NPASS drugs

Drug Information

Drug ID:	NPD5738
Drug Name:
Molecular Formula:	C23H32O5
Canonical SMILES:	OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](CCc1ccccc1)O)O
Standard InCHI:	InChI=1S/C23H32O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-22,24-26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,21-,22+/m0/s1
Standard InCHIKey:	YFHHIZGZVLHBQZ-KDACTHKWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5738

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	134
0.1-0.2	489
0.2-0.3	1373
0.3-0.4	3994
0.4-0.5	9781
0.5-0.6	12762
0.6-0.7	2146
0.7-0.8	210
0.8-0.85	0
0.85-0.9	0
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	0.901	NPC321670
Intermediate Similarity	0.7983	NPC477365
Intermediate Similarity	0.7917	NPC477370
Intermediate Similarity	0.7899	NPC477363
Intermediate Similarity	0.7899	NPC477366
Intermediate Similarity	0.7881	NPC477362
Intermediate Similarity	0.7876	NPC9274
Intermediate Similarity	0.7768	NPC306977
Intermediate Similarity	0.7768	NPC242957
Intermediate Similarity	0.7768	NPC287055
Intermediate Similarity	0.7768	NPC206414
Intermediate Similarity	0.7736	NPC469481
Intermediate Similarity	0.7714	NPC210529
Intermediate Similarity	0.7714	NPC160548
Intermediate Similarity	0.7714	NPC175852
Intermediate Similarity	0.7706	NPC477251
Intermediate Similarity	0.7705	NPC37968
Intermediate Similarity	0.7686	NPC477357
Intermediate Similarity	0.7685	NPC19136
Intermediate Similarity	0.7661	NPC233692
Intermediate Similarity	0.7647	NPC317645
Intermediate Similarity	0.7619	NPC477767
Intermediate Similarity	0.7619	NPC289201
Intermediate Similarity	0.7615	NPC471133
Intermediate Similarity	0.7607	NPC472708
Intermediate Similarity	0.7596	NPC206764
Intermediate Similarity	0.7576	NPC99482
Intermediate Similarity	0.7551	NPC44830
Intermediate Similarity	0.7547	NPC317280
Intermediate Similarity	0.7547	NPC329387
Intermediate Similarity	0.7542	NPC470585
Intermediate Similarity	0.754	NPC28836
Intermediate Similarity	0.754	NPC311492
Intermediate Similarity	0.752	NPC239358
Intermediate Similarity	0.75	NPC469894
Intermediate Similarity	0.75	NPC272946
Intermediate Similarity	0.748	NPC477367
Intermediate Similarity	0.748	NPC232888
Intermediate Similarity	0.7477	NPC20485
Intermediate Similarity	0.746	NPC472248
Intermediate Similarity	0.746	NPC477364
Intermediate Similarity	0.7449	NPC283012
Intermediate Similarity	0.7449	NPC475199
Intermediate Similarity	0.7438	NPC8990
Intermediate Similarity	0.7434	NPC323007
Intermediate Similarity	0.7431	NPC160382
Intermediate Similarity	0.7426	NPC322387
Intermediate Similarity	0.7423	NPC127343
Intermediate Similarity	0.7422	NPC202729
Intermediate Similarity	0.7411	NPC469511
Intermediate Similarity	0.7402	NPC477368
Intermediate Similarity	0.7396	NPC323249
Intermediate Similarity	0.7396	NPC260814
Intermediate Similarity	0.7396	NPC39547
Intermediate Similarity	0.7396	NPC27949
Intermediate Similarity	0.7381	NPC233860
Intermediate Similarity	0.7379	NPC274455
Intermediate Similarity	0.7379	NPC86670
Intermediate Similarity	0.7379	NPC70940
Intermediate Similarity	0.7377	NPC477369
Intermediate Similarity	0.7374	NPC285773
Intermediate Similarity	0.7374	NPC270507
Intermediate Similarity	0.7364	NPC27721
Intermediate Similarity	0.7358	NPC21959
Intermediate Similarity	0.7355	NPC108286
Intermediate Similarity	0.7347	NPC117180
