NPASS drugs

Drug Information

Drug ID:	NPD8319
Drug Name:
Molecular Formula:	C42H53NO15
Canonical SMILES:	COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@H]1CCC(=O)[C@H](O1)C)O)C(=O)c1c(C3=O)cccc1O
Standard InCHI:	InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19+,20+,24+,27+,28+,29+,30+,31+,35+,39-,40-,42-/m1/s1
Standard InCHIKey:	USZYSDMBJDPRIF-IFRWQTOUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8319

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	230
0.1-0.2	964
0.2-0.3	2300
0.3-0.4	5300
0.4-0.5	7089
0.5-0.6	6128
0.6-0.7	6570
0.7-0.8	2202
0.8-0.85	87
0.85-0.9	15
0.9-0.95	2
0.95-1	3

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	1.0	NPC314941
High Similarity	0.9837	NPC315889
High Similarity	0.9508	NPC42286
High Similarity	0.9351	NPC313274
High Similarity	0.9072	NPC315253
High Similarity	0.884	NPC183441
High Similarity	0.8743	NPC314738
High Similarity	0.8743	NPC109403
High Similarity	0.8743	NPC261012
High Similarity	0.8696	NPC176246

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Drug Structure

NPD8319 OpenBabel08211713012D 62 68 0 0 1 0 0 0 0 0999 V2000 0.4483 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -0.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 0.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 5 43 1 0 0 0 0 6 43 1 0 0 0 0 7 52 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 21 1 0 0 0 0 11 26 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 29 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 30 1 0 0 0 0 16 27 1 0 0 0 0 16 31 1 0 0 0 0 17 28 1 0 0 0 0 17 42 1 0 0 0 0 18 2 1 6 0 0 0 18 25 1 0 0 0 0 18 53 1 0 0 0 0 19 3 1 6 0 0 0 19 39 1 0 0 0 0 19 54 1 0 0 0 0 20 4 1 6 0 0 0 20 40 1 0 0 0 0 20 55 1 0 0 0 0 21 32 2 0 0 0 0 21 36 1 0 0 0 0 22 33 1 0 0 0 0 22 35 1 0 0 0 0 23 34 2 0 0 0 0 23 36 1 0 0 0 0 24 39 1 0 0 0 0 24 43 1 6 0 0 0 25 44 2 0 0 0 0 26 32 1 0 0 0 0 26 45 1 0 0 0 0 27 40 1 0 0 0 0 27 46 1 6 0 0 0 28 33 1 0 0 0 0 28 56 1 6 0 0 0 29 53 1 0 0 0 0 29 57 1 6 0 0 0 30 54 1 0 0 0 0 30 56 1 1 0 0 0 31 55 1 0 0 0 0 31 58 1 1 0 0 0 32 37 1 0 0 0 0 33 38 2 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 41 1 0 0 0 0 35 42 1 1 0 0 0 36 47 2 0 0 0 0 37 48 2 0 0 0 0 38 49 1 0 0 0 0 39 58 1 6 0 0 0 40 57 1 6 0 0 0 41 50 2 0 0 0 0 41 52 1 0 0 0 0 42 8 1 1 0 0 0 42 51 1 0 0 0 0 45 59 1 0 0 0 0 46 60 1 0 0 0 0 49 61 1 0 0 0 0 51 62 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001342
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	152688
ChEBI
CAS Number

Drug Properties

Molecular Weight	811.34
ALogP	-4.5275
MLogP	4.32
XLogP	1.171
HDA	14
HBD	4
Rotatable Bonds	21
TPSA	217.05
RO5 Violation	1