NPASS drugs

Drug Information

Drug ID:	NPD6686
Drug Name:
Molecular Formula:	C26H40O8
Canonical SMILES:	OC[C@H]1OC(OC[C@]2(C)CCC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:	InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24?,25+,26+/m1/s1
Standard InCHIKey:	YGCYRQKJYWQXHG-GQBKZCKISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6686

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	151
0.1-0.2	727
0.2-0.3	2478
0.3-0.4	4504
0.4-0.5	8848
0.5-0.6	6285
0.6-0.7	4580
0.7-0.8	2859
0.8-0.85	426
0.85-0.9	25
0.9-0.95	4
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	NPC392
High Similarity	1.0	NPC219900
High Similarity	1.0	NPC177524
High Similarity	0.9252	NPC474483
High Similarity	0.9	NPC470312
High Similarity	0.9	NPC476127
High Similarity	0.9	NPC476150
High Similarity	0.8922	NPC121423
High Similarity	0.8824	NPC198992
High Similarity	0.8807	NPC471816
High Similarity	0.8796	NPC264153
High Similarity	0.875	NPC170084
High Similarity	0.875	NPC476204
High Similarity	0.8692	NPC83005
High Similarity	0.8667	NPC82251
High Similarity	0.8667	NPC239961
High Similarity	0.8649	NPC473828
High Similarity	0.8649	NPC473617
High Similarity	0.8641	NPC477717
High Similarity	0.8627	NPC70733
High Similarity	0.8627	NPC56071
High Similarity	0.8624	NPC474410
High Similarity	0.8624	NPC293658
High Similarity	0.8614	NPC143446
High Similarity	0.8598	NPC476759
High Similarity	0.8596	NPC27363
High Similarity	0.8559	NPC473968
High Similarity	0.8544	NPC477721
High Similarity	0.8544	NPC477716
High Similarity	0.8529	NPC475709
High Similarity	0.8519	NPC476766
High Similarity	0.8515	NPC108141
Intermediate Similarity	0.8496	NPC281840
Intermediate Similarity	0.8496	NPC48692
Intermediate Similarity	0.8476	NPC281378
Intermediate Similarity	0.8455	NPC473159
Intermediate Similarity	0.8455	NPC311592
Intermediate Similarity	0.8455	NPC75167
Intermediate Similarity	0.8448	NPC250556
Intermediate Similarity	0.8448	NPC469750
Intermediate Similarity	0.8447	NPC40182
Intermediate Similarity	0.8447	NPC198422
Intermediate Similarity	0.8411	NPC293512
Intermediate Similarity	0.8407	NPC475775
Intermediate Similarity	0.8407	NPC122971
Intermediate Similarity	0.8407	NPC476529
Intermediate Similarity	0.84	NPC477783
Intermediate Similarity	0.8393	NPC473405
Intermediate Similarity	0.8381	NPC223834
Intermediate Similarity	0.8381	NPC201191
Intermediate Similarity	0.8378	NPC472274
Intermediate Similarity	0.8378	NPC475163
Intermediate Similarity	0.8378	NPC181145
Intermediate Similarity	0.8376	NPC329784
Intermediate Similarity	0.8376	NPC471356
Intermediate Similarity	0.8376	NPC471357
Intermediate Similarity	0.8376	NPC146456
Intermediate Similarity	0.8376	NPC179412
Intermediate Similarity	0.8376	NPC117702
Intermediate Similarity	0.8376	NPC469757
Intermediate Similarity	0.8376	NPC240070
Intermediate Similarity	0.8364	NPC471967
Intermediate Similarity	0.8362	NPC318135
Intermediate Similarity	0.835	NPC309503
Intermediate Similarity	0.835	NPC125551
Intermediate Similarity	0.835	NPC477719
Intermediate Similarity	0.835	NPC91197
Intermediate Similarity	0.835	NPC477718
Intermediate Similarity	0.835	NPC239547
Intermediate Similarity	0.835	NPC96597
Intermediate Similarity	0.835	NPC155319
Intermediate Similarity	0.835	NPC278506
Intermediate Similarity	0.8349	NPC127153
