NPASS drugs

Drug Information

Drug ID:	NPD8377
Drug Name:	Acetyldigitoxin
Molecular Formula:	C43H66O14
Canonical SMILES:	CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C
Standard InCHI:	InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
Standard InCHIKey:	HPMZBILYSWLILX-UMDUKNJSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8377

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

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD8377 OpenBabel08211713012D 61 68 0 0 1 0 0 0 0 0999 V2000 3.5460 -6.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 -5.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -9.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 4.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 5.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 5.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 7.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 3.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 6.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2747 7.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 9.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 2.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 -3.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -7.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 7.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -6.8077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4540 -0.2186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3166 -4.4913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9712 -9.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 8.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3106 3.4361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7754 1.7888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7359 7.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1517 4.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8948 5.3924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7049 -1.5057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3776 -4.1311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4360 -8.0948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0242 9.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 0.1416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7813 -2.8440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9008 -6.4476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3870 -7.7858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2461 -1.1967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3655 -4.8003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3596 3.7451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7359 6.6796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6869 6.3706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7633 -10.7203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -2.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 -4.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 10.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -8.4549 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 1.6120 8.7674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 -6.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 0.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -3.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 -9.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 0.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -1.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 -5.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -5.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -9.4331 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 4 24 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 30 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 29 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 25 2 0 0 0 0 15 34 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 31 1 0 0 0 0 17 35 1 0 0 0 0 18 32 1 0 0 0 0 18 36 1 0 0 0 0 19 33 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 1 1 6 0 0 0 21 38 1 0 0 0 0 21 51 1 0 0 0 0 22 2 1 6 0 0 0 22 39 1 0 0 0 0 22 52 1 0 0 0 0 23 3 1 6 0 0 0 23 40 1 0 0 0 0 23 53 1 0 0 0 0 24 44 2 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 26 41 1 1 0 0 0 27 55 1 6 0 0 0 28 42 1 6 0 0 0 29 30 1 0 0 0 0 29 41 1 6 0 0 0 30 43 1 1 0 0 0 31 39 1 0 0 0 0 31 45 1 1 0 0 0 32 40 1 0 0 0 0 32 46 1 1 0 0 0 33 38 1 0 0 0 0 33 54 1 1 0 0 0 34 47 2 0 0 0 0 34 50 1 0 0 0 0 35 52 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 51 1 0 0 0 0 37 57 1 6 0 0 0 38 48 1 1 0 0 0 39 56 1 1 0 0 0 40 57 1 1 0 0 0 41 5 1 6 0 0 0 42 43 1 6 0 0 0 43 49 1 6 0 0 0 45 58 1 0 0 0 0 46 59 1 0 0 0 0 48 60 1 0 0 0 0 49 61 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000119
DrugBank	DB00511
ChEMBL	CHEMBL3545057
IUPHAR/BPS	6794
PharmaGKB	PA164746246
KEGG Drug	D06881
PubChem CID	5284512
ChEBI	53773
CAS Number	1111-39-3

Drug Properties

Molecular Weight	806.45
ALogP	-2.726
MLogP	4.65
XLogP	3.726
HDA	14
HBD	4
Rotatable Bonds	19
TPSA	188.9
RO5 Violation	1