NPASS drugs

Drug Information

Drug ID:	NPD4822
Drug Name:
Molecular Formula:	C21H36O5
Canonical SMILES:	CCCCC[C@@](/C=CC1[C@@H](O)C[C@H]([C@H]1C/C=C/CCCC(=O)O)O)(O)C
Standard InCHI:	InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5+,14-12-/t16-,17?,18+,19-,21-/m0/s1
Standard InCHIKey:	DLJKPYFALUEJCK-ZZYZZSCNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4822

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	96
0.1-0.2	648
0.2-0.3	3358
0.3-0.4	10140
0.4-0.5	7029
0.5-0.6	5412
0.6-0.7	3900
0.7-0.8	293
0.8-0.85	2
0.85-0.9	6
0.9-0.95	1
0.95-1	5

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	0.973	NPC27949
High Similarity	0.973	NPC39547
High Similarity	0.973	NPC260814
High Similarity	0.973	NPC323249
High Similarity	0.9605	NPC88735
High Similarity	0.9351	NPC316844
High Similarity	0.875	NPC7414
High Similarity	0.8701	NPC279537
High Similarity	0.8675	NPC316629
High Similarity	0.8625	NPC47031
High Similarity	0.8608	NPC201225
High Similarity	0.85	NPC115418
Intermediate Similarity	0.8026	NPC224532
Intermediate Similarity	0.8025	NPC192006
Intermediate Similarity	0.7901	NPC281296
Intermediate Similarity	0.7901	NPC476439
Intermediate Similarity	0.7805	NPC121200
Intermediate Similarity	0.7738	NPC191711
Intermediate Similarity	0.7722	NPC319163
Intermediate Similarity	0.7722	NPC67076
Intermediate Similarity	0.7711	NPC226226
Intermediate Similarity	0.7711	NPC55304
Intermediate Similarity	0.7711	NPC164308
Intermediate Similarity	0.7684	NPC118405
Intermediate Similarity	0.7667	NPC45269
Intermediate Similarity	0.7654	NPC113639
Intermediate Similarity	0.7654	NPC199445
Intermediate Similarity	0.7647	NPC474252
Intermediate Similarity	0.764	NPC155479
Intermediate Similarity	0.7634	NPC161493
Intermediate Similarity	0.7634	NPC107243
Intermediate Similarity	0.7609	NPC213698
Intermediate Similarity	0.7609	NPC54905
Intermediate Similarity	0.7609	NPC314009
Intermediate Similarity	0.7609	NPC170120
Intermediate Similarity	0.7595	NPC4299
Intermediate Similarity	0.7561	NPC469514
Intermediate Similarity	0.7556	NPC472466
Intermediate Similarity	0.7556	NPC473448
Intermediate Similarity	0.7529	NPC112868
Intermediate Similarity	0.7529	NPC472471
Intermediate Similarity	0.7529	NPC52861
Intermediate Similarity	0.7529	NPC470241
Intermediate Similarity	0.7527	NPC213078
Intermediate Similarity	0.75	NPC127019
Intermediate Similarity	0.75	NPC477668
Intermediate Similarity	0.75	NPC475210
Intermediate Similarity	0.75	NPC7165
Intermediate Similarity	0.75	NPC476982
Intermediate Similarity	0.7473	NPC472468
Intermediate Similarity	0.7471	NPC295799
Intermediate Similarity	0.7471	NPC476804
Intermediate Similarity	0.747	NPC474278
Intermediate Similarity	0.7468	NPC101622
Intermediate Similarity	0.7447	NPC57416
Intermediate Similarity	0.7447	NPC469432
Intermediate Similarity	0.7447	NPC87090
Intermediate Similarity	0.7444	NPC477215
Intermediate Similarity	0.7444	NPC476388
Intermediate Similarity	0.7442	NPC89555
Intermediate Similarity	0.7439	NPC60718
Intermediate Similarity	0.7436	NPC99619
Intermediate Similarity	0.7436	NPC26500
Intermediate Similarity	0.7419	NPC52044
Intermediate Similarity	0.7419	NPC472469
Intermediate Similarity	0.7419	NPC67584
Intermediate Similarity	0.7416	NPC312215
Intermediate Similarity	0.7416	NPC128644