Intermediate Similarity	0.8349	NPC235014
Intermediate Similarity	0.8333	NPC295389
Intermediate Similarity	0.8333	NPC109607
Intermediate Similarity	0.8333	NPC107338
Intermediate Similarity	0.8333	NPC473288
Intermediate Similarity	0.8333	NPC476765
Intermediate Similarity	0.8319	NPC471548
Intermediate Similarity	0.8319	NPC234522
Intermediate Similarity	0.8318	NPC85670
Intermediate Similarity	0.8318	NPC476762
Intermediate Similarity	0.8318	NPC476761
Intermediate Similarity	0.8318	NPC476760
Intermediate Similarity	0.8318	NPC218158
Intermediate Similarity	0.8317	NPC474835
Intermediate Similarity	0.8305	NPC311534
Intermediate Similarity	0.8305	NPC220838
Intermediate Similarity	0.8305	NPC45606
Intermediate Similarity	0.8304	NPC207637
Intermediate Similarity	0.8304	NPC193382
Intermediate Similarity	0.8304	NPC199428
Intermediate Similarity	0.8304	NPC99620
Intermediate Similarity	0.8304	NPC5311
Intermediate Similarity	0.8304	NPC310341
Intermediate Similarity	0.83	NPC477782
Intermediate Similarity	0.8291	NPC297950
Intermediate Similarity	0.8288	NPC157441
Intermediate Similarity	0.8286	NPC280991
Intermediate Similarity	0.8286	NPC11974
Intermediate Similarity	0.8286	NPC154127
Intermediate Similarity	0.8273	NPC263827
Intermediate Similarity	0.8273	NPC250481
Intermediate Similarity	0.8273	NPC285410
Intermediate Similarity	0.8269	NPC472015
Intermediate Similarity	0.8261	NPC202051
Intermediate Similarity	0.8257	NPC246205
Intermediate Similarity	0.8257	NPC137917
Intermediate Similarity	0.8257	NPC237503
Intermediate Similarity	0.8257	NPC306746
Intermediate Similarity	0.8257	NPC204407
Intermediate Similarity	0.8257	NPC206618
Intermediate Similarity	0.8257	NPC167383
Intermediate Similarity	0.8257	NPC57362
Intermediate Similarity	0.8252	NPC54731
Intermediate Similarity	0.8252	NPC234993
Intermediate Similarity	0.8252	NPC134072
Intermediate Similarity	0.8246	NPC477071
Intermediate Similarity	0.8246	NPC470914
Intermediate Similarity	0.8241	NPC187435
Intermediate Similarity	0.8241	NPC67321
Intermediate Similarity	0.8235	NPC469754
Intermediate Similarity	0.8235	NPC471352
Intermediate Similarity	0.8235	NPC469751
Intermediate Similarity	0.8235	NPC10823
Intermediate Similarity	0.8235	NPC284406
Intermediate Similarity	0.8235	NPC469752
Intermediate Similarity	0.8235	NPC2003
Intermediate Similarity	0.8235	NPC89514
Intermediate Similarity	0.8235	NPC471358
Intermediate Similarity	0.8235	NPC6108
Intermediate Similarity	0.8235	NPC125077
Intermediate Similarity	0.8235	NPC471361
Intermediate Similarity	0.8235	NPC471360
Intermediate Similarity	0.8235	NPC251866
Intermediate Similarity	0.8235	NPC70542
Intermediate Similarity	0.8235	NPC25701
Intermediate Similarity	0.8235	NPC471359
Intermediate Similarity	0.8235	NPC477722
Intermediate Similarity	0.8235	NPC140092
Intermediate Similarity	0.8235	NPC471407
Intermediate Similarity	0.8235	NPC219085
Intermediate Similarity	0.8235	NPC86159
Intermediate Similarity	0.8235	NPC188234
Intermediate Similarity	0.8235	NPC476966
Intermediate Similarity	0.8235	NPC17896
Intermediate Similarity	0.8235	NPC232785
Intermediate Similarity	0.8235	NPC197707
Intermediate Similarity	0.8235	NPC9499
Intermediate Similarity	0.8235	NPC469755
Intermediate Similarity	0.8235	NPC180079
