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 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	327
0.1-0.2	3048
0.2-0.3	10903
0.3-0.4	7230
0.4-0.5	6618
0.5-0.6	2185
0.6-0.7	436
0.7-0.8	115
0.8-0.85	18
0.85-0.9	4
0.9-0.95	2
0.95-1	4

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC320588
High Similarity	1.0	NPC469937
High Similarity	1.0	NPC53463
High Similarity	1.0	NPC23155
High Similarity	0.9091	NPC470363
High Similarity	0.9	NPC26253
High Similarity	0.8824	NPC55678
High Similarity	0.88	NPC106872
High Similarity	0.86	NPC324004
High Similarity	0.86	NPC328497

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

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
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