Intermediate Similarity	0.7396	NPC150923
Intermediate Similarity	0.7391	NPC125180
Intermediate Similarity	0.7391	NPC243866
Intermediate Similarity	0.7386	NPC269638
Intermediate Similarity	0.7386	NPC255307
Intermediate Similarity	0.7381	NPC172066
Intermediate Similarity	0.7375	NPC318766
Intermediate Similarity	0.7368	NPC221615
Intermediate Similarity	0.7363	NPC46281
Intermediate Similarity	0.7356	NPC69469
Intermediate Similarity	0.7356	NPC477667
Intermediate Similarity	0.7356	NPC472473
Intermediate Similarity	0.7349	NPC474447
Intermediate Similarity	0.7349	NPC310643
Intermediate Similarity	0.7342	NPC209327
Intermediate Similarity	0.7342	NPC273508
Intermediate Similarity	0.734	NPC155676
Intermediate Similarity	0.7333	NPC294480
Intermediate Similarity	0.7333	NPC48866
Intermediate Similarity	0.7333	NPC247406
Intermediate Similarity	0.7326	NPC325031
Intermediate Similarity	0.7312	NPC472467
Intermediate Similarity	0.7303	NPC116575
Intermediate Similarity	0.7303	NPC184461
Intermediate Similarity	0.7303	NPC475461
Intermediate Similarity	0.7303	NPC212843
Intermediate Similarity	0.7303	NPC305475
Intermediate Similarity	0.7294	NPC471537
Intermediate Similarity	0.7294	NPC471890
Intermediate Similarity	0.7294	NPC84185
Intermediate Similarity	0.7294	NPC66677
Intermediate Similarity	0.7284	NPC472254
Intermediate Similarity	0.7284	NPC126061
Intermediate Similarity	0.7283	NPC475925
Intermediate Similarity	0.7273	NPC141193
Intermediate Similarity	0.7273	NPC191476
Intermediate Similarity	0.7273	NPC114979
Intermediate Similarity	0.7273	NPC474776
Intermediate Similarity	0.7273	NPC165064
Intermediate Similarity	0.7273	NPC96259
Intermediate Similarity	0.7262	NPC40049
Intermediate Similarity	0.7262	NPC84360
Intermediate Similarity	0.7262	NPC107668
Intermediate Similarity	0.7253	NPC257485
Intermediate Similarity	0.7253	NPC2983
Intermediate Similarity	0.7253	NPC310236
Intermediate Similarity	0.725	NPC470436
Intermediate Similarity	0.7245	NPC183570
Intermediate Similarity	0.7241	NPC472465
Intermediate Similarity	0.7237	NPC321838
Intermediate Similarity	0.7234	NPC304886
Intermediate Similarity	0.7234	NPC20546
Intermediate Similarity	0.7229	NPC329852
Intermediate Similarity	0.7222	NPC477959
Intermediate Similarity	0.7222	NPC237540
Intermediate Similarity	0.7222	NPC86005
Intermediate Similarity	0.7222	NPC475405
Intermediate Similarity	0.7216	NPC477356
Intermediate Similarity	0.7216	NPC477950
Intermediate Similarity	0.7215	NPC73603
Intermediate Similarity	0.7204	NPC472942
Intermediate Similarity	0.72	NPC475931
Intermediate Similarity	0.72	NPC122239
Intermediate Similarity	0.72	NPC42847
Intermediate Similarity	0.72	NPC64844
Intermediate Similarity	0.7195	NPC167145
Intermediate Similarity	0.7195	NPC470435
Intermediate Similarity	0.7195	NPC474543
Intermediate Similarity	0.7195	NPC238425
Intermediate Similarity	0.7195	NPC472018
Intermediate Similarity	0.7195	NPC477085
Intermediate Similarity	0.7191	NPC329738
Intermediate Similarity	0.7191	NPC125290
Intermediate Similarity	0.7191	NPC165162
Intermediate Similarity	0.7191	NPC471344
Intermediate Similarity	0.7188	NPC186810
Intermediate Similarity	0.7188	NPC166745
Intermediate Similarity	0.7188	NPC197386
Intermediate Similarity	0.7188	NPC235464
Intermediate Similarity	0.7188	NPC48647
