarity	0.8	NPC134905
Intermediate Similarity	0.8	NPC107846
Intermediate Similarity	0.8	NPC478199
Intermediate Similarity	0.8	NPC36130
Intermediate Similarity	0.7987	NPC269906
Intermediate Similarity	0.7987	NPC294502
Intermediate Similarity	0.7987	NPC238366
Intermediate Similarity	0.7987	NPC200221
Intermediate Similarity	0.7974	NPC43638
Intermediate Similarity	0.7974	NPC108456
Intermediate Similarity	0.7973	NPC92054
Intermediate Similarity	0.7973	NPC12200
Intermediate Similarity	0.7973	NPC117463
Intermediate Similarity	0.7973	NPC4958
Intermediate Similarity	0.7973	NPC140722
Intermediate Similarity	0.7973	NPC85233
Intermediate Similarity	0.7972	NPC233780
Intermediate Similarity	0.7971	NPC473019
Intermediate Similarity	0.7962	NPC475214
Intermediate Similarity	0.7961	NPC241774
Intermediate Similarity	0.7961	NPC34725
Intermediate Similarity	0.7961	NPC276059
Intermediate Similarity	0.7961	NPC122623
Intermediate Similarity	0.7958	NPC99854
Intermediate Similarity	0.7958	NPC160425
Intermediate Similarity	0.7955	NPC201284
Intermediate Similarity	0.7947	NPC257648
Intermediate Similarity	0.7947	NPC137813
Intermediate Similarity	0.7947	NPC199773
Intermediate Similarity	0.7947	NPC215811
Intermediate Similarity	0.7947	NPC40033
Intermediate Similarity	0.7947	NPC477231
Intermediate Similarity	0.7947	NPC153008
Intermediate Similarity	0.7947	NPC148497
Intermediate Similarity	0.7947	NPC295646
Intermediate Similarity	0.7945	NPC471028
Intermediate Similarity	0.7943	NPC292998
Intermediate Similarity	0.7935	NPC94155
Intermediate Similarity	0.7935	NPC182045
Intermediate Similarity	0.7933	NPC189270
Intermediate Similarity	0.7933	NPC225129
Intermediate Similarity	0.7933	NPC5840
Intermediate Similarity	0.7933	NPC29231
Intermediate Similarity	0.7931	NPC65833
Intermediate Similarity	0.7926	NPC93730
Intermediate Similarity	0.7925	NPC43434
Intermediate Similarity	0.7925	NPC472129
Intermediate Similarity	0.7922	NPC257914
Intermediate Similarity	0.7922	NPC43761
Intermediate Similarity	0.7922	NPC238405
Intermediate Similarity	0.7922	NPC104459
Intermediate Similarity	0.7919	NPC261548
Intermediate Similarity	0.7919	NPC55327
Intermediate Similarity	0.7919	NPC195202
Intermediate Similarity	0.7917	NPC223336
Intermediate Similarity	0.7917	NPC188947
Intermediate Similarity	0.7917	NPC280284
Intermediate Similarity	0.7917	NPC99333
Intermediate Similarity	0.7911	NPC298847
Intermediate Similarity	0.7908	NPC257277
Intermediate Similarity	0.7908	NPC127406
Intermediate Similarity	0.7907	NPC53953
Intermediate Similarity	0.7905	NPC153620
Intermediate Similarity	0.7905	NPC283002
Intermediate Similarity	0.7905	NPC24257
Intermediate Similarity	0.7905	NPC302408
Intermediate Similarity	0.7905	NPC88345
Intermediate Similarity	0.7902	NPC254741
Intermediate Similarity	0.7898	NPC88243
Intermediate Similarity	0.7895	NPC475895
Intermediate Similarity	0.7895	NPC478213
Intermediate Similarity	0.7895	NPC469550
Intermediate Similarity	0.7895	NPC185103
Intermediate Similarity	0.7895	NPC327032
Intermediate Similarity	0.7895	NPC191046
Intermediate Similarity	0.7895	NPC472915
Intermediate Similarity	0.7895	NPC471981
Intermediate Similarity	0.7895	NPC194095
Intermediate Similarity	0.7895	NPC298802
Intermediate Similarity	0.7891	NPC229787
Intermediate Similarity	0.7885	NPC302741
Intermediate Similarity	0.7885	NPC22324
Intermediate Similarity	0.7885	NPC125991
Intermediate Similarity	0.7881	NPC308451
Intermediate Similarity	0.7881	NPC117579
Intermediate Similarity	0.7881	NPC149614
Intermediate Similarity	0.7879	NPC94637
Intermediate Similarity	0.7877	NPC24075
Intermediate Similarity	0.7871	NPC477164
Intermediate Similarity	0.7871	NPC110349
Intermediate Similarity	0.7871	NPC78944
Intermediate Similarity	0.7871	NPC131557
Intermediate Similarity	0.7871	NPC130955
Intermediate Similarity	0.7868	NPC470162

Drug Structure

NPD1933 OpenBabel08211701392D 21 23 0 0 1 0 0 0 0 0999 V2000 -0.2588 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 -0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 -2.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -1.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 -0.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -2.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -0.3912 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 1 16 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009418
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	286.08
ALogP	0.6794
MLogP	2.67
XLogP	4.891
HDA	2
HBD	0
Rotatable Bonds	5
TPSA	53.99
RO5 Violation	0