Intermediate Similarity	0.7344	NPC200154
Intermediate Similarity	0.7339	NPC475978
Intermediate Similarity	0.7339	NPC474820
Intermediate Similarity	0.7315	NPC7435
Intermediate Similarity	0.7308	NPC141607
Intermediate Similarity	0.7308	NPC473301
Intermediate Similarity	0.7308	NPC187725
Intermediate Similarity	0.7304	NPC477245
Intermediate Similarity	0.7304	NPC477246
Intermediate Similarity	0.73	NPC304538
Intermediate Similarity	0.73	NPC44546
Intermediate Similarity	0.7281	NPC477247
Intermediate Similarity	0.7273	NPC99394
Intermediate Similarity	0.7273	NPC87299
Intermediate Similarity	0.7273	NPC73637
Intermediate Similarity	0.7273	NPC91820
Intermediate Similarity	0.7273	NPC103387
Intermediate Similarity	0.7273	NPC121478
Intermediate Similarity	0.7273	NPC82426
Intermediate Similarity	0.7273	NPC103326
Intermediate Similarity	0.7273	NPC329319
Intermediate Similarity	0.7273	NPC323103
Intermediate Similarity	0.7266	NPC477359
Intermediate Similarity	0.7265	NPC210531
Intermediate Similarity	0.7258	NPC472706
Intermediate Similarity	0.7258	NPC276047
Intermediate Similarity	0.7258	NPC267733
Intermediate Similarity	0.7257	NPC31274
Intermediate Similarity	0.7257	NPC182549
Intermediate Similarity	0.7257	NPC114741
Intermediate Similarity	0.7248	NPC264728
Intermediate Similarity	0.7248	NPC94487
Intermediate Similarity	0.7241	NPC153053
Intermediate Similarity	0.7241	NPC87069
Intermediate Similarity	0.7236	NPC145287
Intermediate Similarity	0.7232	NPC37115
Intermediate Similarity	0.7232	NPC191215
Intermediate Similarity	0.7232	NPC136962
Intermediate Similarity	0.7232	NPC51174
Intermediate Similarity	0.7232	NPC329705
Intermediate Similarity	0.7232	NPC244933
Intermediate Similarity	0.7232	NPC274089
Intermediate Similarity	0.7232	NPC85560
Intermediate Similarity	0.7232	NPC474111
Intermediate Similarity	0.7228	NPC95965
Intermediate Similarity	0.7222	NPC120393
Intermediate Similarity	0.7222	NPC179411
Intermediate Similarity	0.7217	NPC234376
Intermediate Similarity	0.7213	NPC469927
Intermediate Similarity	0.7212	NPC84288
Intermediate Similarity	0.7207	NPC315794
Intermediate Similarity	0.7207	NPC242913
Intermediate Similarity	0.7207	NPC280616
Intermediate Similarity	0.7207	NPC171831
Intermediate Similarity	0.7203	NPC212891
Intermediate Similarity	0.7203	NPC105141
Intermediate Similarity	0.7203	NPC242764
Intermediate Similarity	0.7197	NPC242355
Intermediate Similarity	0.7196	NPC261947
Intermediate Similarity	0.7193	NPC326187
Intermediate Similarity	0.7179	NPC197513
Intermediate Similarity	0.7177	NPC470816
Intermediate Similarity	0.7172	NPC88735
Intermediate Similarity	0.7172	NPC316844
Intermediate Similarity	0.7168	NPC249811
Intermediate Similarity	0.7155	NPC265002
Intermediate Similarity	0.7143	NPC471926
Intermediate Similarity	0.7143	NPC76308
Intermediate Similarity	0.7143	NPC325295
Intermediate Similarity	0.7132	NPC322503
Intermediate Similarity	0.7132	NPC470143
Intermediate Similarity	0.713	NPC469890
Intermediate Similarity	0.713	NPC476003
Intermediate Similarity	0.713	NPC469891
Intermediate Similarity	0.713	NPC63345
Intermediate Similarity	0.713	NPC133308
Intermediate Similarity	0.713	NPC251579
Intermediate Similarity	0.713	NPC469892
Intermediate Similarity	0.713	NPC133135
Intermediate Similarity	0.712	NPC471929
Intermediate Similarity	0.712	NPC471930
Intermediate Similarity	0.712	NPC471935
