NPASS drugs

Drug Information

Drug ID:	NPD8294
Drug Name:	Digitoxin
Molecular Formula:	C41H64O13
Canonical SMILES:	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O
Standard InCHI:	InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
Standard InCHIKey:	WDJUZGPOPHTGOT-XUDUSOBPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8294

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	176
0.1-0.2	1098
0.2-0.3	3118
0.3-0.4	6052
0.4-0.5	9006
0.5-0.6	5344
0.6-0.7	3630
0.7-0.8	1794
0.8-0.85	413
0.85-0.9	169
0.9-0.95	26
0.95-1	64

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	NPC72260
High Similarity	0.991	NPC475590
High Similarity	0.991	NPC475419
High Similarity	0.991	NPC314535
High Similarity	0.991	NPC474908
High Similarity	0.991	NPC173555
High Similarity	0.991	NPC120390
High Similarity	0.9909	NPC32177
High Similarity	0.9909	NPC470897
High Similarity	0.9909	NPC236973

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Drug Structure

NPD8294 OpenBabel08211713002D 59 66 0 0 1 0 0 0 0 0999 V2000 3.6254 -6.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 -5.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 6.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 3.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7665 4.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 4.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6075 7.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 2.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 5.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 6.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 8.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 2.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 -7.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 -1.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -3.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 7.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 -7.1492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5334 -0.5601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3960 -4.8328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1526 7.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2312 3.0945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6960 1.4473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6564 7.3380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0723 4.3817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8154 5.0508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5154 -8.4364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6255 -1.8473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2982 -4.4727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1036 9.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -0.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9802 -6.7891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8608 -3.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4665 -8.1274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3255 -1.5383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4449 -5.1419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2802 3.4036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6564 6.3380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6075 6.0290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3075 -9.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 -2.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 -4.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 10.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 -8.7965 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 1.6914 8.4258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 -6.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 0.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 -3.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 0.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 -2.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 -10.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -3.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 -5.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -9.7747 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 40 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 23 2 0 0 0 0 14 32 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 29 1 0 0 0 0 16 34 1 0 0 0 0 17 30 1 0 0 0 0 17 33 1 0 0 0 0 18 31 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 1 1 6 0 0 0 20 36 1 0 0 0 0 20 49 1 0 0 0 0 21 2 1 6 0 0 0 21 37 1 0 0 0 0 21 50 1 0 0 0 0 22 3 1 6 0 0 0 22 38 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 24 39 1 1 0 0 0 25 52 1 6 0 0 0 26 40 1 6 0 0 0 27 28 1 0 0 0 0 27 39 1 6 0 0 0 28 41 1 1 0 0 0 29 36 1 0 0 0 0 29 42 1 1 0 0 0 30 37 1 0 0 0 0 30 43 1 1 0 0 0 31 38 1 0 0 0 0 31 44 1 1 0 0 0 32 45 2 0 0 0 0 32 48 1 0 0 0 0 33 50 1 0 0 0 0 33 52 1 6 0 0 0 34 49 1 0 0 0 0 34 53 1 6 0 0 0 35 51 1 0 0 0 0 35 54 1 6 0 0 0 36 46 1 1 0 0 0 37 54 1 1 0 0 0 38 53 1 1 0 0 0 39 4 1 6 0 0 0 40 41 1 6 0 0 0 41 47 1 6 0 0 0 42 55 1 0 0 0 0 43 56 1 0 0 0 0 44 57 1 0 0 0 0 46 58 1 0 0 0 0 47 59 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000120
DrugBank	DB01396
ChEMBL	CHEMBL254219
IUPHAR/BPS	6782
PharmaGKB	PA449316
KEGG Drug	D00297
PubChem CID	441207
ChEBI	28544
CAS Number	71-63-6

Drug Properties

Molecular Weight	764.43
ALogP	-3.1051
MLogP	4.54
XLogP	3.415
HDA	13
HBD	5
Rotatable Bonds	17
TPSA	182.83
RO5 Violation	1