NPASS drugs

Drug Information

Drug ID:	NPD8335
Drug Name:	Metildigoxin
Molecular Formula:	C42H66O14
Canonical SMILES:	CO[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
Standard InCHI:	InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1
Standard InCHIKey:	IYJMSDVSVHDVGT-PEQKVOOWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8335

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	178
0.1-0.2	1128
0.2-0.3	3134
0.3-0.4	5802
0.4-0.5	9168
0.5-0.6	5543
0.6-0.7	3503
0.7-0.8	1839
0.8-0.85	338
0.85-0.9	164
0.9-0.95	37
0.95-1	56

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	NPC173555
High Similarity	1.0	NPC314535
High Similarity	0.991	NPC72260
High Similarity	0.991	NPC475556
High Similarity	0.991	NPC475629
High Similarity	0.9823	NPC208193
High Similarity	0.9823	NPC308262
High Similarity	0.9823	NPC117445
High Similarity	0.9821	NPC474908
High Similarity	0.9821	NPC475590

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Drug Structure

NPD8335 OpenBabel08211713012D 61 68 0 0 1 0 0 0 0 0999 V2000 3.5880 -7.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 -5.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 3.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 6.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 -9.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 3.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 4.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 1.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 7.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 2.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 6.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 8.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 1.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 4.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 -7.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 -3.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 7.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -7.3613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4960 -0.7722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3586 -5.0449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1151 7.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 2.8825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7334 1.2352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6939 7.1260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8528 4.8388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1097 4.1697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4780 -8.6484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6630 -2.0593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3356 -4.6848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0493 5.4568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0662 9.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 -0.4121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9427 -7.0012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8233 -3.3976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4290 -8.3394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2881 -1.7503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4075 -5.3539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3176 3.1915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6939 6.1260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6449 5.8169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2701 -9.6266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 -3.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -4.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 5.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 9.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 -9.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 8.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 -6.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 -0.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 -4.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 0.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1996 -6.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -2.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 -10.2957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 -3.7066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 -5.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 6.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 41 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 40 1 0 0 0 0 12 42 1 0 0 0 0 13 23 2 0 0 0 0 13 33 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 28 1 0 0 0 0 15 32 1 0 0 0 0 16 29 1 0 0 0 0 16 35 1 0 0 0 0 17 30 1 0 0 0 0 17 34 1 0 0 0 0 18 31 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 20 1 1 6 0 0 0 20 37 1 0 0 0 0 20 51 1 0 0 0 0 21 2 1 6 0 0 0 21 38 1 0 0 0 0 21 52 1 0 0 0 0 22 3 1 6 0 0 0 22 39 1 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 24 40 1 1 0 0 0 25 54 1 6 0 0 0 26 41 1 6 0 0 0 27 28 1 0 0 0 0 27 42 1 1 0 0 0 28 40 1 6 0 0 0 29 37 1 0 0 0 0 29 43 1 1 0 0 0 30 38 1 0 0 0 0 30 44 1 1 0 0 0 31 39 1 0 0 0 0 31 45 1 1 0 0 0 32 41 1 6 0 0 0 32 46 1 0 0 0 0 33 47 2 0 0 0 0 33 50 1 0 0 0 0 34 52 1 0 0 0 0 34 54 1 6 0 0 0 35 51 1 0 0 0 0 35 55 1 6 0 0 0 36 53 1 0 0 0 0 36 56 1 6 0 0 0 37 49 1 1 0 0 0 38 56 1 1 0 0 0 39 55 1 1 0 0 0 40 4 1 6 0 0 0 41 42 1 6 0 0 0 42 48 1 6 0 0 0 43 57 1 0 0 0 0 44 58 1 0 0 0 0 45 59 1 0 0 0 0 46 60 1 0 0 0 0 48 61 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	794.45
ALogP	-3.2697
MLogP	4.54
XLogP	2.264
HDA	14
HBD	5
Rotatable Bonds	19
TPSA	192.06
RO5 Violation	1