NPASS drugs

Drug Information

Drug ID:	NPD3728
Drug Name:	Monoctanoin
Molecular Formula:	C19H36O5.C13H26O4.C11H22O4.C3H8O3
Canonical SMILES:	OCC(CO)O.CCCCCCCC(=O)OCC(CO)O.CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)CO.CCCCCCCCCC(=O)OCC(CO)O
Standard InCHI:	"InChI=1S/C19H36O5.C13H26O4.C11H22O4.C3H8O3/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14;1-2-3-4-5-6-7-11(14)15-9-10(13)8-12;4-1-3(6)2-5/h17,20H,3-16H2,1-2H3;12,14-15H,2-11H2,1H3;10,12-13H,2-9H2,1H3;3-6H,1-2H2"
Standard InCHIKey:	YTORMSBGFMQNEO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3728

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	60696
0.1-0.2	129470
0.2-0.3	18551
0.3-0.4	1862
0.4-0.5	615
0.5-0.6	0
0.6-0.7	77
0.7-0.8	102
0.8-0.85	0
0.85-0.9	21
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8611	NPC329421
High Similarity	0.8611	NPC328523
High Similarity	0.8611	NPC329207
High Similarity	0.8611	NPC322539
High Similarity	0.8611	NPC322767
High Similarity	0.8611	NPC326756
High Similarity	0.8611	NPC325881
High Similarity	0.8611	NPC328986
High Similarity	0.8611	NPC322759
High Similarity	0.8611	NPC322867
High Similarity	0.8611	NPC324527
High Similarity	0.8611	NPC326132
High Similarity	0.8611	NPC318236
High Similarity	0.8611	NPC327556
High Similarity	0.8611	NPC250957
High Similarity	0.8611	NPC326160
High Similarity	0.8611	NPC30256
High Similarity	0.8611	NPC325192
High Similarity	0.8611	NPC324747
High Similarity	0.8611	NPC320961
High Similarity	0.8611	NPC321739
Intermediate Similarity	0.7381	NPC322275
Intermediate Similarity	0.7381	NPC320716
Intermediate Similarity	0.7381	NPC327048
Intermediate Similarity	0.7381	NPC329571
Intermediate Similarity	0.7381	NPC319770
Intermediate Similarity	0.7381	NPC135825
Intermediate Similarity	0.7381	NPC327319
Intermediate Similarity	0.7381	NPC329448
Intermediate Similarity	0.7381	NPC318213
Intermediate Similarity	0.7381	NPC317427
Intermediate Similarity	0.7381	NPC316886
Intermediate Similarity	0.7381	NPC316700
Intermediate Similarity	0.7381	NPC319771
Intermediate Similarity	0.7381	NPC316498
Intermediate Similarity	0.7381	NPC317266
Intermediate Similarity	0.7381	NPC328888
Intermediate Similarity	0.7381	NPC322760
Intermediate Similarity	0.7381	NPC326549
Intermediate Similarity	0.7381	NPC326641
Intermediate Similarity	0.7381	NPC327502
Intermediate Similarity	0.7381	NPC318780
Intermediate Similarity	0.7381	NPC323184
Intermediate Similarity	0.7381	NPC324507
Intermediate Similarity	0.7381	NPC318489
Intermediate Similarity	0.7381	NPC323309
Intermediate Similarity	0.7381	NPC320217
Intermediate Similarity	0.7381	NPC222831
Intermediate Similarity	0.7381	NPC326094
Intermediate Similarity	0.7381	NPC329057
Intermediate Similarity	0.7381	NPC318964
Intermediate Similarity	0.7381	NPC317939
Intermediate Similarity	0.7381	NPC48218
Intermediate Similarity	0.7381	NPC322290
Intermediate Similarity	0.7381	NPC327531
Intermediate Similarity	0.7381	NPC141481
Intermediate Similarity	0.7381	NPC323134
Intermediate Similarity	0.7381	NPC316555
Intermediate Similarity	0.7381	NPC321893
Intermediate Similarity	0.7381	NPC322991
Intermediate Similarity	0.7381	NPC323398
Intermediate Similarity	0.7381	NPC319849
Intermediate Similarity	0.7381	NPC320128
Intermediate Similarity	0.7381	NPC322549
Intermediate Similarity	0.7381	NPC329081
