NPASS drugs

Drug Information

Drug ID:	NPD6698
Drug Name:	Mupirocin
Molecular Formula:	C26H44O9
Canonical SMILES:	OC(=O)CCCCCCCCOC(=O)/C=C(/C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C[C@@H]1O[C@H]1[C@H]([C@@H](O)C)C)C
Standard InCHI:	InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
Standard InCHIKey:	MINDHVHHQZYEEK-HBBNESRFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6698

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	120
0.1-0.2	716
0.2-0.3	2546
0.3-0.4	4614
0.4-0.5	10904
0.5-0.6	5905
0.6-0.7	4545
0.7-0.8	1374
0.8-0.85	161
0.85-0.9	5
0.9-0.95	0
0.95-1	0

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8617	NPC161855
High Similarity	0.8602	NPC476315
High Similarity	0.8602	NPC279621
High Similarity	0.8526	NPC475053
High Similarity	0.8511	NPC40812
Intermediate Similarity	0.8495	NPC270013
Intermediate Similarity	0.8495	NPC471141
Intermediate Similarity	0.8495	NPC36954
Intermediate Similarity	0.8495	NPC14961
Intermediate Similarity	0.8478	NPC238090

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Drug Structure

NPD6698 OpenBabel08211710072D 39 40 0 0 1 0 0 0 0 0999 V2000 5.6962 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3660 -2.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 0.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0885 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.1340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 0.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5000 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9545 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.8660 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 0.3660 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8205 0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 4 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 22 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 17 2 1 6 0 0 0 17 18 1 0 0 0 0 18 3 1 1 0 0 0 18 27 1 0 0 0 0 19 14 1 6 0 0 0 19 24 1 0 0 0 0 20 12 1 6 0 0 0 20 25 1 0 0 0 0 20 34 1 0 0 0 0 21 14 1 1 0 0 0 21 26 1 0 0 0 0 21 35 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 1 0 0 0 25 32 1 1 0 0 0 26 17 1 6 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 29 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000711
DrugBank	DB00410
ChEMBL	CHEMBL719
IUPHAR/BPS
PharmaGKB	PA164764568
KEGG Drug	D01076
PubChem CID	446596
ChEBI	7025
CAS Number	12650-69-0

Drug Properties

Molecular Weight	500.30
ALogP	-2.9883
MLogP	3.33
XLogP	2.451
HDA	9
HBD	4
Rotatable Bonds	24
TPSA	146.05
RO5 Violation	1