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:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8486

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	48262
0.1-0.2	157619
0.2-0.3	5507
0.3-0.4	213
0.4-0.5	42
0.5-0.6	29
0.6-0.7	36
0.7-0.8	25
0.8-0.85	0
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8958	NPC208553
High Similarity	0.8958	NPC181964
High Similarity	0.8958	NPC184289
High Similarity	0.8958	NPC307628
Intermediate Similarity	0.7843	NPC471623
Intermediate Similarity	0.7596	NPC33372
Intermediate Similarity	0.7596	NPC52912
Intermediate Similarity	0.7596	NPC67246
Intermediate Similarity	0.7596	NPC324251
Intermediate Similarity	0.7596	NPC206211
Intermediate Similarity	0.7524	NPC487360
Intermediate Similarity	0.7524	NPC479182
Intermediate Similarity	0.7524	NPC479180
Intermediate Similarity	0.7524	NPC215025
Intermediate Similarity	0.7524	NPC471629
Intermediate Similarity	0.7524	NPC306001
Intermediate Similarity	0.75	NPC453588
Intermediate Similarity	0.75	NPC166498
Intermediate Similarity	0.7407	NPC487361
Intermediate Similarity	0.7407	NPC22933
Intermediate Similarity	0.7404	NPC14752
Intermediate Similarity	0.7404	NPC321072
Intermediate Similarity	0.7404	NPC215892
Intermediate Similarity	0.7404	NPC242662
Intermediate Similarity	0.7383	NPC275170
Intermediate Similarity	0.7333	NPC191193
Intermediate Similarity	0.7315	NPC486061
Intermediate Similarity	0.7315	NPC486060
Intermediate Similarity	0.7238	NPC327699
Remote Similarity	0.6697	NPC327158
Remote Similarity	0.6697	NPC533612
Remote Similarity	0.6697	NPC558987
Remote Similarity	0.6697	NPC601797
Remote Similarity	0.6697	NPC603171
Remote Similarity	0.6696	NPC116862
Remote Similarity	0.6574	NPC537050
Remote Similarity	0.6538	NPC34333
Remote Similarity	0.6538	NPC579874
Remote Similarity	0.6538	NPC603140
Remote Similarity	0.6486	NPC317994
Remote Similarity	0.6486	NPC328571
Remote Similarity	0.6486	NPC514212
Remote Similarity	0.6486	NPC588327
Remote Similarity	0.6455	NPC102167
Remote Similarity	0.6455	NPC488127
Remote Similarity	0.6396	NPC49524
Remote Similarity	0.6396	NPC453583
Remote Similarity	0.6396	NPC326042
Remote Similarity	0.6396	NPC317140
Remote Similarity	0.6364	NPC36607
Remote Similarity	0.6364	NPC594728
Remote Similarity	0.6321	NPC204918
Remote Similarity	0.6316	NPC471606
Remote Similarity	0.6306	NPC200927
Remote Similarity	0.6306	NPC478328
Remote Similarity	0.6283	NPC478329
Remote Similarity	0.625	NPC179899
Remote Similarity	0.625	NPC519154
Remote Similarity	0.6195	NPC471754
Remote Similarity	0.6195	NPC479183
Remote Similarity	0.6195	NPC298358
Remote Similarity	0.6195	NPC479181
Remote Similarity	0.6161	NPC473490
Remote Similarity	0.614	NPC3125
Remote Similarity	0.6071	NPC295149
Remote Similarity	0.5887	NPC241312
Remote Similarity	0.5887	NPC479184
Remote Similarity	0.5862	NPC514511
Remote Similarity	0.5825	NPC155329
Remote Similarity	0.5825	NPC114357
Remote Similarity	0.5825	NPC25820
Remote Similarity	0.5825	NPC582276
Remote Similarity	0.5785	NPC32519
Remote Similarity	0.5785	NPC289383
Remote Similarity	0.5772	NPC472391
Remote Similarity	0.5772	NPC27650
Remote Similarity	0.5726	NPC479185
Remote Similarity	0.547	NPC324957
Remote Similarity	0.5463	NPC275802
Remote Similarity	0.5463	NPC211426
Remote Similarity	0.5424	NPC328084
Remote Similarity	0.5424	NPC512088
Remote Similarity	0.5299	NPC327675
Remote Similarity	0.5294	NPC317882
Remote Similarity	0.5283	NPC94567
Remote Similarity	0.5283	NPC593428
Remote Similarity	0.5283	NPC605573
Remote Similarity	0.5254	NPC473300
Remote Similarity	0.5254	NPC327024
Remote Similarity	0.525	NPC327764
Remote Similarity	0.521	NPC599799
Remote Similarity	0.5077	NPC472375
Remote Similarity	0.5039	NPC289155
Remote Similarity	0.5039	NPC479173

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