NPASS drugs

Drug Information

Drug ID:	NPD6007
Drug Name:
Molecular Formula:	C24H30O5
Canonical SMILES:	O[C@@H]1C[C@H]2[C@@H]([C@H]1/C=C/[C@H](C1CCCCC1)O)C/C(=C/c1cccc(c1)C(=O)O)/O2
Standard InCHI:	InChI=1S/C24H30O5/c25-21(16-6-2-1-3-7-16)10-9-19-20-13-18(29-23(20)14-22(19)26)12-15-5-4-8-17(11-15)24(27)28/h4-5,8-12,16,19-23,25-26H,1-3,6-7,13-14H2,(H,27,28)/b10-9+,18-12-/t19-,20-,21-,22-,23+/m1/s1
Standard InCHIKey:	ZLJOKYGJNOQXDP-OZUBPDBUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6007

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	174
0.1-0.2	705
0.2-0.3	1524
0.3-0.4	3318
0.4-0.5	7530
0.5-0.6	8836
0.6-0.7	7909
0.7-0.8	877
0.8-0.85	17
0.85-0.9	0
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
Intermediate Similarity	0.8433	NPC202729
Intermediate Similarity	0.8409	NPC233692
Intermediate Similarity	0.837	NPC27721
Intermediate Similarity	0.8358	NPC200154
Intermediate Similarity	0.8309	NPC473301
Intermediate Similarity	0.8284	NPC311492
Intermediate Similarity	0.8284	NPC28836
Intermediate Similarity	0.8271	NPC239358
Intermediate Similarity	0.8209	NPC472248
Intermediate Similarity	0.8195	NPC72915
Intermediate Similarity	0.8188	NPC242355
Intermediate Similarity	0.8134	NPC233860
Intermediate Similarity	0.812	NPC475508
Intermediate Similarity	0.803	NPC472706
Intermediate Similarity	0.8015	NPC298547
Intermediate Similarity	0.8015	NPC324898
Intermediate Similarity	0.8015	NPC134937
Intermediate Similarity	0.7985	NPC82712
Intermediate Similarity	0.7971	NPC327511
Intermediate Similarity	0.7971	NPC205305
Intermediate Similarity	0.7956	NPC279637
Intermediate Similarity	0.7956	NPC149401
Intermediate Similarity	0.7955	NPC79608
Intermediate Similarity	0.7943	NPC153214
Intermediate Similarity	0.792	NPC87069
Intermediate Similarity	0.7914	NPC9905
Intermediate Similarity	0.7914	NPC53361
Intermediate Similarity	0.7914	NPC121268
Intermediate Similarity	0.7902	NPC240115
Intermediate Similarity	0.7902	NPC478263
Intermediate Similarity	0.7902	NPC312393
Intermediate Similarity	0.7883	NPC153617
Intermediate Similarity	0.7883	NPC48929
Intermediate Similarity	0.7872	NPC192658
Intermediate Similarity	0.7863	NPC223351
Intermediate Similarity	0.7857	NPC162613
Intermediate Similarity	0.7857	NPC87934
Intermediate Similarity	0.7857	NPC306740
Intermediate Similarity	0.7852	NPC272946
Intermediate Similarity	0.7832	NPC478264
Intermediate Similarity	0.7829	NPC472708
Intermediate Similarity	0.7826	NPC232888
Intermediate Similarity	0.7826	NPC477367
Intermediate Similarity	0.782	NPC275576
Intermediate Similarity	0.782	NPC476033
Intermediate Similarity	0.7817	NPC191387
Intermediate Similarity	0.7817	NPC131966
Intermediate Similarity	0.781	NPC477364
Intermediate Similarity	0.7786	NPC170718
Intermediate Similarity	0.7786	NPC156393
Intermediate Similarity	0.7769	NPC133302
Intermediate Similarity	0.7762	NPC34943
Intermediate Similarity	0.7761	NPC169913
Intermediate Similarity	0.7754	NPC38420
Intermediate Similarity	0.7754	NPC136608
Intermediate Similarity	0.7754	NPC477368
Intermediate Similarity	0.7744	NPC246166
Intermediate Similarity	0.773	NPC251294
Intermediate Similarity	0.773	NPC275592
Intermediate Similarity	0.773	NPC100913
Intermediate Similarity	0.773	NPC90614
Intermediate Similarity	0.7727	NPC108286
Intermediate Similarity	0.7727	NPC472703
Intermediate Similarity	0.7724	NPC327031
Intermediate Similarity	0.7724	NPC205389
Intermediate Similarity	0.7721	NPC147561
Intermediate Similarity	0.7708	NPC92867
Intermediate Similarity	0.7708	NPC311825
Intermediate Similarity	0.7708	NPC125882
Intermediate Similarity	0.7703	NPC471135
Intermediate Similarity	0.7698	NPC477893
Intermediate Similarity	0.7698	NPC272524
