NPASS drugs

Drug Information

Drug ID:	NPD8449
Drug Name:
Molecular Formula:	C45H73NO15
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Standard InCHI:	InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
Standard InCHIKey:	MBWUSSKCCUMJHO-ZGXDEBHDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8449

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	91
0.1-0.2	718
0.2-0.3	3597
0.3-0.4	12585
0.4-0.5	8443
0.5-0.6	3751
0.6-0.7	1375
0.7-0.8	277
0.8-0.85	43
0.85-0.9	3
0.9-0.95	1
0.95-1	6

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	1.0	NPC122819
High Similarity	0.9918	NPC150057
High Similarity	0.9918	NPC147753
High Similarity	0.9917	NPC25455
High Similarity	0.9917	NPC15249
High Similarity	0.9603	NPC287885
High Similarity	0.9262	NPC296686
High Similarity	0.873	NPC265275
High Similarity	0.873	NPC94881
High Similarity	0.873	NPC48886
Intermediate Similarity	0.8421	NPC297058
Intermediate Similarity	0.8264	NPC95920
Intermediate Similarity	0.8264	NPC253645
Intermediate Similarity	0.8264	NPC147835
Intermediate Similarity	0.8264	NPC85001
Intermediate Similarity	0.8115	NPC309278
Intermediate Similarity	0.8115	NPC248746
Intermediate Similarity	0.8115	NPC218571
Intermediate Similarity	0.8115	NPC249265
Intermediate Similarity	0.8115	NPC194207
Intermediate Similarity	0.8115	NPC470433
Intermediate Similarity	0.8115	NPC475333
Intermediate Similarity	0.8115	NPC6806
Intermediate Similarity	0.8115	NPC22779
Intermediate Similarity	0.8115	NPC84956
Intermediate Similarity	0.8115	NPC477809
Intermediate Similarity	0.8115	NPC244086
Intermediate Similarity	0.8115	NPC208383
Intermediate Similarity	0.8115	NPC102016
Intermediate Similarity	0.8115	NPC46190
Intermediate Similarity	0.8115	NPC73243
Intermediate Similarity	0.8115	NPC224098
Intermediate Similarity	0.8115	NPC150372
Intermediate Similarity	0.8115	NPC171073
Intermediate Similarity	0.8115	NPC232054
Intermediate Similarity	0.8115	NPC475550
Intermediate Similarity	0.8115	NPC300557
Intermediate Similarity	0.8115	NPC95051
Intermediate Similarity	0.8099	NPC283829
Intermediate Similarity	0.8099	NPC230507
Intermediate Similarity	0.8099	NPC14704
Intermediate Similarity	0.8099	NPC305423
Intermediate Similarity	0.8099	NPC113044
Intermediate Similarity	0.8099	NPC470432
Intermediate Similarity	0.8099	NPC161676
Intermediate Similarity	0.8049	NPC224314
Intermediate Similarity	0.8049	NPC477811
Intermediate Similarity	0.8049	NPC269297
Intermediate Similarity	0.8049	NPC87998
Intermediate Similarity	0.8049	NPC222202
Intermediate Similarity	0.8049	NPC23808
Intermediate Similarity	0.8033	NPC98696
Intermediate Similarity	0.8017	NPC181845
Intermediate Similarity	0.7984	NPC477028
Intermediate Similarity	0.7984	NPC13193
Intermediate Similarity	0.7984	NPC477032
Intermediate Similarity	0.7984	NPC476547
Intermediate Similarity	0.7984	NPC294129
Intermediate Similarity	0.7984	NPC475247
Intermediate Similarity	0.7984	NPC124677
Intermediate Similarity	0.7967	NPC475670
Intermediate Similarity	0.7967	NPC477026
Intermediate Similarity	0.7967	NPC42482
Intermediate Similarity	0.7967	NPC477027
Intermediate Similarity	0.7967	NPC70204
Intermediate Similarity	0.7967	NPC40440
Intermediate Similarity	0.7967	NPC306131
Intermediate Similarity	0.7951	NPC94272
Intermediate Similarity	0.7926	NPC262050
Intermediate Similarity	0.792	NPC32361
Intermediate Similarity	0.792	NPC244431
Intermediate Similarity	0.792	NPC210569
Intermediate Similarity	0.792	NPC263359
Intermediate Similarity	0.792	NPC31896
Intermediate Similarity	0.792	NPC42171
Intermediate Similarity	0.7903	NPC247037
Intermediate Similarity	0.7903	NPC141433
Intermediate Similarity	0.7886	NPC476541
Intermediate Similarity	0.7886	NPC476540
Intermediate Similarity	0.7886	NPC476538
Intermediate Similarity	0.7886	NPC476539
Intermediate Similarity	0.7857	NPC79900
Intermediate Similarity	0.784	NPC197231
Intermediate Similarity	0.7795	NPC477810
Intermediate Similarity	0.7795	NPC167183
Intermediate Similarity	0.7795	NPC32707
Intermediate Similarity	0.7795	NPC11548
Intermediate Similarity	0.7795	NPC477808
Intermediate Similarity	0.7778	NPC254255
Intermediate Similarity	0.7778	NPC19888
Intermediate Similarity	0.7778	NPC308140
Intermediate Similarity	0.7778	NPC112274
Intermediate Similarity	0.7734	NPC477029
Intermediate Similarity	0.7734	NPC477030
