NPASS drugs

Drug Information

Drug ID:	NPD8470
Drug Name:
Molecular Formula:	C46H63NO15
Canonical SMILES:	C=CC1O[C@H]2C[C@H]3OC[C@]3([C@@H]3[C@@]2([C@@H](O1)[C@@H](OC(=O)C)C1=C(C)[C@H](C[C@@]([C@H]3OC(=O)c2ccccc2)(C1(C)C)O)OC(=O)C([C@@H](N=C(OC(C)(C)C)O)CC(C)C)O)C)OC(=O)C
Standard InCHI:	InChI=1S/C46H63NO15/c1-13-32-58-30-20-31-45(22-55-31,61-26(6)49)36-38(60-39(51)27-17-15-14-16-18-27)46(54)21-29(57-40(52)34(50)28(19-23(2)3)47-41(53)62-42(7,8)9)24(4)33(43(46,10)11)35(56-25(5)48)37(59-32)44(30,36)12/h13-18,23,28-32,34-38,50,54H,1,19-22H2,2-12H3,(H,47,53)/t28-,29-,30-,31+,32?,34?,35-,36-,37-,38-,44+,45-,46+/m0/s1
Standard InCHIKey:	FDTAUJJRHBRHIJ-MUVVMLKJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8470

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	160
0.1-0.2	740
0.2-0.3	1738
0.3-0.4	3780
0.4-0.5	7606
0.5-0.6	11153
0.6-0.7	5121
0.7-0.8	496
0.8-0.85	75
0.85-0.9	21
0.9-0.95	0
0.95-1	0

