NPASS drugs

Drug Information

Drug ID:	NPD6980
Drug Name:
Molecular Formula:	C28H26O9
Canonical SMILES:	COc1ccc(cc1)C(=O)/C(=C(/c1ccc2c(c1)OCO2)C(=O)[O-])/Cc1cc(OC)c(c(c1)OC)OC
Standard InCHI:	InChI=1S/C28H26O9/c1-32-19-8-5-17(6-9-19)26(29)20(11-16-12-23(33-2)27(35-4)24(13-16)34-3)25(28(30)31)18-7-10-21-22(14-18)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/p-1/b25-20-
Standard InCHIKey:	OFCTYBMKKTVKCR-QQTULTPQSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6980

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	292
0.1-0.2	1252
0.2-0.3	2342
0.3-0.4	6143
0.4-0.5	7119
0.5-0.6	2513
0.6-0.7	4369
0.7-0.8	6077
0.8-0.85	674
0.85-0.9	104
0.9-0.95	5
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	0.9172	NPC296575
High Similarity	0.9079	NPC125713
High Similarity	0.9041	NPC224687
High Similarity	0.9032	NPC477884
High Similarity	0.9	NPC68882
High Similarity	0.8973	NPC474158
High Similarity	0.8961	NPC209411
High Similarity	0.8961	NPC239890
High Similarity	0.894	NPC478213
High Similarity	0.894	NPC57211
High Similarity	0.8933	NPC104353
High Similarity	0.8874	NPC148497
High Similarity	0.8874	NPC153008
High Similarity	0.8874	NPC52623
High Similarity	0.8867	NPC234152
High Similarity	0.8851	NPC153620
High Similarity	0.8851	NPC24257
High Similarity	0.8839	NPC319749
High Similarity	0.8839	NPC258322
High Similarity	0.8839	NPC191352
High Similarity	0.8831	NPC325122
High Similarity	0.8819	NPC470962
High Similarity	0.8808	NPC220577
High Similarity	0.8808	NPC279061
High Similarity	0.8784	NPC213482
High Similarity	0.8782	NPC280778
High Similarity	0.8776	NPC475000
High Similarity	0.8766	NPC310206
High Similarity	0.8758	NPC284353
High Similarity	0.8758	NPC478238
High Similarity	0.8758	NPC234730
High Similarity	0.875	NPC35544
High Similarity	0.875	NPC308555
High Similarity	0.875	NPC144162
High Similarity	0.875	NPC104728
High Similarity	0.871	NPC113055
High Similarity	0.871	NPC474043
High Similarity	0.8707	NPC125134
High Similarity	0.8707	NPC474288
High Similarity	0.8707	NPC137920
High Similarity	0.8707	NPC86455
High Similarity	0.8707	NPC185607
High Similarity	0.8701	NPC301897
High Similarity	0.8701	NPC155063
High Similarity	0.8701	NPC477380
High Similarity	0.8696	NPC477881
High Similarity	0.8693	NPC279930
High Similarity	0.8693	NPC244371
High Similarity	0.869	NPC44573
High Similarity	0.8684	NPC118332
High Similarity	0.8675	NPC474648
High Similarity	0.8662	NPC61141
High Similarity	0.8662	NPC76687
High Similarity	0.8658	NPC87295
High Similarity	0.8658	NPC193779
High Similarity	0.8654	NPC474770
High Similarity	0.8645	NPC477885
High Similarity	0.8645	NPC258644
High Similarity	0.8645	NPC474990
High Similarity	0.8645	NPC472860
High Similarity	0.8639	NPC40237
High Similarity	0.8639	NPC176586
High Similarity	0.8639	NPC151423
High Similarity	0.8639	NPC210354
High Similarity	0.8636	NPC254163
High Similarity	0.8627	NPC292460
High Similarity	0.8618	NPC243891
High Similarity	0.8616	NPC118162
High Similarity	0.8616	NPC83049
High Similarity	0.8616	NPC320471
High Similarity	0.8611	NPC38101
High Similarity	0.8609	NPC183236
High Similarity	0.86	NPC88345
High Similarity	0.8599	NPC94155
High Similarity	0.8599	NPC34376
High Similarity	0.859	NPC62518
High Similarity	0.859	NPC104459
High Similarity	0.859	NPC257914
High Similarity	0.859	NPC215375
High Similarity	0.859	NPC238405
High Similarity	0.8581	NPC473900
High Similarity	0.8571	NPC477883
High Similarity	0.8571	NPC28398
High Similarity	0.8562	NPC267091
High Similarity	0.8562	NPC79322
High Similarity	0.8562	NPC311912
High Similarity	0.8544	NPC33298
High Similarity	0.8544	NPC302741
High Similarity	0.8544	NPC285108
High Similarity	0.8543	NPC262804
High Similarity	0.8543	NPC40654
High Similarity	0.8537	NPC477880
High Similarity	0.8537	NPC477882
High Similarity	0.8535	NPC239966
High Similarity	0.8535	NPC203020
High Similarity	0.8533	NPC471590
High Similarity	0.8526	NPC167595
High Similarity	0.8526	NPC35598
High Similarity	0.8526	NPC222689
High Similarity	0.8523	NPC92693
High Similarity	0.8523	NPC476054
High Similarity	0.8523	NPC218841
High Similarity	0.8523	NPC177644
High Similarity	0.8523	NPC191158
High Similarity	0.8521	NPC299010
High Similarity	0.8519	NPC469506
High Similarity	0.8516	NPC222185
High Similarity	0.8509	NPC88557
High Similarity	0.8506	NPC137813
Intermediate Similarity	0.8497	NPC62354
Intermediate Similarity	0.8497	NPC32079
Intermediate Similarity	0.8483	NPC211386
Intermediate Similarity	0.8483	NPC72796
Intermediate Similarity	0.8483	NPC44245
Intermediate Similarity	0.8481	NPC295009
Intermediate Similarity	0.8481	NPC260640
Intermediate Similarity	0.8477	NPC104024
Intermediate Similarity	0.8477	NPC304687
Intermediate Similarity	0.8477	NPC65574
Intermediate Similarity	0.8477	NPC216314
Intermediate Similarity	0.8477	NPC120924
Intermediate Similarity	0.8477	NPC101755
Intermediate Similarity	0.8477	NPC195919
Intermediate Similarity	0.8477	NPC80230
Intermediate Similarity	0.8472	NPC288743
Intermediate Similarity	0.8471	NPC160780
Intermediate Similarity	0.8471	NPC289811
Intermediate Similarity	0.8467	NPC113089
