NPASS drugs

Drug Information

Drug ID:	NPD8413
Drug Name:
Molecular Formula:	C44H68O13
Canonical SMILES:	CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@H]2O)C[C@](C(=O)O)(O)C
Standard InCHI:	InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30-,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
Standard InCHIKey:	QNDVLZJODHBUFM-FCXWGWLASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8413

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	149
0.1-0.2	769
0.2-0.3	2736
0.3-0.4	5281
0.4-0.5	10083
0.5-0.6	6825
0.6-0.7	3908
0.7-0.8	1122
0.8-0.85	9
0.85-0.9	6
0.9-0.95	0
0.95-1	2

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	NPC297945
High Similarity	1.0	NPC126897
High Similarity	0.8879	NPC313668
High Similarity	0.8879	NPC315836
High Similarity	0.8857	NPC231271
High Similarity	0.8857	NPC470519
High Similarity	0.8584	NPC93688
High Similarity	0.8584	NPC109603
Intermediate Similarity	0.8362	NPC170880
Intermediate Similarity	0.8362	NPC183353

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Drug Structure

NPD8413 OpenBabel08211713022D 62 68 0 0 1 0 0 0 0 0999 V2000 -1.7634 -2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0249 -3.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6229 -2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8909 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4890 -6.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3550 -6.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8909 -5.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 1.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 -1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6229 -6.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7569 -5.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 -0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3550 -5.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8909 -2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 1.0181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8909 -4.4183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7569 -2.9183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0249 0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 0.4181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8080 -1.9316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8909 -1.4183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2928 -0.9183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1588 0.5817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7569 -3.9183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0249 -0.9183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2928 0.0817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2038 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 -2.9497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6229 -5.4183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5608 0.0817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7569 -0.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1588 1.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 -2.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 -3.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -3.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4890 -4.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1588 -1.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 -0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -1.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6229 -4.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 0.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6229 -1.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 1.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0249 2.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -4.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -4.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 5 29 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 24 41 1 0 0 0 0 26 2 1 1 0 0 0 27 3 1 6 0 0 0 27 37 1 0 0 0 0 28 4 1 1 0 0 0 29 36 1 0 0 0 0 29 38 1 0 0 0 0 30 10 1 1 0 0 0 30 53 1 0 0 0 0 31 24 1 1 0 0 0 31 54 1 0 0 0 0 32 22 1 6 0 0 0 32 45 1 0 0 0 0 33 15 1 1 0 0 0 33 39 1 0 0 0 0 33 52 1 0 0 0 0 34 26 1 1 0 0 0 34 55 1 0 0 0 0 35 44 1 6 0 0 0 35 46 1 0 0 0 0 36 39 1 0 0 0 0 36 47 1 1 0 0 0 37 28 1 6 0 0 0 37 56 1 0 0 0 0 38 32 1 6 0 0 0 38 52 1 0 0 0 0 39 57 1 6 0 0 0 40 41 1 0 0 0 0 40 48 2 0 0 0 0 40 49 1 0 0 0 0 41 6 1 1 0 0 0 41 50 1 0 0 0 0 42 16 1 6 0 0 0 42 51 1 0 0 0 0 42 56 1 0 0 0 0 43 18 1 6 0 0 0 43 53 1 0 0 0 0 43 57 1 0 0 0 0 44 23 1 1 0 0 0 44 54 1 0 0 0 0 44 55 1 0 0 0 0 45 58 1 0 0 0 0 46 59 1 0 0 0 0 47 60 1 0 0 0 0 49 61 1 0 0 0 0 50 62 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000527
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6917781
ChEBI
CAS Number

Drug Properties

Molecular Weight	804.47
ALogP	-3.1942
MLogP	4.87
XLogP	2.973
HDA	13
HBD	5
Rotatable Bonds	20
TPSA	182.83
RO5 Violation	1