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	0.8953	NPC471623
High Similarity	0.8927	NPC472392
High Similarity	0.8927	NPC472375
High Similarity	0.8876	NPC472391
High Similarity	0.8786	NPC327699
High Similarity	0.8778	NPC289383
High Similarity	0.8729	NPC116862
High Similarity	0.8686	NPC275170
High Similarity	0.8686	NPC473400
High Similarity	0.8686	NPC473300
High Similarity	0.8686	NPC471629
High Similarity	0.8686	NPC306001
High Similarity	0.8686	NPC317882
High Similarity	0.8686	NPC206211
High Similarity	0.8686	NPC475336
High Similarity	0.8686	NPC471754
High Similarity	0.8686	NPC453583
High Similarity	0.8686	NPC324251
High Similarity	0.8675	NPC471493
High Similarity	0.8636	NPC33372
High Similarity	0.8636	NPC67246
Intermediate Similarity	0.8492	NPC321072
Intermediate Similarity	0.8492	NPC242662
Intermediate Similarity	0.8492	NPC215892
Intermediate Similarity	0.8492	NPC191193
Intermediate Similarity	0.8444	NPC471606
Intermediate Similarity	0.8444	NPC208553
Intermediate Similarity	0.8444	NPC181964
Intermediate Similarity	0.8428	NPC38696
Intermediate Similarity	0.8418	NPC34012
Intermediate Similarity	0.8398	NPC473558
Intermediate Similarity	0.8303	NPC469422
Intermediate Similarity	0.8303	NPC34066
Intermediate Similarity	0.8297	NPC473490
Intermediate Similarity	0.8282	NPC469448
Intermediate Similarity	0.8272	NPC217918
Intermediate Similarity	0.8242	NPC219419
Intermediate Similarity	0.8242	NPC134685
Intermediate Similarity	0.8242	NPC36607
Intermediate Similarity	0.8242	NPC11588
Intermediate Similarity	0.8242	NPC229545
Intermediate Similarity	0.8242	NPC248265
Intermediate Similarity	0.8232	NPC469415
Intermediate Similarity	0.8214	NPC477623
Intermediate Similarity	0.821	NPC474935
Intermediate Similarity	0.8193	NPC469398
Intermediate Similarity	0.8193	NPC114357
Intermediate Similarity	0.8193	NPC155329
Intermediate Similarity	0.8193	NPC259144
Intermediate Similarity	0.8171	NPC91730
Intermediate Similarity	0.8171	NPC303429
Intermediate Similarity	0.8171	NPC222102
Intermediate Similarity	0.8155	NPC469399
Intermediate Similarity	0.8133	NPC133430
Intermediate Similarity	0.8133	NPC469477
Intermediate Similarity	0.8121	NPC197037
Intermediate Similarity	0.811	NPC476975
Intermediate Similarity	0.8084	NPC5115
Intermediate Similarity	0.8084	NPC132599
Intermediate Similarity	0.8084	NPC473611
Intermediate Similarity	0.8084	NPC469730
Intermediate Similarity	0.8084	NPC473632
Intermediate Similarity	0.8075	NPC472546
Intermediate Similarity	0.8063	NPC472547
Intermediate Similarity	0.8061	NPC473214
Intermediate Similarity	0.8061	NPC470245
Intermediate Similarity	0.8047	NPC476784
Intermediate Similarity	0.8037	NPC472571
Intermediate Similarity	0.8037	NPC476973
Intermediate Similarity	0.8037	NPC96903
Intermediate Similarity	0.8037	NPC471104
Intermediate Similarity	0.8037	NPC29704
Intermediate Similarity	0.8037	NPC174982
Intermediate Similarity	0.8037	NPC472572
Intermediate Similarity	0.8037	NPC472575
Intermediate Similarity	0.8037	NPC472568
Intermediate Similarity	0.8037	NPC158663
Intermediate Similarity	0.8037	NPC470157
Intermediate Similarity	0.8037	NPC171525
Intermediate Similarity	0.8037	NPC184817
Intermediate Similarity	0.8037	NPC470159
Intermediate Similarity	0.8037	NPC200471
Intermediate Similarity	0.8037	NPC70403
Intermediate Similarity	0.8037	NPC177940
Intermediate Similarity	0.8037	NPC473088
Intermediate Similarity	0.8037	NPC469349
Intermediate Similarity	0.8012	NPC16912
Intermediate Similarity	0.8012	NPC470153
Intermediate Similarity	0.8012	NPC87448
Intermediate Similarity	0.8012	NPC472576
Intermediate Similarity	0.8012	NPC41481
Intermediate Similarity	0.8012	NPC291599
Intermediate Similarity	0.8012	NPC27377
Intermediate Similarity	0.8012	NPC97947
Intermediate Similarity	0.8012	NPC118080
Intermediate Similarity	0.8	NPC473215
Intermediate Similarity	0.7989	NPC102465
Intermediate Similarity	0.7988	NPC469417
Intermediate Similarity	0.7987	NPC472372
Intermediate Similarity	0.7987	NPC472374
Intermediate Similarity	0.7977	NPC473468
Intermediate Similarity	0.7977	NPC473557
Intermediate Similarity	0.7977	NPC475567
Intermediate Similarity	0.7976	NPC472549
Intermediate Similarity	0.7975	NPC472570
Intermediate Similarity	0.7975	NPC472573
Intermediate Similarity	0.7975	NPC95265
Intermediate Similarity	0.7975	NPC475122
Intermediate Similarity	0.7975	NPC188865
Intermediate Similarity	0.7975	NPC57628
Intermediate Similarity	0.7975	NPC11685
Intermediate Similarity	0.7975	NPC95810
Intermediate Similarity	0.7975	NPC475759
Intermediate Similarity	0.7975	NPC70716
Intermediate Similarity	0.7975	NPC163719
Intermediate Similarity	0.7975	NPC125106
Intermediate Similarity	0.7975	NPC472569
Intermediate Similarity	0.7975	NPC241951
Intermediate Similarity	0.7975	NPC25768
Intermediate Similarity	0.7975	NPC470152
Intermediate Similarity	0.7975	NPC476974
Intermediate Similarity	0.7965	NPC150893
Intermediate Similarity	0.7965	NPC329960
Intermediate Similarity	0.7965	NPC295408
Intermediate Similarity	0.7952	NPC7095
Intermediate Similarity	0.7952	NPC476173
Intermediate Similarity	0.795	NPC97667
Intermediate Similarity	0.795	NPC90614
Intermediate Similarity	0.795	NPC275592
Intermediate Similarity	0.795	NPC100913
Intermediate Similarity	0.795	NPC171207
Intermediate Similarity	0.7943	NPC278272
Intermediate Similarity	0.7943	NPC120667
Intermediate Similarity	0.7937	NPC39549
Intermediate Similarity	0.7931	NPC475198
Intermediate Similarity	0.7931	NPC475531
Intermediate Similarity	0.7931	NPC475175
Intermediate Similarity	0.7927	NPC472556
Intermediate Similarity	0.7917	NPC472658
Intermediate Similarity	0.7917	NPC472657
Intermediate Similarity	0.7914	NPC91703
Intermediate Similarity	0.7914	NPC163087
Intermediate Similarity	0.7907	NPC253738
Intermediate Similarity	0.7901	NPC224491
Intermediate Similarity	0.7892	NPC270590
Intermediate Similarity	0.7892	NPC301556
Intermediate Similarity	0.7892	NPC92293
Intermediate Similarity	0.7892	NPC471101
Intermediate Similarity	0.7892	NPC60509
Intermediate Similarity	0.7892	NPC250046
Intermediate Similarity	0.7892	NPC81698
Intermediate Similarity	0.7892	NPC266265
Intermediate Similarity	0.7882	NPC472393
Intermediate Similarity	0.7879	NPC20255
Intermediate Similarity	0.7875	NPC472551
Intermediate Similarity	0.7875	NPC472545
Intermediate Similarity	0.7874	NPC477491
Intermediate Similarity	0.787	NPC26033
Intermediate Similarity	0.787	NPC21410
Intermediate Similarity	0.787	NPC473670
Intermediate Similarity	0.787	NPC228204
Intermediate Similarity	0.7857	NPC472548
Intermediate Similarity	0.7849	NPC476077
Intermediate Similarity	0.7844	NPC112216
Intermediate Similarity	0.7844	NPC165260
Intermediate Similarity	0.7844	NPC198455
Intermediate Similarity	0.7844	NPC161239
Intermediate Similarity	0.7841	NPC477469
Intermediate Similarity	0.7841	NPC477466
Intermediate Similarity	0.7841	NPC477473
Intermediate Similarity	0.7841	NPC477471
Intermediate Similarity	0.7831	NPC281717
Intermediate Similarity	0.7831	NPC473760
Intermediate Similarity	0.7824	NPC106895
Intermediate Similarity	0.7824	NPC217091
Intermediate Similarity	0.7821	NPC475345
Intermediate Similarity	0.7818	NPC311825
Intermediate Similarity	0.7818	NPC92867
Intermediate Similarity	0.7818	NPC125882
Intermediate Similarity	0.7818	NPC127857
Intermediate Similarity	0.7812	NPC473216
Intermediate Similarity	0.7812	NPC473399
Intermediate Similarity	0.7811	NPC257213
Intermediate Similarity	0.7811	NPC304876
Intermediate Similarity	0.7811	NPC1173
Intermediate Similarity	0.7811	NPC471135
Intermediate Similarity	0.7811	NPC472005
Intermediate Similarity	0.7811	NPC265395
Intermediate Similarity	0.7811	NPC237549
Intermediate Similarity	0.7811	NPC472022
Intermediate Similarity	0.7811	NPC473414
Intermediate Similarity	0.7811	NPC242262
Intermediate Similarity	0.7811	NPC158333
Intermediate Similarity	0.7811	NPC472030
Intermediate Similarity	0.7811	NPC256142
Intermediate Similarity	0.7811	NPC249471
Intermediate Similarity	0.7809	NPC476113
Intermediate Similarity	0.7798	NPC471103
Intermediate Similarity	0.7798	NPC101043
Intermediate Similarity	0.7798	NPC306799

