NPASS drugs

Drug Information

Drug ID:	NPD6143
Drug Name:
Molecular Formula:	C25H20O6
Canonical SMILES:	COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1ccccc1)c1ccc2c(c1)OCO2
Standard InCHI:	InChI=1S/C25H20O6/c1-28-19-10-8-18(9-11-19)25(27)20(13-16-5-3-2-4-6-16)23(24(26)31-25)17-7-12-21-22(14-17)30-15-29-21/h2-12,14,27H,13,15H2,1H3
Standard InCHIKey:	JZHLIUOZBXWYGJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6143

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	225
0.1-0.2	1097
0.2-0.3	2009
0.3-0.4	4750
0.4-0.5	8028
0.5-0.6	2949
0.6-0.7	5091
0.7-0.8	6303
0.8-0.85	413
0.85-0.9	25
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	0.8792	NPC243891
High Similarity	0.875	NPC109765
High Similarity	0.875	NPC28398
High Similarity	0.8733	NPC267091
High Similarity	0.8693	NPC202495
High Similarity	0.8649	NPC153620
High Similarity	0.8649	NPC24257
High Similarity	0.8621	NPC282291
High Similarity	0.8621	NPC166137
High Similarity	0.8592	NPC45404
High Similarity	0.859	NPC116838
High Similarity	0.859	NPC22130
High Similarity	0.8581	NPC3982
High Similarity	0.8571	NPC46880
High Similarity	0.8571	NPC477694
High Similarity	0.8571	NPC226759
High Similarity	0.8571	NPC477705
High Similarity	0.8553	NPC44730
High Similarity	0.8543	NPC32079
High Similarity	0.8543	NPC234152
High Similarity	0.8533	NPC145569
High Similarity	0.8533	NPC216223
High Similarity	0.8521	NPC205915
High Similarity	0.8516	NPC68619
High Similarity	0.8511	NPC477706
Intermediate Similarity	0.8487	NPC134905
Intermediate Similarity	0.8487	NPC118332
Intermediate Similarity	0.8487	NPC36130
Intermediate Similarity	0.8472	NPC102260
Intermediate Similarity	0.8472	NPC90431
Intermediate Similarity	0.8472	NPC230968
Intermediate Similarity	0.8467	NPC40654
Intermediate Similarity	0.8467	NPC262804
Intermediate Similarity	0.8462	NPC239818
Intermediate Similarity	0.8462	NPC218471
Intermediate Similarity	0.8456	NPC287275
Intermediate Similarity	0.8452	NPC133984
Intermediate Similarity	0.8446	NPC473090
Intermediate Similarity	0.8442	NPC10205
Intermediate Similarity	0.8435	NPC104956
Intermediate Similarity	0.8435	NPC210354
Intermediate Similarity	0.8435	NPC176586
Intermediate Similarity	0.8431	NPC137813
Intermediate Similarity	0.8431	NPC308555
Intermediate Similarity	0.8431	NPC144162
Intermediate Similarity	0.8421	NPC477700
Intermediate Similarity	0.8418	NPC100425
Intermediate Similarity	0.8411	NPC293757
Intermediate Similarity	0.8411	NPC127827
Intermediate Similarity	0.8411	NPC668
Intermediate Similarity	0.8411	NPC474965
Intermediate Similarity	0.8411	NPC111785
Intermediate Similarity	0.8411	NPC174512
Intermediate Similarity	0.8411	NPC477695
Intermediate Similarity	0.8403	NPC477301
Intermediate Similarity	0.8389	NPC474158
Intermediate Similarity	0.8389	NPC327052
Intermediate Similarity	0.8387	NPC239113
Intermediate Similarity	0.8387	NPC261484
Intermediate Similarity	0.8387	NPC115123
Intermediate Similarity	0.8387	NPC261090
Intermediate Similarity	0.8387	NPC471405
Intermediate Similarity	0.8378	NPC86455
Intermediate Similarity	0.8378	NPC125134
Intermediate Similarity	0.8378	NPC137920
Intermediate Similarity	0.8377	NPC194095
Intermediate Similarity	0.8377	NPC327032
Intermediate Similarity	0.8377	NPC103197
Intermediate Similarity	0.8377	NPC191046
Intermediate Similarity	0.8377	NPC30009
Intermediate Similarity	0.8367	NPC326065
Intermediate Similarity	0.8366	NPC56184