Intermediate Similarity	0.7734	NPC477031
Intermediate Similarity	0.7734	NPC63609
Intermediate Similarity	0.7724	NPC474569
Intermediate Similarity	0.7724	NPC242748
Intermediate Similarity	0.7724	NPC473923
Intermediate Similarity	0.7724	NPC473476
Intermediate Similarity	0.7717	NPC51154
Intermediate Similarity	0.7717	NPC476546
Intermediate Similarity	0.7698	NPC13190
Intermediate Similarity	0.7674	NPC477807
Intermediate Similarity	0.7661	NPC226642
Intermediate Similarity	0.7656	NPC208832
Intermediate Similarity	0.7642	NPC212874
Intermediate Similarity	0.7623	NPC176012
Intermediate Similarity	0.7623	NPC272015
Intermediate Similarity	0.76	NPC295980
Intermediate Similarity	0.7581	NPC26798
Intermediate Similarity	0.7581	NPC309448
Intermediate Similarity	0.7578	NPC469347
Intermediate Similarity	0.7578	NPC469348
Intermediate Similarity	0.7578	NPC307642
Intermediate Similarity	0.7578	NPC476693
Intermediate Similarity	0.7559	NPC470748
Intermediate Similarity	0.7557	NPC229962
Intermediate Similarity	0.7557	NPC195560
Intermediate Similarity	0.754	NPC302057
Intermediate Similarity	0.754	NPC476835
Intermediate Similarity	0.752	NPC190395
Intermediate Similarity	0.752	NPC473469
Intermediate Similarity	0.7519	NPC469943
Intermediate Similarity	0.75	NPC207243
Intermediate Similarity	0.75	NPC470885
Intermediate Similarity	0.75	NPC187400
Intermediate Similarity	0.75	NPC221562
Intermediate Similarity	0.75	NPC198325
Intermediate Similarity	0.75	NPC233391
Intermediate Similarity	0.75	NPC50689
Intermediate Similarity	0.7481	NPC160888
Intermediate Similarity	0.7481	NPC475403
Intermediate Similarity	0.7481	NPC475357
Intermediate Similarity	0.7462	NPC148965
Intermediate Similarity	0.746	NPC220427
Intermediate Similarity	0.746	NPC7213
Intermediate Similarity	0.7459	NPC282669
Intermediate Similarity	0.7444	NPC476544
Intermediate Similarity	0.7444	NPC182900
Intermediate Similarity	0.7444	NPC249553
Intermediate Similarity	0.7444	NPC476545
Intermediate Similarity	0.7444	NPC476543
Intermediate Similarity	0.7442	NPC476671
Intermediate Similarity	0.7442	NPC144068
Intermediate Similarity	0.7438	NPC243728
Intermediate Similarity	0.7438	NPC473890
Intermediate Similarity	0.7424	NPC161738
Intermediate Similarity	0.7424	NPC476085
Intermediate Similarity	0.7424	NPC473633
Intermediate Similarity	0.7422	NPC114188
Intermediate Similarity	0.7405	NPC20979
Intermediate Similarity	0.7402	NPC157530
Intermediate Similarity	0.7402	NPC14630
Intermediate Similarity	0.7402	NPC250089
Intermediate Similarity	0.7388	NPC94072
Intermediate Similarity	0.7388	NPC478138
Intermediate Similarity	0.7388	NPC43842
Intermediate Similarity	0.7388	NPC305771
Intermediate Similarity	0.7388	NPC15918
Intermediate Similarity	0.7388	NPC169816
Intermediate Similarity	0.7381	NPC63368
Intermediate Similarity	0.7381	NPC14946
Intermediate Similarity	0.7381	NPC208650
Intermediate Similarity	0.7377	NPC158088
Intermediate Similarity	0.736	NPC475365
Intermediate Similarity	0.7348	NPC476691
Intermediate Similarity	0.7348	NPC476692
Intermediate Similarity	0.7348	NPC10366
Intermediate Similarity	0.7339	NPC288694
Intermediate Similarity	0.7339	NPC312553
Intermediate Similarity	0.7339	NPC159036
Intermediate Similarity	0.7333	NPC256983
Intermediate Similarity	0.7333	NPC295133
Intermediate Similarity	0.7333	NPC202261
Intermediate Similarity	0.7333	NPC257207
Intermediate Similarity	0.7333	NPC106589
Intermediate Similarity	0.7323	NPC128123
Intermediate Similarity	0.7323	NPC51172
Intermediate Similarity	0.7323	NPC246124
Intermediate Similarity	0.7323	NPC125324
Intermediate Similarity	0.7323	NPC159005
Intermediate Similarity	0.7323	NPC180183
Intermediate Similarity	0.7323	NPC6931
Intermediate Similarity	0.7323	NPC49032
Intermediate Similarity	0.7302	NPC152584
Intermediate Similarity	0.7302	NPC208477
Intermediate Similarity	0.7302	NPC127801
Intermediate Similarity	0.7302	NPC194842
Intermediate Similarity	0.7302	NPC208594
Intermediate Similarity	0.7302	NPC269627
Intermediate Similarity	0.7302	NPC69737
Intermediate Similarity	0.7302	NPC160816
Intermediate Similarity	0.7295	NPC474164
Intermediate Similarity	0.7287	NPC92710
Intermediate Similarity	0.728	NPC155010
Intermediate Similarity	0.728	NPC120123
Intermediate Similarity	0.728	NPC475701
Intermediate Similarity	0.728	NPC286969
Intermediate Similarity	0.728	NPC31907