Intermediate Similarity	0.7687	NPC161955
Intermediate Similarity	0.7676	NPC87448
Intermediate Similarity	0.7676	NPC118080
Intermediate Similarity	0.7676	NPC472576
Intermediate Similarity	0.7676	NPC291599
Intermediate Similarity	0.7676	NPC475413
Intermediate Similarity	0.7676	NPC27377
Intermediate Similarity	0.7676	NPC41481
Intermediate Similarity	0.7676	NPC473497
Intermediate Similarity	0.7676	NPC97947
Intermediate Similarity	0.7676	NPC187566
Intermediate Similarity	0.7676	NPC474303
Intermediate Similarity	0.7669	NPC228739
Intermediate Similarity	0.7669	NPC472704
Intermediate Similarity	0.766	NPC276652
Intermediate Similarity	0.766	NPC475195
Intermediate Similarity	0.7655	NPC170668
Intermediate Similarity	0.7655	NPC20255
Intermediate Similarity	0.7643	NPC472374
Intermediate Similarity	0.7643	NPC472372
Intermediate Similarity	0.7638	NPC307651
Intermediate Similarity	0.7638	NPC153053
Intermediate Similarity	0.7634	NPC470585
Intermediate Similarity	0.7626	NPC477359
Intermediate Similarity	0.7626	NPC470143
Intermediate Similarity	0.7626	NPC472250
Intermediate Similarity	0.7626	NPC322503
Intermediate Similarity	0.7622	NPC51181
Intermediate Similarity	0.7619	NPC476173
Intermediate Similarity	0.7619	NPC125033
Intermediate Similarity	0.7619	NPC474314
Intermediate Similarity	0.7619	NPC232583
Intermediate Similarity	0.7619	NPC158282
Intermediate Similarity	0.7619	NPC25484
Intermediate Similarity	0.7619	NPC66991
Intermediate Similarity	0.7606	NPC97667
Intermediate Similarity	0.7606	NPC472547
Intermediate Similarity	0.7606	NPC475660
Intermediate Similarity	0.7606	NPC171207
Intermediate Similarity	0.76	NPC475548
Intermediate Similarity	0.76	NPC475638
Intermediate Similarity	0.76	NPC290683
Intermediate Similarity	0.7594	NPC475192
Intermediate Similarity	0.7591	NPC214246
Intermediate Similarity	0.7589	NPC39549
Intermediate Similarity	0.7586	NPC134131
Intermediate Similarity	0.7586	NPC194938
Intermediate Similarity	0.7586	NPC25043
Intermediate Similarity	0.7584	NPC477100
Intermediate Similarity	0.7584	NPC158546
Intermediate Similarity	0.7584	NPC477098
Intermediate Similarity	0.7584	NPC289021
Intermediate Similarity	0.7574	NPC115797
Intermediate Similarity	0.7574	NPC51448
Intermediate Similarity	0.7574	NPC472707
Intermediate Similarity	0.7571	NPC477896
Intermediate Similarity	0.7571	NPC265459
Intermediate Similarity	0.7571	NPC79699
Intermediate Similarity	0.7571	NPC290833
Intermediate Similarity	0.7571	NPC270364
Intermediate Similarity	0.7571	NPC475262
Intermediate Similarity	0.7569	NPC163087
Intermediate Similarity	0.7569	NPC45307
Intermediate Similarity	0.7569	NPC95449
Intermediate Similarity	0.7568	NPC478234
Intermediate Similarity	0.7568	NPC478236
Intermediate Similarity	0.7568	NPC96308
Intermediate Similarity	0.7561	NPC321670
Intermediate Similarity	0.7559	NPC128368
Intermediate Similarity	0.7556	NPC121272
Intermediate Similarity	0.7552	NPC266374
Intermediate Similarity	0.7552	NPC473654
Intermediate Similarity	0.7552	NPC16912
Intermediate Similarity	0.7551	NPC286038
Intermediate Similarity	0.7551	NPC76103
Intermediate Similarity	0.755	NPC318447
Intermediate Similarity	0.755	NPC322048
Intermediate Similarity	0.754	NPC476003
Intermediate Similarity	0.754	NPC474157
Intermediate Similarity	0.7536	NPC17567
Intermediate Similarity	0.7535	NPC477592
Intermediate Similarity	0.7533	NPC478235
Intermediate Similarity	0.7533	NPC469456
Intermediate Similarity	0.7519	NPC210531
Intermediate Similarity	0.7518	NPC194769
Intermediate Similarity	0.7518	NPC473744
Intermediate Similarity	0.7518	NPC472545
Intermediate Similarity	0.7518	NPC301857
Intermediate Similarity	0.7518	NPC285221
