NPASS drugs

Drug Information

Drug ID:	NPD6400
Drug Name:
Molecular Formula:	C25H36O5
Canonical SMILES:	C/C(=CCCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)OC1O)/CCC1=C(C)CCCC1(C)C
Standard InCHI:	InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23-,24?/m1/s1
Standard InCHIKey:	FGJIDQWRRLDGDB-KREAIKSFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6400

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	99
0.1-0.2	657
0.2-0.3	3214
0.3-0.4	8667
0.4-0.5	8954
0.5-0.6	5497
0.6-0.7	3386
0.7-0.8	367
0.8-0.85	21
0.85-0.9	17
0.9-0.95	8
0.95-1	3

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	1.0	NPC126518
High Similarity	0.9873	NPC163606
High Similarity	0.9744	NPC323251
High Similarity	0.925	NPC471298
High Similarity	0.9231	NPC209135
High Similarity	0.9231	NPC474816
High Similarity	0.9136	NPC471297
High Similarity	0.9103	NPC473756
High Similarity	0.9103	NPC262747
High Similarity	0.9048	NPC474629
High Similarity	0.9012	NPC324170
High Similarity	0.8966	NPC104925
High Similarity	0.8966	NPC298973
High Similarity	0.8889	NPC475944
High Similarity	0.8795	NPC471301
High Similarity	0.875	NPC469697
High Similarity	0.8721	NPC470734
High Similarity	0.869	NPC471300
High Similarity	0.869	NPC474860
High Similarity	0.8675	NPC474809
High Similarity	0.8605	NPC472809
High Similarity	0.8605	NPC472810
High Similarity	0.859	NPC16349
High Similarity	0.859	NPC222244
High Similarity	0.8571	NPC31086
High Similarity	0.8571	NPC471302
High Similarity	0.8571	NPC474865
High Similarity	0.8556	NPC162346
Intermediate Similarity	0.8452	NPC42476
Intermediate Similarity	0.8427	NPC472812
Intermediate Similarity	0.8391	NPC472378
Intermediate Similarity	0.8354	NPC476490
Intermediate Similarity	0.8354	NPC476489
Intermediate Similarity	0.8333	NPC471296
Intermediate Similarity	0.8315	NPC472811
Intermediate Similarity	0.8256	NPC473251
Intermediate Similarity	0.8256	NPC42586
Intermediate Similarity	0.8161	NPC211892
Intermediate Similarity	0.814	NPC470800
Intermediate Similarity	0.8132	NPC470255
Intermediate Similarity	0.8111	NPC477122
Intermediate Similarity	0.8065	NPC477718
Intermediate Similarity	0.8065	NPC477719
Intermediate Similarity	0.8046	NPC329630
Intermediate Similarity	0.8023	NPC472377
Intermediate Similarity	0.8023	NPC311070
Intermediate Similarity	0.8	NPC78973
Intermediate Similarity	0.8	NPC232426
Intermediate Similarity	0.8	NPC281942
Intermediate Similarity	0.7976	NPC471299
Intermediate Similarity	0.7917	NPC201191
Intermediate Similarity	0.7912	NPC141831
Intermediate Similarity	0.7895	NPC477721
Intermediate Similarity	0.7895	NPC477716
Intermediate Similarity	0.7872	NPC475709
Intermediate Similarity	0.7849	NPC472441
Intermediate Similarity	0.7841	NPC472442
Intermediate Similarity	0.7826	NPC242069
Intermediate Similarity	0.7816	NPC472440
Intermediate Similarity	0.7812	NPC477717
Intermediate Similarity	0.7802	NPC469403
Intermediate Similarity	0.7802	NPC477782
Intermediate Similarity	0.7789	NPC474440
Intermediate Similarity	0.7766	NPC165632
Intermediate Similarity	0.7753	NPC131813
Intermediate Similarity	0.7742	NPC474554
Intermediate Similarity	0.7742	NPC324078
Intermediate Similarity	0.7717	NPC477783
Intermediate Similarity	0.7717	NPC329842
Intermediate Similarity	0.7708	NPC324841
Intermediate Similarity	0.7701	NPC471218
Intermediate Similarity	0.7692	NPC282760
Intermediate Similarity	0.7684	NPC98112
Intermediate Similarity	0.7667	NPC312561
Intermediate Similarity	0.7654	NPC4299
Intermediate Similarity	0.764	NPC217394
Intermediate Similarity	0.7634	NPC469939
Intermediate Similarity	0.7634	NPC53555
Intermediate Similarity	0.7619	NPC477202
Intermediate Similarity	0.7614	NPC474193
Intermediate Similarity	0.7614	NPC12283
Intermediate Similarity	0.7609	NPC202886
Intermediate Similarity	0.7604	NPC473154
Intermediate Similarity	0.7579	NPC240673
Intermediate Similarity	0.7579	NPC17578
Intermediate Similarity	0.7561	NPC257618
Intermediate Similarity	0.7558	NPC139712
Intermediate Similarity	0.7558	NPC242767
Intermediate Similarity	0.7553	NPC474555
Intermediate Similarity	0.7553	NPC475572
Intermediate Similarity	0.7551	NPC472815
Intermediate Similarity	0.7531	NPC101622
Intermediate Similarity	0.7531	NPC151481
Intermediate Similarity	0.7529	NPC477203
Intermediate Similarity	0.7528	NPC78673
Intermediate Similarity	0.7528	NPC160517
Intermediate Similarity	0.7528	NPC186155
Intermediate Similarity	0.7526	NPC477720
Intermediate Similarity	0.7525	NPC470024
Intermediate Similarity	0.7525	NPC38948
Intermediate Similarity	0.75	NPC251528
Intermediate Similarity	0.75	NPC477748
Intermediate Similarity	0.7475	NPC120009
Intermediate Similarity	0.7474	NPC476488
Intermediate Similarity	0.7474	NPC476487
Intermediate Similarity	0.7474	NPC276110
Intermediate Similarity	0.7473	NPC199382
Intermediate Similarity	0.7473	NPC316138
Intermediate Similarity	0.7473	NPC313658
Intermediate Similarity	0.7451	NPC206618
