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

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
High Similarity	0.9665	NPC473490
High Similarity	0.9613	NPC472391
High Similarity	0.9605	NPC33372
High Similarity	0.9605	NPC67246
High Similarity	0.9558	NPC472392
High Similarity	0.9548	NPC475336
High Similarity	0.9548	NPC453583
High Similarity	0.9548	NPC473300
High Similarity	0.9492	NPC471623
High Similarity	0.9451	NPC472375
High Similarity	0.9438	NPC324251
High Similarity	0.9438	NPC473400
High Similarity	0.9438	NPC306001
High Similarity	0.9438	NPC471754
High Similarity	0.9438	NPC317882
High Similarity	0.9438	NPC471629
High Similarity	0.9438	NPC206211
High Similarity	0.9438	NPC275170
High Similarity	0.9435	NPC327699
High Similarity	0.877	NPC36607
Intermediate Similarity	0.8278	NPC471493
Intermediate Similarity	0.8136	NPC259144
Intermediate Similarity	0.8136	NPC114357
Intermediate Similarity	0.8136	NPC155329
Intermediate Similarity	0.8079	NPC248265
Intermediate Similarity	0.8079	NPC134685
Intermediate Similarity	0.8079	NPC219419
Intermediate Similarity	0.8079	NPC11588
Intermediate Similarity	0.8079	NPC229545
Intermediate Similarity	0.8045	NPC472393
Intermediate Similarity	0.8034	NPC228204
Intermediate Similarity	0.8034	NPC26033
Intermediate Similarity	0.8	NPC471102
Intermediate Similarity	0.7989	NPC217091
Intermediate Similarity	0.7989	NPC106895
Intermediate Similarity	0.7978	NPC257213
Intermediate Similarity	0.7978	NPC1173
Intermediate Similarity	0.7978	NPC472022
Intermediate Similarity	0.7978	NPC304876
Intermediate Similarity	0.7978	NPC237549
Intermediate Similarity	0.7978	NPC265395
Intermediate Similarity	0.7978	NPC472005
Intermediate Similarity	0.7978	NPC242262
Intermediate Similarity	0.7978	NPC249471
Intermediate Similarity	0.7978	NPC256142
Intermediate Similarity	0.7978	NPC472030
Intermediate Similarity	0.7978	NPC473414
Intermediate Similarity	0.7978	NPC158333
Intermediate Similarity	0.7966	NPC197037
Intermediate Similarity	0.7933	NPC473670
Intermediate Similarity	0.7933	NPC21410
Intermediate Similarity	0.7933	NPC282239
Intermediate Similarity	0.7933	NPC114410
Intermediate Similarity	0.7933	NPC112523
Intermediate Similarity	0.791	NPC7095
Intermediate Similarity	0.791	NPC91730
Intermediate Similarity	0.7877	NPC77719
Intermediate Similarity	0.7853	NPC250046
Intermediate Similarity	0.7853	NPC60509
Intermediate Similarity	0.7853	NPC81698
Intermediate Similarity	0.7845	NPC469771
Intermediate Similarity	0.7833	NPC472549
Intermediate Similarity	0.7814	NPC476077
Intermediate Similarity	0.7809	NPC112216
Intermediate Similarity	0.7809	NPC165260
Intermediate Similarity	0.7809	NPC198455
Intermediate Similarity	0.7809	NPC161239
Intermediate Similarity	0.7797	NPC217918
Intermediate Similarity	0.7765	NPC470153
Intermediate Similarity	0.7765	NPC51602
Intermediate Similarity	0.7765	NPC101043
Intermediate Similarity	0.7765	NPC471103
Intermediate Similarity	0.7765	NPC306799
Intermediate Similarity	0.7754	NPC102465
Intermediate Similarity	0.773	NPC150893
Intermediate Similarity	0.773	NPC329960
Intermediate Similarity	0.773	NPC295408
Intermediate Similarity	0.7722	NPC472548
Intermediate Similarity	0.7722	NPC477905
Intermediate Similarity	0.7713	NPC477473
Intermediate Similarity	0.7713	NPC477469
Intermediate Similarity	0.7713	NPC477466
Intermediate Similarity	0.7713	NPC477471
Intermediate Similarity	0.7709	NPC470245
Intermediate Similarity	0.7709	NPC473214
Intermediate Similarity	0.7709	NPC254558
Intermediate Similarity	0.7705	NPC469399
Intermediate Similarity	0.7688	NPC471134
Intermediate Similarity	0.7684	NPC127857
Intermediate Similarity	0.7654	NPC473215
Intermediate Similarity	0.7654	NPC476975
Intermediate Similarity	0.765	NPC469417
Intermediate Similarity	0.7637	NPC473611
Intermediate Similarity	0.7637	NPC132599
Intermediate Similarity	0.7637	NPC469730
Intermediate Similarity	0.7637	NPC473632
