NPASS drugs

Drug Information

Drug ID:	NPD5122
Drug Name:
Molecular Formula:	C22H26O4
Canonical SMILES:	OC(=O)CCCCCC(C1=C(C)C(=O)C(=C(C1=O)C)C)c1ccccc1
Standard InCHI:	InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)
Standard InCHIKey:	ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5122

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	123
0.1-0.2	589
0.2-0.3	1292
0.3-0.4	4249
0.4-0.5	9852
0.5-0.6	11832
0.6-0.7	2482
0.7-0.8	422
0.8-0.85	38
0.85-0.9	10
0.9-0.95	1
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	0.9062	NPC329282
High Similarity	0.8851	NPC44830
High Similarity	0.8778	NPC477693
High Similarity	0.8778	NPC477704
High Similarity	0.8667	NPC322387
High Similarity	0.8632	NPC477767
High Similarity	0.8587	NPC86670
High Similarity	0.8587	NPC70940
High Similarity	0.8587	NPC274455
High Similarity	0.8571	NPC329556
High Similarity	0.8506	NPC127343
Intermediate Similarity	0.8454	NPC54647
Intermediate Similarity	0.8444	NPC95965
Intermediate Similarity	0.8384	NPC247976
Intermediate Similarity	0.8367	NPC264728
Intermediate Similarity	0.8367	NPC225079
Intermediate Similarity	0.8351	NPC317280
Intermediate Similarity	0.8351	NPC145052
Intermediate Similarity	0.8351	NPC179411
Intermediate Similarity	0.8351	NPC329387
Intermediate Similarity	0.8317	NPC85560
Intermediate Similarity	0.8317	NPC244933
Intermediate Similarity	0.8317	NPC100767
Intermediate Similarity	0.8316	NPC34243
Intermediate Similarity	0.8298	NPC86987
Intermediate Similarity	0.8286	NPC294458
Intermediate Similarity	0.8222	NPC285773
Intermediate Similarity	0.8191	NPC84288
Intermediate Similarity	0.819	NPC477475
Intermediate Similarity	0.819	NPC477476
Intermediate Similarity	0.8182	NPC128248
Intermediate Similarity	0.8182	NPC133809
Intermediate Similarity	0.8182	NPC136810
Intermediate Similarity	0.8172	NPC329064
Intermediate Similarity	0.8163	NPC120393
Intermediate Similarity	0.8163	NPC271475
Intermediate Similarity	0.8144	NPC469893
Intermediate Similarity	0.8105	NPC110704
Intermediate Similarity	0.8105	NPC141607
Intermediate Similarity	0.8105	NPC187725
Intermediate Similarity	0.81	NPC475978
Intermediate Similarity	0.81	NPC474820
Intermediate Similarity	0.809	NPC17408
Intermediate Similarity	0.809	NPC285716
Intermediate Similarity	0.8061	NPC469891
Intermediate Similarity	0.8061	NPC469892
Intermediate Similarity	0.8061	NPC469890
Intermediate Similarity	0.8019	NPC93287
Intermediate Similarity	0.8	NPC94487
Intermediate Similarity	0.7981	NPC475282
Intermediate Similarity	0.7961	NPC37914
Intermediate Similarity	0.7944	NPC471721
Intermediate Similarity	0.7925	NPC292834
Intermediate Similarity	0.7925	NPC218855
Intermediate Similarity	0.7921	NPC304873
Intermediate Similarity	0.7921	NPC25458
Intermediate Similarity	0.79	NPC7435
Intermediate Similarity	0.7895	NPC231591
Intermediate Similarity	0.7879	NPC103048
Intermediate Similarity	0.7879	NPC226041
Intermediate Similarity	0.7879	NPC289201
Intermediate Similarity	0.7879	NPC240042
Intermediate Similarity	0.7872	NPC194326
Intermediate Similarity	0.787	NPC217111
Intermediate Similarity	0.7865	NPC103488
Intermediate Similarity	0.7864	NPC321670
Intermediate Similarity	0.7857	NPC206764
Intermediate Similarity	0.7857	NPC172925
Intermediate Similarity	0.785	NPC287055
Intermediate Similarity	0.785	NPC206414
Intermediate Similarity	0.785	NPC306977
Intermediate Similarity	0.785	NPC471481
Intermediate Similarity	0.785	NPC242957
Intermediate Similarity	0.7849	NPC123476
Intermediate Similarity	0.7843	NPC274443
Intermediate Similarity	0.7835	NPC188844
Intermediate Similarity	0.7835	NPC1682
Intermediate Similarity	0.7835	NPC153885
Intermediate Similarity	0.7826	NPC288903
Intermediate Similarity	0.7826	NPC477770
Intermediate Similarity	0.7812	NPC303967
Intermediate Similarity	0.7812	NPC110420
Intermediate Similarity	0.7812	NPC67585
Intermediate Similarity	0.78	NPC229242
Intermediate Similarity	0.7788	NPC94751
Intermediate Similarity	0.7788	NPC142326
Intermediate Similarity	0.7778	NPC234637
Intermediate Similarity	0.7778	NPC139901
Intermediate Similarity	0.7778	NPC272260
Intermediate Similarity	0.7778	NPC151405
Intermediate Similarity	0.7778	NPC130591
Intermediate Similarity	0.7778	NPC261947
Intermediate Similarity	0.7768	NPC475827
Intermediate Similarity	0.7768	NPC474222
Intermediate Similarity	0.7768	NPC474223
Intermediate Similarity	0.7768	NPC475804
Intermediate Similarity	0.7767	NPC19136
Intermediate Similarity	0.7757	NPC474689
Intermediate Similarity	0.7755	NPC238219
Intermediate Similarity	0.7753	NPC9796
Intermediate Similarity	0.7745	NPC244427