Intermediate Similarity	0.7381	NPC323000
Intermediate Similarity	0.7381	NPC316470
Intermediate Similarity	0.7381	NPC325631
Intermediate Similarity	0.7381	NPC317811
Intermediate Similarity	0.7381	NPC323399
Intermediate Similarity	0.7381	NPC328959
Intermediate Similarity	0.7381	NPC326892
Intermediate Similarity	0.7381	NPC327780
Intermediate Similarity	0.7381	NPC324080
Intermediate Similarity	0.7381	NPC321676
Intermediate Similarity	0.7381	NPC325781
Intermediate Similarity	0.7381	NPC323380
Intermediate Similarity	0.7381	NPC327659
Intermediate Similarity	0.7381	NPC321375
Intermediate Similarity	0.7381	NPC319306
Intermediate Similarity	0.7381	NPC317316
Intermediate Similarity	0.7381	NPC327875
Intermediate Similarity	0.7381	NPC324901
Intermediate Similarity	0.7381	NPC464342
Intermediate Similarity	0.7381	NPC324435
Intermediate Similarity	0.7381	NPC328691
Intermediate Similarity	0.7381	NPC322936
Intermediate Similarity	0.7381	NPC327720
Intermediate Similarity	0.7381	NPC328272
Intermediate Similarity	0.7381	NPC329023
Intermediate Similarity	0.7381	NPC329183
Intermediate Similarity	0.7381	NPC319679
Intermediate Similarity	0.7381	NPC319816
Intermediate Similarity	0.7381	NPC325666
Intermediate Similarity	0.7381	NPC319523
Intermediate Similarity	0.7381	NPC328044
Intermediate Similarity	0.7381	NPC324013
Intermediate Similarity	0.7381	NPC319239
Intermediate Similarity	0.7381	NPC328795
Intermediate Similarity	0.7381	NPC326647
Intermediate Similarity	0.7381	NPC328398
Intermediate Similarity	0.7222	NPC488257
Intermediate Similarity	0.7222	NPC469937
Intermediate Similarity	0.7222	NPC94699
Intermediate Similarity	0.7222	NPC221752
Intermediate Similarity	0.7222	NPC215646
Intermediate Similarity	0.7222	NPC72827
Intermediate Similarity	0.7222	NPC115835
Intermediate Similarity	0.7222	NPC320588
Intermediate Similarity	0.7222	NPC201197
Intermediate Similarity	0.7222	NPC53463
Intermediate Similarity	0.7222	NPC7363
Intermediate Similarity	0.7222	NPC46164
Intermediate Similarity	0.7222	NPC155592
Intermediate Similarity	0.7222	NPC322214
Intermediate Similarity	0.7222	NPC505298
Intermediate Similarity	0.7222	NPC512782
Intermediate Similarity	0.7222	NPC579881
Intermediate Similarity	0.7222	NPC581203
Intermediate Similarity	0.7222	NPC606022
Intermediate Similarity	0.7222	NPC607771
Intermediate Similarity	0.7143	NPC320354
Intermediate Similarity	0.7027	NPC322924
Remote Similarity	0.6889	NPC324180
Remote Similarity	0.6889	NPC325408
Remote Similarity	0.6889	NPC326439
Remote Similarity	0.6889	NPC324121
Remote Similarity	0.6889	NPC322226
Remote Similarity	0.6889	NPC320930
Remote Similarity	0.6889	NPC317172
Remote Similarity	0.6889	NPC320938
Remote Similarity	0.6889	NPC320295
Remote Similarity	0.6889	NPC322089
Remote Similarity	0.6889	NPC321265
Remote Similarity	0.6889	NPC324510
Remote Similarity	0.6889	NPC316583
Remote Similarity	0.6889	NPC324956
Remote Similarity	0.6889	NPC473559
Remote Similarity	0.6889	NPC317152
Remote Similarity	0.6889	NPC318910
Remote Similarity	0.6889	NPC322258
Remote Similarity	0.6889	NPC317499
Remote Similarity	0.6889	NPC316578
Remote Similarity	0.6889	NPC323492
Remote Similarity	0.6889	NPC328828
Remote Similarity	0.6889	NPC327752
Remote Similarity	0.6889	NPC326804
Remote Similarity	0.6889	NPC328424
