NPASS drugs

Drug Information

Drug ID:	NPD4265
Drug Name:
Molecular Formula:	C20H34O2
Canonical SMILES:	OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)CO)C
Standard InCHI:	InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-
Standard InCHIKey:	SUWYPNNPLSRNPS-UNTSEYQFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4265

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	44
0.1-0.2	2206
0.2-0.3	13106
0.3-0.4	9147
0.4-0.5	4447
0.5-0.6	1528
0.6-0.7	308
0.7-0.8	88
0.8-0.85	2
0.85-0.9	10
0.9-0.95	2
0.95-1	2

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	NPC140501
High Similarity	0.9524	NPC116934
High Similarity	0.9091	NPC160628
High Similarity	0.9048	NPC269823
High Similarity	0.8936	NPC474495
High Similarity	0.8936	NPC473672
High Similarity	0.8837	NPC213538
High Similarity	0.8837	NPC256766
High Similarity	0.8723	NPC474460
High Similarity	0.8571	NPC103213
High Similarity	0.8571	NPC29091
High Similarity	0.8571	NPC255042
High Similarity	0.8571	NPC182840
High Similarity	0.8571	NPC474496
Intermediate Similarity	0.8444	NPC138935
Intermediate Similarity	0.8125	NPC267110
Intermediate Similarity	0.7925	NPC268185
Intermediate Similarity	0.7907	NPC34873
Intermediate Similarity	0.7907	NPC40434
Intermediate Similarity	0.7843	NPC217188
Intermediate Similarity	0.7778	NPC226848
Intermediate Similarity	0.7727	NPC15934
Intermediate Similarity	0.7647	NPC35756
Intermediate Similarity	0.7636	NPC475931
Intermediate Similarity	0.7636	NPC122239
Intermediate Similarity	0.76	NPC291437
Intermediate Similarity	0.76	NPC26960
Intermediate Similarity	0.76	NPC328784
Intermediate Similarity	0.76	NPC182102
Intermediate Similarity	0.7547	NPC329686
Intermediate Similarity	0.75	NPC76976
Intermediate Similarity	0.75	NPC24824
Intermediate Similarity	0.75	NPC165651
Intermediate Similarity	0.75	NPC210560
Intermediate Similarity	0.7455	NPC181872
Intermediate Similarity	0.7451	NPC151782
Intermediate Similarity	0.7451	NPC59408
Intermediate Similarity	0.7451	NPC129263
Intermediate Similarity	0.7451	NPC71053
Intermediate Similarity	0.74	NPC153538
Intermediate Similarity	0.7358	NPC49059
Intermediate Similarity	0.7358	NPC473532
Intermediate Similarity	0.7358	NPC256209
Intermediate Similarity	0.7358	NPC110732
Intermediate Similarity	0.7347	NPC308331
Intermediate Similarity	0.7255	NPC72699
Intermediate Similarity	0.7255	NPC20934
Intermediate Similarity	0.7255	NPC288381
Intermediate Similarity	0.7255	NPC225974
Intermediate Similarity	0.7234	NPC194586
Intermediate Similarity	0.7234	NPC68889
Intermediate Similarity	0.7234	NPC304151
Intermediate Similarity	0.7234	NPC209279
Intermediate Similarity	0.7234	NPC180871
Intermediate Similarity	0.7234	NPC67761
Intermediate Similarity	0.7234	NPC88079
Intermediate Similarity	0.7234	NPC108494
Intermediate Similarity	0.7234	NPC206906
Intermediate Similarity	0.7234	NPC51758
Intermediate Similarity	0.7222	NPC477725
Intermediate Similarity	0.7222	NPC148163
Intermediate Similarity	0.7222	NPC251666
Intermediate Similarity	0.7222	NPC232247
Intermediate Similarity	0.7222	NPC148216
Intermediate Similarity	0.7222	NPC281590
Intermediate Similarity	0.7222	NPC473721
Intermediate Similarity	0.7222	NPC473896
Intermediate Similarity	0.7222	NPC473725
Intermediate Similarity	0.7222	NPC475353
Intermediate Similarity	0.7222	NPC227135
Intermediate Similarity	0.7222	NPC130209
Intermediate Similarity	0.7222	NPC473910
Intermediate Similarity	0.7222	NPC477726
Intermediate Similarity	0.7222	NPC473735
Intermediate Similarity	0.7209	NPC58957
Intermediate Similarity	0.72	NPC318549
Intermediate Similarity	0.717	NPC34577
Intermediate Similarity	0.7143	NPC223679
Intermediate Similarity	0.7143	NPC155025
Intermediate Similarity	0.7143	NPC269074
Intermediate Similarity	0.7115	NPC244038
Intermediate Similarity	0.7115	NPC93639
Intermediate Similarity	0.7091	NPC473847
Intermediate Similarity	0.7091	NPC470968
Intermediate Similarity	0.7091	NPC471960
Intermediate Similarity	0.7091	NPC161838
Intermediate Similarity	0.7091	NPC475384
Intermediate Similarity	0.7091	NPC470967
Intermediate Similarity	0.7091	NPC470966
Intermediate Similarity	0.7091	NPC48891
Intermediate Similarity	0.7091	NPC477661
Intermediate Similarity	0.7091	NPC470969
Intermediate Similarity	0.7083	NPC252978
Intermediate Similarity	0.7059	NPC85079
Intermediate Similarity	0.7059	NPC31194
Intermediate Similarity	0.7059	NPC62755
Intermediate Similarity	0.7059	NPC248884