Intermediate Similarity	0.8235	NPC469753
Intermediate Similarity	0.8235	NPC276838
Intermediate Similarity	0.8235	NPC329986
Intermediate Similarity	0.823	NPC471351
Intermediate Similarity	0.823	NPC158344
Intermediate Similarity	0.823	NPC309034
Intermediate Similarity	0.823	NPC157376
Intermediate Similarity	0.823	NPC50305
Intermediate Similarity	0.823	NPC99728
Intermediate Similarity	0.823	NPC471355
Intermediate Similarity	0.823	NPC77319
Intermediate Similarity	0.823	NPC152615
Intermediate Similarity	0.823	NPC203862
Intermediate Similarity	0.823	NPC87250
Intermediate Similarity	0.823	NPC244402
Intermediate Similarity	0.823	NPC27507
Intermediate Similarity	0.823	NPC34390
Intermediate Similarity	0.823	NPC473852
Intermediate Similarity	0.823	NPC84987
Intermediate Similarity	0.823	NPC93883
Intermediate Similarity	0.823	NPC474418
Intermediate Similarity	0.823	NPC471354
Intermediate Similarity	0.823	NPC142066
Intermediate Similarity	0.823	NPC243196
Intermediate Similarity	0.823	NPC196429
Intermediate Similarity	0.823	NPC471353
Intermediate Similarity	0.8224	NPC476764
Intermediate Similarity	0.8224	NPC476763
Intermediate Similarity	0.822	NPC470516
Intermediate Similarity	0.8214	NPC84949
Intermediate Similarity	0.8214	NPC31354
Intermediate Similarity	0.8214	NPC165439
Intermediate Similarity	0.8214	NPC74727
Intermediate Similarity	0.8214	NPC69576
Intermediate Similarity	0.8214	NPC471633
Intermediate Similarity	0.8208	NPC94919
Intermediate Similarity	0.8208	NPC134077
Intermediate Similarity	0.8208	NPC476769
Intermediate Similarity	0.8205	NPC469379
Intermediate Similarity	0.8205	NPC86346
Intermediate Similarity	0.8205	NPC75856
Intermediate Similarity	0.82	NPC174342
Intermediate Similarity	0.82	NPC251528
Intermediate Similarity	0.8198	NPC174836
Intermediate Similarity	0.8198	NPC470063
Intermediate Similarity	0.8198	NPC194951
Intermediate Similarity	0.8198	NPC12046
Intermediate Similarity	0.819	NPC476767

Drug Structure

NPD6686 OpenBabel08211710072D 38 41 0 0 1 0 0 0 0 0999 V2000 4.9641 0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 2.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.0981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3660 2.0981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8007 3.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2321 2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0575 4.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 3.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 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 -1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 32 1 0 0 0 0 13 27 1 0 0 0 0 14 25 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 23 1 0 0 0 0 17 26 1 6 0 0 0 18 13 1 6 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 25 1 6 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 1 0 0 0 21 22 1 0 0 0 0 21 29 1 6 0 0 0 22 24 1 0 0 0 0 22 30 1 1 0 0 0 23 31 2 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 25 2 1 1 0 0 0 26 3 1 6 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001620
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	45358137
ChEBI
CAS Number

Drug Properties

Molecular Weight	480.27
ALogP	-0.7356
MLogP	3.44
XLogP	3.792
HDA	8
HBD	4
Rotatable Bonds	13
TPSA	125.68
RO5 Violation	0