Intermediate Similarity	0.7635	NPC314941
Intermediate Similarity	0.7634	NPC66193
Intermediate Similarity	0.7627	NPC38696
Intermediate Similarity	0.7619	NPC120667
Intermediate Similarity	0.7619	NPC278272
Intermediate Similarity	0.761	NPC315889
Intermediate Similarity	0.7592	NPC469421
Intermediate Similarity	0.7566	NPC469420
Intermediate Similarity	0.7565	NPC475649
Intermediate Similarity	0.7562	NPC42286
Intermediate Similarity	0.7556	NPC471101
Intermediate Similarity	0.7556	NPC266265
Intermediate Similarity	0.7556	NPC270590
Intermediate Similarity	0.7556	NPC301556
Intermediate Similarity	0.7556	NPC92293
Intermediate Similarity	0.7553	NPC61891
Intermediate Similarity	0.7542	NPC474935
Intermediate Similarity	0.7514	NPC182869
Intermediate Similarity	0.7514	NPC34012
Intermediate Similarity	0.7513	NPC475345
Intermediate Similarity	0.75	NPC281717
Intermediate Similarity	0.7486	NPC470157
Intermediate Similarity	0.7486	NPC277053
Intermediate Similarity	0.7486	NPC469349
Intermediate Similarity	0.7486	NPC70403
Intermediate Similarity	0.7486	NPC470159
Intermediate Similarity	0.7486	NPC471104
Intermediate Similarity	0.7486	NPC29704
Intermediate Similarity	0.7486	NPC158663
Intermediate Similarity	0.7486	NPC476973
Intermediate Similarity	0.7486	NPC472572
Intermediate Similarity	0.7486	NPC472556
Intermediate Similarity	0.7486	NPC177940
Intermediate Similarity	0.7486	NPC472568
Intermediate Similarity	0.7486	NPC96903
Intermediate Similarity	0.7486	NPC301946
Intermediate Similarity	0.7486	NPC171525
Intermediate Similarity	0.7486	NPC472575
Intermediate Similarity	0.7486	NPC472571
Intermediate Similarity	0.7486	NPC174982
Intermediate Similarity	0.7486	NPC471107
Intermediate Similarity	0.7486	NPC473088
Intermediate Similarity	0.7486	NPC184817
Intermediate Similarity	0.7486	NPC469477
Intermediate Similarity	0.7486	NPC200471
Intermediate Similarity	0.7486	NPC471100
Intermediate Similarity	0.7486	NPC133430
Intermediate Similarity	0.7474	NPC40138
Intermediate Similarity	0.746	NPC477491
Intermediate Similarity	0.746	NPC30171
Intermediate Similarity	0.7459	NPC477735
Intermediate Similarity	0.7446	NPC5115
Intermediate Similarity	0.7444	NPC477737
Intermediate Similarity	0.7438	NPC313274
Intermediate Similarity	0.743	NPC70716
Intermediate Similarity	0.743	NPC472569
Intermediate Similarity	0.743	NPC241951
Intermediate Similarity	0.743	NPC125106
Intermediate Similarity	0.743	NPC475122
Intermediate Similarity	0.743	NPC11685
Intermediate Similarity	0.743	NPC476974
Intermediate Similarity	0.743	NPC95810
Intermediate Similarity	0.743	NPC472573
Intermediate Similarity	0.743	NPC188865
Intermediate Similarity	0.743	NPC57628
Intermediate Similarity	0.743	NPC95265
Intermediate Similarity	0.743	NPC470152
Intermediate Similarity	0.743	NPC163719
Intermediate Similarity	0.743	NPC471912
Intermediate Similarity	0.743	NPC80895
Intermediate Similarity	0.743	NPC472570
Intermediate Similarity	0.743	NPC475759
Intermediate Similarity	0.743	NPC25768
Intermediate Similarity	0.743	NPC470231
Intermediate Similarity	0.7419	NPC477736
Intermediate Similarity	0.7409	NPC476113
Intermediate Similarity	0.7405	NPC11410
Intermediate Similarity	0.7397	NPC96801
Intermediate Similarity	0.7397	NPC150698
Intermediate Similarity	0.7394	NPC477190
Intermediate Similarity	0.7394	NPC43304
Intermediate Similarity	0.7394	NPC477188
Intermediate Similarity	0.7394	NPC275477
Intermediate Similarity	0.7377	NPC329657
Intermediate Similarity	0.7374	NPC91703
Intermediate Similarity	0.7374	NPC477894
Intermediate Similarity	0.7374	NPC163087
Intermediate Similarity	0.736	NPC213567
Intermediate Similarity	0.7354	NPC322420
Intermediate Similarity	0.7351	NPC251139
Intermediate Similarity	0.7351	NPC34066
Intermediate Similarity	0.7348	NPC94602
Intermediate Similarity	0.7345	NPC472371
Intermediate Similarity	0.7345	NPC472395

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