Intermediate Similarity	0.8366	NPC476434
Intermediate Similarity	0.8357	NPC281020
Intermediate Similarity	0.8356	NPC284409
Intermediate Similarity	0.8355	NPC158635
Intermediate Similarity	0.8355	NPC229882
Intermediate Similarity	0.8355	NPC475722
Intermediate Similarity	0.8354	NPC19948
Intermediate Similarity	0.8354	NPC198796
Intermediate Similarity	0.8354	NPC76687
Intermediate Similarity	0.8344	NPC474770
Intermediate Similarity	0.8333	NPC475663
Intermediate Similarity	0.8333	NPC474990
Intermediate Similarity	0.8333	NPC4982
Intermediate Similarity	0.8333	NPC5310
Intermediate Similarity	0.8333	NPC300776
Intermediate Similarity	0.8333	NPC82733
Intermediate Similarity	0.8333	NPC472860
Intermediate Similarity	0.8333	NPC110958
Intermediate Similarity	0.8333	NPC68779
Intermediate Similarity	0.8333	NPC286919
Intermediate Similarity	0.8333	NPC176814
Intermediate Similarity	0.8333	NPC19890
Intermediate Similarity	0.8333	NPC76458
Intermediate Similarity	0.8323	NPC131532
Intermediate Similarity	0.8323	NPC234730
Intermediate Similarity	0.8323	NPC254163
Intermediate Similarity	0.8322	NPC191158
Intermediate Similarity	0.8322	NPC160378
Intermediate Similarity	0.8322	NPC475000
Intermediate Similarity	0.8322	NPC177644
Intermediate Similarity	0.8313	NPC474042
Intermediate Similarity	0.8313	NPC174734
Intermediate Similarity	0.8312	NPC104728
Intermediate Similarity	0.8312	NPC35544
Intermediate Similarity	0.8312	NPC115466
Intermediate Similarity	0.8312	NPC299706
Intermediate Similarity	0.8312	NPC245615
Intermediate Similarity	0.8312	NPC157898
Intermediate Similarity	0.8312	NPC61604
Intermediate Similarity	0.8311	NPC40237
Intermediate Similarity	0.8311	NPC52664
Intermediate Similarity	0.8311	NPC67467
Intermediate Similarity	0.8311	NPC151423
Intermediate Similarity	0.8311	NPC253481
Intermediate Similarity	0.8311	NPC253722
Intermediate Similarity	0.8311	NPC31751
Intermediate Similarity	0.831	NPC285776
Intermediate Similarity	0.8302	NPC100420
Intermediate Similarity	0.8299	NPC288452
Intermediate Similarity	0.8299	NPC289690
Intermediate Similarity	0.8293	NPC196771
Intermediate Similarity	0.8291	NPC469889
Intermediate Similarity	0.8291	NPC99968
Intermediate Similarity	0.8291	NPC94155
Intermediate Similarity	0.8289	NPC476394
Intermediate Similarity	0.8289	NPC477698
Intermediate Similarity	0.8289	NPC98809
Intermediate Similarity	0.8288	NPC231719
Intermediate Similarity	0.8288	NPC52968
Intermediate Similarity	0.8282	NPC316539
Intermediate Similarity	0.828	NPC125713
Intermediate Similarity	0.828	NPC469384
Intermediate Similarity	0.828	NPC76211
Intermediate Similarity	0.828	NPC15764
Intermediate Similarity	0.8278	NPC104024
Intermediate Similarity	0.8278	NPC88345
Intermediate Similarity	0.8278	NPC65574
Intermediate Similarity	0.8278	NPC80230
Intermediate Similarity	0.8278	NPC101755
Intermediate Similarity	0.8278	NPC304687
Intermediate Similarity	0.8272	NPC477883
Intermediate Similarity	0.8269	NPC237946
Intermediate Similarity	0.8269	NPC478055
Intermediate Similarity	0.8269	NPC32373
Intermediate Similarity	0.8267	NPC223185
Intermediate Similarity	0.8261	NPC311912
Intermediate Similarity	0.8261	NPC79322
Intermediate Similarity	0.8258	NPC54179
Intermediate Similarity	0.8258	NPC469888
Intermediate Similarity	0.8255	NPC106920
Intermediate Similarity	0.8255	NPC474288
Intermediate Similarity	0.8255	NPC273657
Intermediate Similarity	0.8247	NPC478268