Intermediate Similarity	0.7518	NPC472551
Intermediate Similarity	0.7517	NPC241951
Intermediate Similarity	0.7517	NPC470152
Intermediate Similarity	0.7517	NPC475122
Intermediate Similarity	0.7517	NPC475759
Intermediate Similarity	0.75	NPC203486
Intermediate Similarity	0.75	NPC475135
Intermediate Similarity	0.75	NPC310662
Intermediate Similarity	0.75	NPC126516
Intermediate Similarity	0.75	NPC120728
Intermediate Similarity	0.75	NPC477101
Intermediate Similarity	0.75	NPC114096
Intermediate Similarity	0.75	NPC110211
Intermediate Similarity	0.75	NPC474608
Intermediate Similarity	0.75	NPC477099
Intermediate Similarity	0.75	NPC477097
Intermediate Similarity	0.75	NPC477365
Intermediate Similarity	0.7483	NPC323001
Intermediate Similarity	0.7483	NPC473760
Intermediate Similarity	0.7483	NPC70344
Intermediate Similarity	0.7483	NPC257847
Intermediate Similarity	0.7483	NPC229354
Intermediate Similarity	0.7483	NPC326235
Intermediate Similarity	0.7482	NPC238370
Intermediate Similarity	0.748	NPC249067
Intermediate Similarity	0.748	NPC66208
Intermediate Similarity	0.748	NPC321852
Intermediate Similarity	0.7467	NPC472657
Intermediate Similarity	0.7467	NPC472658
Intermediate Similarity	0.7466	NPC469349
Intermediate Similarity	0.7466	NPC70403
Intermediate Similarity	0.7466	NPC470159
Intermediate Similarity	0.7466	NPC96903
Intermediate Similarity	0.7466	NPC470157
Intermediate Similarity	0.7466	NPC158663
Intermediate Similarity	0.7466	NPC29704
Intermediate Similarity	0.7466	NPC472572
Intermediate Similarity	0.7466	NPC471104
Intermediate Similarity	0.7466	NPC473088

Drug Structure

NPD6007 OpenBabel08211708292D 32 35 0 0 1 0 0 0 0 0999 V2000 -3.1737 3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 2.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 4.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 -3.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -2.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 2.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 4.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -4.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 2.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 3.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 -3.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -2.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 3.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -4.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 1.4428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5821 0.4647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2393 3.8802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7845 1.5474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4481 -0.0353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2544 -5.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 4.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -6.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -5.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -1.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 5.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 -6.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 10 2 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 18 29 1 0 0 0 0 19 9 1 1 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 13 1 6 0 0 0 20 23 1 0 0 0 0 21 10 1 6 0 0 0 21 25 1 0 0 0 0 22 26 1 6 0 0 0 23 14 1 6 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016530
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311243
ChEBI
CAS Number

Drug Properties

Molecular Weight	398.21
ALogP	-2.4736
MLogP	3.55
XLogP	4.977
HDA	5
HBD	3
Rotatable Bonds	8
TPSA	86.99
RO5 Violation	0