Intermediate Similarity	0.7188	NPC477355
Intermediate Similarity	0.7179	NPC255863
Intermediate Similarity	0.7179	NPC245947
Intermediate Similarity	0.7179	NPC136164
Intermediate Similarity	0.7176	NPC267231
Intermediate Similarity	0.7176	NPC127526
Intermediate Similarity	0.7176	NPC231739
Intermediate Similarity	0.7176	NPC218817
Intermediate Similarity	0.7176	NPC11796
Intermediate Similarity	0.7174	NPC475855
Intermediate Similarity	0.7174	NPC469368
Intermediate Similarity	0.7174	NPC123854
Intermediate Similarity	0.7174	NPC320026
Intermediate Similarity	0.7172	NPC309190
Intermediate Similarity	0.7159	NPC476983
Intermediate Similarity	0.7159	NPC169575
Intermediate Similarity	0.7159	NPC40746
Intermediate Similarity	0.7159	NPC473390
Intermediate Similarity	0.7159	NPC128246
Intermediate Similarity	0.7159	NPC131669
Intermediate Similarity	0.7159	NPC474809
Intermediate Similarity	0.7158	NPC24956
Intermediate Similarity	0.7158	NPC18019
Intermediate Similarity	0.7143	NPC195290
Intermediate Similarity	0.7143	NPC469646
Intermediate Similarity	0.7143	NPC476805
Intermediate Similarity	0.7143	NPC249889
Intermediate Similarity	0.7143	NPC61863
Intermediate Similarity	0.7143	NPC214714
Intermediate Similarity	0.7143	NPC183546
Intermediate Similarity	0.7143	NPC200672
Intermediate Similarity	0.7143	NPC12740
Intermediate Similarity	0.7143	NPC475956
Intermediate Similarity	0.7143	NPC252242
Intermediate Similarity	0.7143	NPC193843
Intermediate Similarity	0.7143	NPC476803
Intermediate Similarity	0.7143	NPC110461
Intermediate Similarity	0.7143	NPC204450
Intermediate Similarity	0.7143	NPC475712
Intermediate Similarity	0.7128	NPC470010
Intermediate Similarity	0.7128	NPC262133
Intermediate Similarity	0.7128	NPC323008
Intermediate Similarity	0.7128	NPC470013
Intermediate Similarity	0.7128	NPC198853
Intermediate Similarity	0.7126	NPC78677
Intermediate Similarity	0.7126	NPC24417
Intermediate Similarity	0.7126	NPC59994
Intermediate Similarity	0.7126	NPC315731
Intermediate Similarity	0.7126	NPC474894
Intermediate Similarity	0.7111	NPC473226
Intermediate Similarity	0.7111	NPC476104
Intermediate Similarity	0.7108	NPC471659

Drug Structure

NPD4822 OpenBabel08211705272D 30 30 0 0 1 0 0 0 0 0999 V2000 -5.0703 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 1.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6938 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1006 1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -0.7420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5691 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 1.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 2.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 -1.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 3.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 -2.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 10 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 1 0 0 0 19 23 1 1 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 2 1 6 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001215
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6434572
ChEBI
CAS Number

Drug Properties

Molecular Weight	368.26
ALogP	-2.0238
MLogP	3.22
XLogP	3.313
HDA	5
HBD	4
Rotatable Bonds	18
TPSA	97.99
RO5 Violation	1