Drug Structure

NPD8470 OpenBabel08211713022D 65 70 0 0 1 0 0 0 0 0999 V2000 2.3579 4.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 -2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 -1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 2.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 4.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5136 2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5136 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 4.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -4.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -3.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 -4.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 -3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 2.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 3.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -2.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9055 1.6336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9432 1.6336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9432 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9432 3.2673 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6657 2.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 0.8168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1070 2.5625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4716 0.8168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4716 2.4504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1070 0.7048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7120 -1.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6336 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 -1.6657 1.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8104 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8795 3.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 0.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -1.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -0.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 0.6281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 -0.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 3.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 1.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4345 -1.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 0.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 2.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 2.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 1.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 42 1 0 0 0 0 8 42 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 43 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 27 2 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 29 1 0 0 0 0 21 46 1 0 0 0 0 22 45 1 0 0 0 0 22 55 1 0 0 0 0 24 29 1 0 0 0 0 24 33 2 0 0 0 0 25 48 2 0 0 0 0 25 56 1 0 0 0 0 26 49 2 0 0 0 0 26 61 1 0 0 0 0 27 39 1 0 0 0 0 28 19 1 1 0 0 0 28 34 1 0 0 0 0 28 47 1 0 0 0 0 29 57 1 1 0 0 0 30 44 1 1 0 0 0 30 58 1 0 0 0 0 31 45 1 1 0 0 0 31 55 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 35 1 0 0 0 0 33 43 1 0 0 0 0 34 40 1 0 0 0 0 34 50 1 0 0 0 0 35 37 1 0 0 0 0 35 56 1 6 0 0 0 36 38 1 0 0 0 0 36 44 1 1 0 0 0 36 45 1 0 0 0 0 37 44 1 6 0 0 0 37 59 1 0 0 0 0 38 46 1 6 0 0 0 38 60 1 0 0 0 0 39 51 2 0 0 0 0 39 60 1 0 0 0 0 40 52 2 0 0 0 0 40 57 1 0 0 0 0 41 47 2 3 0 0 0 41 53 1 0 0 0 0 41 62 1 0 0 0 0 42 62 1 0 0 0 0 43 46 1 0 0 0 0 44 12 1 1 0 0 0 45 61 1 6 0 0 0 46 54 1 6 0 0 0 50 63 1 0 0 0 0 53 64 1 0 0 0 0 54 65 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002094
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57339443
ChEBI
CAS Number

Drug Properties

Molecular Weight	869.42
ALogP	2.1016
MLogP	4.76
XLogP	6.639
HDA	16
HBD	3
Rotatable Bonds	31
TPSA	215.17
RO5 Violation	3