Intermediate Similarity	0.7037	NPC189677
Intermediate Similarity	0.7018	NPC322002
Intermediate Similarity	0.7	NPC35141
Intermediate Similarity	0.7	NPC308844
Intermediate Similarity	0.7	NPC180575
Intermediate Similarity	0.7	NPC124183
Intermediate Similarity	0.7	NPC282760
Remote Similarity	0.6977	NPC250734
Remote Similarity	0.6964	NPC470970
Remote Similarity	0.6964	NPC52012
Remote Similarity	0.6964	NPC71755
Remote Similarity	0.6964	NPC249850
Remote Similarity	0.6964	NPC135863
Remote Similarity	0.6964	NPC293437
Remote Similarity	0.6964	NPC129150
Remote Similarity	0.6939	NPC6963
Remote Similarity	0.6939	NPC108195
Remote Similarity	0.6939	NPC304079
Remote Similarity	0.6923	NPC199286
Remote Similarity	0.6923	NPC249670
Remote Similarity	0.6923	NPC474642
Remote Similarity	0.6923	NPC471281
Remote Similarity	0.6923	NPC477727
Remote Similarity	0.6923	NPC473913
Remote Similarity	0.6909	NPC298299
Remote Similarity	0.6909	NPC317899
Remote Similarity	0.6897	NPC130807
Remote Similarity	0.6897	NPC66020
Remote Similarity	0.6897	NPC240506
Remote Similarity	0.6897	NPC99487
Remote Similarity	0.6897	NPC471081
Remote Similarity	0.6897	NPC327112
Remote Similarity	0.6875	NPC46248
Remote Similarity	0.6875	NPC249801
Remote Similarity	0.6842	NPC254095
Remote Similarity	0.6809	NPC56917
Remote Similarity	0.68	NPC221379
Remote Similarity	0.68	NPC276825
Remote Similarity	0.6792	NPC197272
Remote Similarity	0.6792	NPC170776
Remote Similarity	0.6792	NPC55383
Remote Similarity	0.6792	NPC165447
Remote Similarity	0.6792	NPC76198
Remote Similarity	0.6792	NPC329608
Remote Similarity	0.6792	NPC471959
Remote Similarity	0.6792	NPC89824
Remote Similarity	0.6792	NPC294278
Remote Similarity	0.6792	NPC224148
Remote Similarity	0.6792	NPC256656
Remote Similarity	0.6792	NPC477723
Remote Similarity	0.6792	NPC9273
Remote Similarity	0.6792	NPC475477
Remote Similarity	0.6786	NPC472808
Remote Similarity	0.6786	NPC324224
Remote Similarity	0.678	NPC55376
Remote Similarity	0.678	NPC29468
Remote Similarity	0.678	NPC321867
Remote Similarity	0.678	NPC68679
Remote Similarity	0.678	NPC207007
Remote Similarity	0.6774	NPC68703
Remote Similarity	0.6774	NPC73603
Remote Similarity	0.6774	NPC69649
Remote Similarity	0.6774	NPC259299
Remote Similarity	0.6731	NPC471280
Remote Similarity	0.6731	NPC471276
Remote Similarity	0.6731	NPC302310
Remote Similarity	0.6731	NPC125122
Remote Similarity	0.6731	NPC471275
Remote Similarity	0.6724	NPC278202
Remote Similarity	0.6724	NPC322186
Remote Similarity	0.6721	NPC19569
Remote Similarity	0.6667	NPC472445
Remote Similarity	0.6667	NPC242117
Remote Similarity	0.6667	NPC188596
Remote Similarity	0.6667	NPC294938
Remote Similarity	0.6667	NPC197467
Remote Similarity	0.6667	NPC224532
Remote Similarity	0.6667	NPC142092
Remote Similarity	0.6667	NPC19834
Remote Similarity	0.6667	NPC11130
Remote Similarity	0.6667	NPC305698
Remote Similarity	0.6667	NPC469713
Remote Similarity	0.6667	NPC79544
Remote Similarity	0.6667	NPC473508
Remote Similarity	0.6667	NPC55063
Remote Similarity	0.6667	NPC68110
Remote Similarity	0.661	NPC258788
Remote Similarity	0.6607	NPC474644
Remote Similarity	0.6607	NPC242930
Remote Similarity	0.6604	NPC329773
Remote Similarity	0.66	NPC101616
Remote Similarity	0.66	NPC12907
Remote Similarity	0.6562	NPC239373
Remote Similarity	0.6562	NPC329989
Remote Similarity	0.6557	NPC309300
Remote Similarity	0.6557	NPC300593
Remote Similarity	0.6557	NPC110241
Remote Similarity	0.6552	NPC21946
Remote Similarity	0.6545	NPC477724
Remote Similarity	0.6545	NPC26102
Remote Similarity	0.6545	NPC187361
Remote Similarity	0.6545	NPC61177
Remote Similarity	0.6538	NPC91495

Drug Structure

NPD4265 OpenBabel08211704332D 24 23 0 0 0 0 0 0 0 0999 V2000 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 6.0622 2.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 2.5981 1.5000 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 0.0000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 -4.3301 -0.5000 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 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 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 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001516
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282197
ChEBI
CAS Number

Drug Properties

Molecular Weight	306.26
ALogP	3.7134
MLogP	3.44
XLogP	4.287
HDA	2
HBD	2
Rotatable Bonds	17
TPSA	40.46
RO5 Violation	1