Drug Structure

NPD8449 OpenBabel08211713022D 70 78 0 0 1 0 0 0 0 0999 V2000 2.0870 9.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 5.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -2.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 1.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 4.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 3.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 8.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 3.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 7.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 5.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 7.8623 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 1.5870 8.7284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9938 6.0828 0.0000 C 0 0 1 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 2.1681 -1.4367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1720 1.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -0.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3586 3.4174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7708 2.6084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9518 4.3310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6154 5.9136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2506 5.4136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5749 -0.5231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9871 0.2859 0.0000 C 0 0 2 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 0.9926 0.1813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 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 0.5858 -0.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1775 1.6949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0427 4.4355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5870 6.9963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5870 6.9963 0.0000 N 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 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5694 -0.4186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 1.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4048 0.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 -1.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 6.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 6.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1572 -1.2276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 1.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 0.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 7 8 1 0 0 0 0 7 23 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 1 1 1 0 0 0 20 30 1 0 0 0 0 20 45 1 1 0 0 0 21 3 1 1 0 0 0 21 31 1 0 0 0 0 21 55 1 0 0 0 0 22 4 1 6 0 0 0 22 32 1 0 0 0 0 22 56 1 0 0 0 0 23 43 1 0 0 0 0 24 57 1 6 0 0 0 25 8 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 43 1 6 0 0 0 27 44 1 6 0 0 0 28 16 1 6 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 18 1 1 0 0 0 29 38 1 0 0 0 0 29 58 1 0 0 0 0 30 44 1 6 0 0 0 31 33 1 0 0 0 0 31 48 1 6 0 0 0 32 34 1 0 0 0 0 32 49 1 1 0 0 0 33 35 1 0 0 0 0 33 50 1 1 0 0 0 34 36 1 0 0 0 0 34 51 1 6 0 0 0 35 40 1 0 0 0 0 35 52 1 1 0 0 0 36 41 1 0 0 0 0 36 53 1 6 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 54 1 1 0 0 0 38 59 1 6 0 0 0 39 42 1 0 0 0 0 39 60 1 6 0 0 0 40 55 1 0 0 0 0 40 59 1 6 0 0 0 41 56 1 0 0 0 0 41 60 1 1 0 0 0 42 57 1 1 0 0 0 42 58 1 0 0 0 0 43 5 1 6 0 0 0 44 6 1 6 0 0 0 45 14 1 6 0 0 0 45 46 1 0 0 0 0 45 61 1 0 0 0 0 46 62 1 0 0 0 0 47 63 1 0 0 0 0 48 64 1 0 0 0 0 49 65 1 0 0 0 0 50 66 1 0 0 0 0 51 67 1 0 0 0 0 52 68 1 0 0 0 0 53 69 1 0 0 0 0 54 70 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001478
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	73611
ChEBI
CAS Number

Drug Properties

Molecular Weight	867.50
ALogP	-4.2299
MLogP	4.65
XLogP	2.64
HDA	16
HBD	9
Rotatable Bonds	21
TPSA	238.48
RO5 Violation	2