Intermediate Similarity	0.7745	NPC222390
Intermediate Similarity	0.7732	NPC284475
Intermediate Similarity	0.7732	NPC133461
Intermediate Similarity	0.7732	NPC317645
Intermediate Similarity	0.7732	NPC476484
Intermediate Similarity	0.7723	NPC217621
Intermediate Similarity	0.7723	NPC221825
Intermediate Similarity	0.7723	NPC476042
Intermediate Similarity	0.7714	NPC20485
Intermediate Similarity	0.7708	NPC9822
Intermediate Similarity	0.77	NPC156021
Intermediate Similarity	0.7692	NPC477703
Intermediate Similarity	0.7692	NPC471186
Intermediate Similarity	0.7692	NPC190567
Intermediate Similarity	0.7692	NPC172483
Intermediate Similarity	0.7692	NPC474307
Intermediate Similarity	0.7692	NPC105899
Intermediate Similarity	0.7685	NPC470253
Intermediate Similarity	0.7684	NPC69057
Intermediate Similarity	0.7679	NPC202015
Intermediate Similarity	0.7679	NPC204784
Intermediate Similarity	0.7677	NPC260233
Intermediate Similarity	0.767	NPC255676
Intermediate Similarity	0.7664	NPC265513
Intermediate Similarity	0.7664	NPC474057
Intermediate Similarity	0.7664	NPC95126
Intermediate Similarity	0.7664	NPC475002
Intermediate Similarity	0.766	NPC294134
Intermediate Similarity	0.766	NPC475710
Intermediate Similarity	0.7653	NPC155232
Intermediate Similarity	0.7636	NPC9274
Intermediate Similarity	0.7634	NPC270507
Intermediate Similarity	0.7624	NPC476120
Intermediate Similarity	0.7619	NPC475905
Intermediate Similarity	0.7619	NPC25385
Intermediate Similarity	0.7619	NPC193640
Intermediate Similarity	0.7619	NPC477251
Intermediate Similarity	0.7604	NPC157778
Intermediate Similarity	0.76	NPC12695
Intermediate Similarity	0.7596	NPC472221
Intermediate Similarity	0.7596	NPC472222
Intermediate Similarity	0.7593	NPC66208
Intermediate Similarity	0.7593	NPC280789
Intermediate Similarity	0.7586	NPC74458
Intermediate Similarity	0.7582	NPC300205
Intermediate Similarity	0.7573	NPC284477
Intermediate Similarity	0.7573	NPC474112
Intermediate Similarity	0.7565	NPC474254
Intermediate Similarity	0.7565	NPC474159
Intermediate Similarity	0.7553	NPC267704
Intermediate Similarity	0.7549	NPC474308
Intermediate Similarity	0.7547	NPC249811
Intermediate Similarity	0.7547	NPC156648
Intermediate Similarity	0.7545	NPC93181
Intermediate Similarity	0.7545	NPC186933
Intermediate Similarity	0.7527	NPC323103
Intermediate Similarity	0.7527	NPC103387
Intermediate Similarity	0.7525	NPC133135
Intermediate Similarity	0.7525	NPC251579
Intermediate Similarity	0.7525	NPC278228
Intermediate Similarity	0.7525	NPC239185
Intermediate Similarity	0.7525	NPC253423
Intermediate Similarity	0.7524	NPC134120
Intermediate Similarity	0.7523	NPC143768
Intermediate Similarity	0.75	NPC301943
Intermediate Similarity	0.75	NPC328107
Intermediate Similarity	0.75	NPC474365
Intermediate Similarity	0.75	NPC164086
Intermediate Similarity	0.75	NPC95868
Intermediate Similarity	0.75	NPC285679
Intermediate Similarity	0.75	NPC318067
Intermediate Similarity	0.75	NPC43945
Intermediate Similarity	0.75	NPC471553
Intermediate Similarity	0.7478	NPC269923
Intermediate Similarity	0.7478	NPC167323
Intermediate Similarity	0.7477	NPC281604
Intermediate Similarity	0.7477	NPC469511
Intermediate Similarity	0.7476	NPC282895
Intermediate Similarity	0.7475	NPC77273
Intermediate Similarity	0.7475	NPC323164
Intermediate Similarity	0.7475	NPC59677
Intermediate Similarity	0.7473	NPC36342
Intermediate Similarity	0.7473	NPC285470
Intermediate Similarity	0.7473	NPC2785
Intermediate Similarity	0.7456	NPC470585
Intermediate Similarity	0.7455	NPC153053
Intermediate Similarity	0.7453	NPC51174
Intermediate Similarity	0.7453	NPC83409
Intermediate Similarity	0.7453	NPC329705
Intermediate Similarity	0.7453	NPC474111
Intermediate Similarity	0.7453	NPC185763
Intermediate Similarity	0.7453	NPC70843
Intermediate Similarity	0.7451	NPC49994
Intermediate Similarity	0.7451	NPC75724
Intermediate Similarity	0.7451	NPC134882
Intermediate Similarity	0.7449	NPC62765
Intermediate Similarity	0.7449	NPC26224
Intermediate Similarity	0.7449	NPC173413
Intermediate Similarity	0.7447	NPC215008

Drug Structure

NPD5122 OpenBabel08211706322D 27 28 0 0 1 0 0 0 0 0999 V2000 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 1.7321 -4.0000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 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 1 0 0 0 0 9 13 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000326
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	2449
ChEBI
CAS Number

Drug Properties

Molecular Weight	354.18
ALogP	0.6073
MLogP	3.44
XLogP	5.342
HDA	4
HBD	1
Rotatable Bonds	12
TPSA	71.44
RO5 Violation	1