Remote Similarity	0.6889	NPC318726
Remote Similarity	0.6889	NPC324878
Remote Similarity	0.6889	NPC323978
Remote Similarity	0.6889	NPC318830
Remote Similarity	0.6889	NPC317891
Remote Similarity	0.6889	NPC318933
Remote Similarity	0.6889	NPC319198
Remote Similarity	0.6889	NPC319768
Remote Similarity	0.6889	NPC327919
Remote Similarity	0.6889	NPC323397
Remote Similarity	0.6889	NPC318683
Remote Similarity	0.6889	NPC319096
Remote Similarity	0.6889	NPC320794
Remote Similarity	0.6889	NPC319112
Remote Similarity	0.6889	NPC324981
Remote Similarity	0.6889	NPC325884
Remote Similarity	0.6889	NPC323586
Remote Similarity	0.6889	NPC322889
Remote Similarity	0.6889	NPC327657
Remote Similarity	0.6889	NPC325000
Remote Similarity	0.6889	NPC318983
Remote Similarity	0.6889	NPC320322
Remote Similarity	0.6889	NPC324376
Remote Similarity	0.6889	NPC324177
Remote Similarity	0.6889	NPC319848
Remote Similarity	0.6889	NPC323865
Remote Similarity	0.6889	NPC317546
Remote Similarity	0.6889	NPC320474
Remote Similarity	0.6889	NPC324232
Remote Similarity	0.6889	NPC324743
Remote Similarity	0.6889	NPC319084
Remote Similarity	0.6889	NPC326300
Remote Similarity	0.6889	NPC325647
Remote Similarity	0.6889	NPC327037
Remote Similarity	0.6889	NPC323191
Remote Similarity	0.6889	NPC319504
Remote Similarity	0.6889	NPC317301
Remote Similarity	0.6889	NPC325630
Remote Similarity	0.6889	NPC323950
Remote Similarity	0.6889	NPC329367
Remote Similarity	0.6889	NPC322485
Remote Similarity	0.6889	NPC8767
Remote Similarity	0.6889	NPC320851
Remote Similarity	0.6889	NPC329102
Remote Similarity	0.6889	NPC325575
Remote Similarity	0.6889	NPC327306
Remote Similarity	0.6889	NPC328260
Remote Similarity	0.6889	NPC319360
Remote Similarity	0.6889	NPC321776
Remote Similarity	0.6889	NPC320390
Remote Similarity	0.6889	NPC319703
Remote Similarity	0.6889	NPC317338

Drug Structure

NPD3728 OpenBabel08211703112D 70 66 0 0 1 0 0 0 0 0999 V2000 14.3564 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -10.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6865 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8205 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9545 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0885 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2224 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6244 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4904 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6244 -10.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.3564 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4904 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3564 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 63 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 37 1 0 0 0 0 34 36 1 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 41 1 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 52 1 0 0 0 0 49 51 1 0 0 0 0 49 53 1 0 0 0 0 50 51 1 0 0 0 0 50 56 1 0 0 0 0 51 54 1 0 0 0 0 52 55 2 0 0 0 0 52 56 1 0 0 0 0 53 66 1 0 0 0 0 54 67 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 58 59 1 0 0 0 0 58 61 1 0 0 0 0 59 62 1 0 0 0 0 60 68 1 0 0 0 0 61 69 1 0 0 0 0 62 70 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	344.26
ALogP	-3.3775
MLogP	3
XLogP	5.796
HDA	5
HBD	1
Rotatable Bonds	21
TPSA	72.83
RO5 Violation	2