NPASS drugs

Drug Information

Drug ID:	NPD46
Drug Name:	Mupirocin Calcium
Molecular Formula:	2C26H44O9.Ca
Canonical SMILES:	[O-]C(=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.[O-]C(=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.[Ca+2]
Standard InCHI:	InChI=1S/2C26H44O9.Ca/c21-16(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;/h213,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);/q;;+2/p-2/b216-13+;/t217-,18-,19-,20-,21-,24+,25-,26-;/m00./s1
Standard InCHIKey:	HAXVBVDETFUQGV-LNQHITRNSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD46

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

Show entries

Search:

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

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD46 OpenBabel08201723032D 77 78 0 0 1 0 0 0 0 0999 V2000 16.8564 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7846 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9186 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6506 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0526 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5167 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1865 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3827 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3205 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9904 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7224 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8564 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3923 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1244 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6603 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.2487 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5885 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2583 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2487 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1147 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 18.5885 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4545 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -2.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -10.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -9.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 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 0.5000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -10.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1962 -10.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8301 -12.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0981 -11.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5622 -12.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -13.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -12.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0622 -11.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3301 -10.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2321 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -14.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -13.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -11.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -12.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -3.4385 0.0000 Ca 0 2 0 0 0 15 0 0 0 0 0 0 10.6603 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -10.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -14.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -12.5000 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 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 36 51 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 45 57 1 0 0 0 0 46 68 1 0 0 0 0 47 51 1 0 0 0 0 48 51 2 0 0 0 0 48 58 1 0 0 0 0 50 54 1 0 0 0 0 50 69 1 0 0 0 0 52 37 1 6 0 0 0 52 53 1 0 0 0 0 53 38 1 1 0 0 0 53 62 1 0 0 0 0 54 49 1 6 0 0 0 54 59 1 0 0 0 0 55 47 1 6 0 0 0 55 60 1 0 0 0 0 55 69 1 0 0 0 0 56 49 1 1 0 0 0 56 61 1 0 0 0 0 56 70 1 0 0 0 0 57 63 2 0 0 0 0 57 64 1 0 0 0 0 58 65 2 0 0 0 0 58 68 1 0 0 0 0 59 60 1 0 0 0 0 59 66 1 1 0 0 0 60 67 1 1 0 0 0 61 52 1 6 0 0 0 61 70 1 0 0 0 0 62 75 1 0 0 0 0 66 76 1 0 0 0 0 67 77 1 0 0 0 0 M CHG 3 29 -1 64 -1 71 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	499.29
ALogP	-3.6661
MLogP	3.33
XLogP	1.97
HDA	9
HBD	3
Rotatable Bonds	24
TPSA	148.88
RO5 Violation	1