Intermediate Similarity	0.8247	NPC477699
Intermediate Similarity	0.8243	NPC218092
Intermediate Similarity	0.8243	NPC246474
Intermediate Similarity	0.8243	NPC162851
Intermediate Similarity	0.8243	NPC100675
Intermediate Similarity	0.8243	NPC29599
Intermediate Similarity	0.8239	NPC125991
Intermediate Similarity	0.8239	NPC246024
Intermediate Similarity	0.8239	NPC33298
Intermediate Similarity	0.8239	NPC285108
Intermediate Similarity	0.8235	NPC261322
Intermediate Similarity	0.8228	NPC203020
Intermediate Similarity	0.8228	NPC139876
Intermediate Similarity	0.8228	NPC78944
Intermediate Similarity	0.8228	NPC239966
Intermediate Similarity	0.8227	NPC223807
Intermediate Similarity	0.8224	NPC181464
Intermediate Similarity	0.8224	NPC472969
Intermediate Similarity	0.8217	NPC207584
Intermediate Similarity	0.8217	NPC115281
Intermediate Similarity	0.8217	NPC163527
Intermediate Similarity	0.8217	NPC181168
Intermediate Similarity	0.8217	NPC19947
Intermediate Similarity	0.8217	NPC143328
Intermediate Similarity	0.8217	NPC19600
Intermediate Similarity	0.8212	NPC30890
Intermediate Similarity	0.8212	NPC296575
Intermediate Similarity	0.8212	NPC189054
Intermediate Similarity	0.8212	NPC472560
Intermediate Similarity	0.8212	NPC193779
Intermediate Similarity	0.821	NPC117911
Intermediate Similarity	0.821	NPC88557
Intermediate Similarity	0.8205	NPC186316
Intermediate Similarity	0.8205	NPC38699
Intermediate Similarity	0.8205	NPC3273
Intermediate Similarity	0.82	NPC92693
Intermediate Similarity	0.82	NPC469615
Intermediate Similarity	0.82	NPC218841
Intermediate Similarity	0.8199	NPC83049
Intermediate Similarity	0.8199	NPC118162
Intermediate Similarity	0.8199	NPC320471
Intermediate Similarity	0.8194	NPC104077
Intermediate Similarity	0.8194	NPC68882
Intermediate Similarity	0.8194	NPC245948
Intermediate Similarity	0.8194	NPC259742

Drug Structure

NPD6143 OpenBabel08211709092D 32 36 0 0 1 0 0 0 0 0999 V2000 3.9424 3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 5.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 5.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 4.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 5.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 2.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 2.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 2.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 2.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 4.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 4.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 2.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 2.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 3.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 0.7872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7125 -0.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 0.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 2.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9379 3.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 4.3527 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 1.4145 -0.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004317
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11742628
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.13
ALogP	-0.3531
MLogP	3.55
XLogP	5.912
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	74.22
RO5 Violation	1