Intermediate Similarity	0.8467	NPC293201
Intermediate Similarity	0.8467	NPC207732
Intermediate Similarity	0.8462	NPC239113
Intermediate Similarity	0.8462	NPC474983
Intermediate Similarity	0.8462	NPC261484
Intermediate Similarity	0.8462	NPC109765
Intermediate Similarity	0.8462	NPC115123
Intermediate Similarity	0.8456	NPC28326
Intermediate Similarity	0.8452	NPC273578
Intermediate Similarity	0.8452	NPC186507
Intermediate Similarity	0.8442	NPC472535
Intermediate Similarity	0.8442	NPC474388
Intermediate Similarity	0.8442	NPC474663
Intermediate Similarity	0.8442	NPC474170
Intermediate Similarity	0.8442	NPC198615
Intermediate Similarity	0.8442	NPC476434
Intermediate Similarity	0.844	NPC286683
Intermediate Similarity	0.8438	NPC475738
Intermediate Similarity	0.8431	NPC149505
Intermediate Similarity	0.8431	NPC473091
Intermediate Similarity	0.8428	NPC18284
Intermediate Similarity	0.8428	NPC19948
Intermediate Similarity	0.8428	NPC148273
Intermediate Similarity	0.8428	NPC478199
Intermediate Similarity	0.8428	NPC125991
Intermediate Similarity	0.8428	NPC273021
Intermediate Similarity	0.8428	NPC414831
Intermediate Similarity	0.8425	NPC143895
Intermediate Similarity	0.8421	NPC470511
Intermediate Similarity	0.8421	NPC117463
Intermediate Similarity	0.8421	NPC474999
Intermediate Similarity	0.8418	NPC53889
Intermediate Similarity	0.8418	NPC285973
Intermediate Similarity	0.8418	NPC269906
Intermediate Similarity	0.8418	NPC289346
Intermediate Similarity	0.8418	NPC225624
Intermediate Similarity	0.8418	NPC131557
Intermediate Similarity	0.8411	NPC136278
Intermediate Similarity	0.8411	NPC157133
Intermediate Similarity	0.8408	NPC226759
Intermediate Similarity	0.8408	NPC202495
Intermediate Similarity	0.8408	NPC1913
Intermediate Similarity	0.8408	NPC76458
Intermediate Similarity	0.8408	NPC82733
Intermediate Similarity	0.84	NPC70853
Intermediate Similarity	0.84	NPC9966
Intermediate Similarity	0.84	NPC119663
Intermediate Similarity	0.84	NPC46880
Intermediate Similarity	0.8397	NPC10205
Intermediate Similarity	0.8397	NPC471746
Intermediate Similarity	0.8389	NPC110419
Intermediate Similarity	0.8389	NPC58229
Intermediate Similarity	0.8387	NPC477377
Intermediate Similarity	0.8385	NPC113093
Intermediate Similarity	0.8385	NPC174734
Intermediate Similarity	0.8385	NPC474042
Intermediate Similarity	0.8377	NPC477700
Intermediate Similarity	0.8377	NPC474975
Intermediate Similarity	0.8377	NPC13985
Intermediate Similarity	0.8377	NPC210642
Intermediate Similarity	0.8377	NPC177839
Intermediate Similarity	0.8377	NPC29056
Intermediate Similarity	0.8375	NPC475865
Intermediate Similarity	0.8366	NPC472567
Intermediate Similarity	0.8366	NPC10304
Intermediate Similarity	0.8366	NPC262455
Intermediate Similarity	0.8366	NPC177476
Intermediate Similarity	0.8366	NPC63256
Intermediate Similarity	0.8366	NPC127827
Intermediate Similarity	0.8365	NPC472859
Intermediate Similarity	0.8365	NPC311803
Intermediate Similarity	0.8365	NPC25389

Drug Structure

NPD6980 OpenBabel08211711352D 37 40 0 0 0 0 0 0 0 0999 V2000 -5.9143 -6.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 0.9756 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 -4.2245 -3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -4.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 -3.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 -5.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -6.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9268 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 -0.8449 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -4.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 -5.3659 0.0000 C 0 0 0 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 -3.3796 -3.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 -4.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -5.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -4.8780 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 -0.8449 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -4.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -4.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -1.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -4.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -5.8537 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.9143 -5.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -6.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -4.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 8 1 0 0 0 0 5 17 2 0 0 0 0 6 9 2 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 2 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 19 32 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 33 1 0 0 0 0 24 27 1 0 0 0 0 24 34 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 35 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 M CHG 1 31 -1 M END $$$$

External Identifiers

TTD	DNC001099
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23670447
ChEBI
CAS Number

Drug Properties

Molecular Weight	505.15
ALogP	-1.1585
MLogP	3.55
XLogP	3.321
HDA	3
HBD	0
Rotatable Bonds	15
TPSA	112.58
RO5 Violation	0