Intermediate Similarity	0.7115	NPC9822
Intermediate Similarity	0.7115	NPC1793
Intermediate Similarity	0.7115	NPC220893
Intermediate Similarity	0.7107	NPC474223
Intermediate Similarity	0.7107	NPC190663
Intermediate Similarity	0.7107	NPC475827
Intermediate Similarity	0.7107	NPC133302
Intermediate Similarity	0.7105	NPC475282
Intermediate Similarity	0.7094	NPC172525
Intermediate Similarity	0.7091	NPC282895
Intermediate Similarity	0.7087	NPC475508
Intermediate Similarity	0.7087	NPC475452
Intermediate Similarity	0.7087	NPC42234
Intermediate Similarity	0.7087	NPC475671
Intermediate Similarity	0.708	NPC475203
Intermediate Similarity	0.708	NPC142326
Intermediate Similarity	0.708	NPC94751
Intermediate Similarity	0.708	NPC474376
Intermediate Similarity	0.708	NPC472316
Intermediate Similarity	0.708	NPC472315
Intermediate Similarity	0.7077	NPC472247
Intermediate Similarity	0.7075	NPC314690
Intermediate Similarity	0.7073	NPC273336
Intermediate Similarity	0.7073	NPC182333
Intermediate Similarity	0.7071	NPC121800
Intermediate Similarity	0.7071	NPC184030
Intermediate Similarity	0.7071	NPC164449
Intermediate Similarity	0.7069	NPC471188
Intermediate Similarity	0.7069	NPC321852
Intermediate Similarity	0.7064	NPC271475
Intermediate Similarity	0.7064	NPC229242
Intermediate Similarity	0.7063	NPC58061
Intermediate Similarity	0.7063	NPC472707
Intermediate Similarity	0.7063	NPC175333
Intermediate Similarity	0.7059	NPC471928
Intermediate Similarity	0.7059	NPC475710
Intermediate Similarity	0.7059	NPC470820
Intermediate Similarity	0.7059	NPC471925
Intermediate Similarity	0.7059	NPC471924
Intermediate Similarity	0.7059	NPC294134
Intermediate Similarity	0.7041	NPC224544
Intermediate Similarity	0.704	NPC275576
Intermediate Similarity	0.7037	NPC469893
Intermediate Similarity	0.7037	NPC30361
Intermediate Similarity	0.7034	NPC469509
Intermediate Similarity	0.703	NPC288903
Intermediate Similarity	0.703	NPC477770
Intermediate Similarity	0.703	NPC172984
Intermediate Similarity	0.7027	NPC474112
Intermediate Similarity	0.7027	NPC284477
Intermediate Similarity	0.7027	NPC304873
Intermediate Similarity	0.7019	NPC329064

Drug Structure

NPD5738 OpenBabel08211708292D 32 33 0 0 1 0 0 0 0 0999 V2000 -2.1759 -3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -4.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 -5.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -5.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1054 -6.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 -0.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 -7.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -7.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -4.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 -1.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -8.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 18 13 1 6 0 0 0 18 24 1 0 0 0 0 19 10 1 1 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 15 1 6 0 0 0 20 22 1 0 0 0 0 21 25 1 1 0 0 0 22 26 1 1 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 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	DIB018003
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5283081
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.22
ALogP	-1.8973
MLogP	3.44
XLogP	4.972
HDA	5
HBD	4
Rotatable Bonds	15
TPSA	97.99
RO5 Violation	1