NPASS drugs

Drug Information

Drug ID:	NPD8486
Drug Name:
Molecular Formula:	C47H51NO15
Canonical SMILES:	COC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)N=C(c3ccccc3)O)O)C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)C)O
Standard InCHI:	InChI=1S/C47H51NO15/c1-25-30(61-42(55)35(51)34(27-16-10-7-11-17-27)48-40(53)28-18-12-8-13-19-28)23-47(57)39(62-41(54)29-20-14-9-15-21-29)37-45(5,38(52)36(60-26(2)49)33(25)44(47,3)4)31(50)22-32-46(37,24-59-32)63-43(56)58-6/h7-21,30-32,34-37,39,50-51,57H,22-24H2,1-6H3,(H,48,53)/t30-,31-,32+,34-,35+,36+,37-,39-,45+,46-,47+/m0/s1
Standard InCHIKey:	GMJWGJSDPOAZTP-MIDYMNAOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8486

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	208
0.1-0.2	866
0.2-0.3	1965
0.3-0.4	4459
0.4-0.5	8840
0.5-0.6	10177
0.6-0.7	3955
0.7-0.8	377
0.8-0.85	13
0.85-0.9	1
0.9-0.95	11
0.95-1	18

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	0.9831	NPC181964
High Similarity	0.9831	NPC471606
High Similarity	0.9831	NPC208553
High Similarity	0.9779	NPC116862
High Similarity	0.9775	NPC473558
High Similarity	0.9774	NPC191193
High Similarity	0.9774	NPC242662
High Similarity	0.9774	NPC215892
High Similarity	0.9774	NPC321072
High Similarity	0.9724	NPC289383

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Drug Structure

NPD8486 OpenBabel08211713032D 67 73 0 0 1 0 0 0 0 0999 V2000 -3.1303 -0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4151 -1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 -3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 -3.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3113 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9727 5.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 -3.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1892 1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5693 -0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2307 4.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 -2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7118 -3.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3251 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7052 -0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 4.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9589 4.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 -2.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 -3.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -1.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4815 -1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4878 -1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5831 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2168 3.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 -2.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -0.9940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6200 0.9353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7490 -1.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7190 1.2835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9770 0.7141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9911 -1.0521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8100 -0.4677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5234 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -1.3711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3389 2.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 -2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -2.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -2.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0356 -2.1811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5969 2.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1299 -2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 -0.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2030 2.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -3.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 1.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -1.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -3.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -3.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 0.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 -0.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 -1.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 -0.9034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 2.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9631 -0.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9451 2.9916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 -3.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 6 58 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 27 2 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 19 28 1 0 0 0 0 20 29 2 0 0 0 0 21 29 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 30 1 0 0 0 0 23 47 1 0 0 0 0 24 46 1 0 0 0 0 24 59 1 0 0 0 0 25 30 1 0 0 0 0 25 33 2 0 0 0 0 26 49 2 0 0 0 0 26 60 1 0 0 0 0 27 34 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 30 61 1 1 0 0 0 31 45 1 1 0 0 0 31 50 1 0 0 0 0 32 46 1 1 0 0 0 32 59 1 0 0 0 0 33 36 1 0 0 0 0 33 44 1 0 0 0 0 34 35 1 0 0 0 0 34 48 1 6 0 0 0 35 42 1 6 0 0 0 35 51 1 0 0 0 0 36 38 1 0 0 0 0 36 60 1 1 0 0 0 37 39 1 0 0 0 0 37 45 1 1 0 0 0 37 46 1 0 0 0 0 38 45 1 0 0 0 0 38 52 2 0 0 0 0 39 47 1 6 0 0 0 39 62 1 0 0 0 0 40 48 2 3 0 0 0 40 53 1 0 0 0 0 41 54 2 0 0 0 0 41 62 1 0 0 0 0 42 55 2 0 0 0 0 42 61 1 0 0 0 0 43 56 2 0 0 0 0 43 58 1 0 0 0 0 43 63 1 0 0 0 0 44 47 1 0 0 0 0 45 5 1 1 0 0 0 46 63 1 6 0 0 0 47 57 1 6 0 0 0 50 64 1 0 0 0 0 51 65 1 0 0 0 0 53 66 1 0 0 0 0 57 67 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009736
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918494
ChEBI
CAS Number

Drug Properties

Molecular Weight	869.33
ALogP	-0.98
MLogP	4.87
XLogP	6.807
HDA	16
HBD	4
Rotatable Bonds	25
TPSA	234.01
RO5 Violation	3