Intermediate Similarity	0.7449	NPC198992
Intermediate Similarity	0.7449	NPC471075
Intermediate Similarity	0.7447	NPC115021
Intermediate Similarity	0.7447	NPC472196
Intermediate Similarity	0.7447	NPC472195
Intermediate Similarity	0.7447	NPC152778
Intermediate Similarity	0.7447	NPC205034
Intermediate Similarity	0.7447	NPC238090
Intermediate Similarity	0.7447	NPC156553
Intermediate Similarity	0.7447	NPC162615
Intermediate Similarity	0.7444	NPC471494
Intermediate Similarity	0.7444	NPC35933
Intermediate Similarity	0.7444	NPC471795
Intermediate Similarity	0.7439	NPC469660
Intermediate Similarity	0.7426	NPC109376
Intermediate Similarity	0.7419	NPC182136
Intermediate Similarity	0.7419	NPC253186
Intermediate Similarity	0.7419	NPC280149
Intermediate Similarity	0.7419	NPC221111
Intermediate Similarity	0.7416	NPC161045
Intermediate Similarity	0.7416	NPC44261
Intermediate Similarity	0.7412	NPC469880
Intermediate Similarity	0.7412	NPC27205
Intermediate Similarity	0.7396	NPC16967
Intermediate Similarity	0.7374	NPC238397
Intermediate Similarity	0.7374	NPC471363
Intermediate Similarity	0.7368	NPC159698
Intermediate Similarity	0.7368	NPC256368
Intermediate Similarity	0.7368	NPC477722
Intermediate Similarity	0.7363	NPC311163
Intermediate Similarity	0.7363	NPC61527
Intermediate Similarity	0.7363	NPC471219
Intermediate Similarity	0.7363	NPC474062
Intermediate Similarity	0.7356	NPC321728
Intermediate Similarity	0.7353	NPC224660
Intermediate Similarity	0.7349	NPC472254
Intermediate Similarity	0.7349	NPC316185
Intermediate Similarity	0.7347	NPC476299
Intermediate Similarity	0.7347	NPC227865
Intermediate Similarity	0.7347	NPC219285
Intermediate Similarity	0.7347	NPC477972
Intermediate Similarity	0.7347	NPC472644
Intermediate Similarity	0.7347	NPC20113
Intermediate Similarity	0.7347	NPC161527
Intermediate Similarity	0.7347	NPC477971
Intermediate Similarity	0.7347	NPC477968
Intermediate Similarity	0.7347	NPC38855
Intermediate Similarity	0.7347	NPC474012
Intermediate Similarity	0.7347	NPC228251
Intermediate Similarity	0.734	NPC72845
Intermediate Similarity	0.734	NPC177037
Intermediate Similarity	0.734	NPC477749
Intermediate Similarity	0.734	NPC472814
Intermediate Similarity	0.7327	NPC239961
Intermediate Similarity	0.7327	NPC82251
Intermediate Similarity	0.7327	NPC172867
Intermediate Similarity	0.7327	NPC153095
Intermediate Similarity	0.7326	NPC315394
Intermediate Similarity	0.732	NPC53844
Intermediate Similarity	0.732	NPC205143
Intermediate Similarity	0.7312	NPC174342
Intermediate Similarity	0.7312	NPC50488
Intermediate Similarity	0.7312	NPC79027
Intermediate Similarity	0.7312	NPC474396
Intermediate Similarity	0.7312	NPC5509
Intermediate Similarity	0.7312	NPC133450
Intermediate Similarity	0.7312	NPC293044
Intermediate Similarity	0.7308	NPC17791
Intermediate Similarity	0.7303	NPC256112
Intermediate Similarity	0.73	NPC127933
Intermediate Similarity	0.73	NPC134270
Intermediate Similarity	0.73	NPC475889
Intermediate Similarity	0.73	NPC45897
Intermediate Similarity	0.73	NPC7644
Intermediate Similarity	0.73	NPC7613
Intermediate Similarity	0.7292	NPC13924
Intermediate Similarity	0.7284	NPC472266
Intermediate Similarity	0.7283	NPC166857
Intermediate Similarity	0.7283	NPC476600
Intermediate Similarity	0.7283	NPC475678
Intermediate Similarity	0.7283	NPC45409
Intermediate Similarity	0.7273	NPC472643
Intermediate Similarity	0.7273	NPC63249
Intermediate Similarity	0.7273	NPC10636
Intermediate Similarity	0.7263	NPC472641
Intermediate Similarity	0.7263	NPC472640
Intermediate Similarity	0.7263	NPC166346
Intermediate Similarity	0.7263	NPC139692
Intermediate Similarity	0.7263	NPC472954
Intermediate Similarity	0.7262	NPC477085

Drug Structure

NPD6400 OpenBabel08211709092D 32 34 0 0 1 0 0 0 0 0999 V2000 6.2788 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3769 6.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8769 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6090 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6090 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8769 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8769 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 4.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 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 1.9487 4.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -1.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 16 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 17 20 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 19 1 6 0 0 0 21 29 1 0 0 0 0 22 26 2 0 0 0 0 22 30 1 0 0 0 0 23 27 1 1 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004112
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5283542
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.26
ALogP	2.5681
MLogP	3.66
XLogP	4.415
HDA	5
HBD	2
Rotatable Bonds	13
TPSA	75.99
RO5 Violation	0