NPASS drugs

Drug Information

Drug ID:	NPD7880
Drug Name:
Molecular Formula:	C34H37NO8
Canonical SMILES:	O[C@H](CO[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCC(=O)Oc1ccc(cc1)NC(=O)c1ccccc1)COc1ccccc1
Standard InCHI:	InChI=1S/C34H37NO8/c36-26(22-41-27-13-7-4-8-14-27)23-42-33-29(30(37)21-31(33)38)15-9-1-2-10-16-32(39)43-28-19-17-25(18-20-28)35-34(40)24-11-5-3-6-12-24/h1,3-9,11-14,17-20,26,29,31,33,36,38H,2,10,15-16,21-23H2,(H,35,40)/b9-1-/t26-,29-,31+,33+/m0/s1
Standard InCHIKey:	KVSPDLWJCJFYEZ-CZQLRZFZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7880

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	225
0.1-0.2	1074
0.2-0.3	3364
0.3-0.4	7990
0.4-0.5	4868
0.5-0.6	11433
0.6-0.7	1925
0.7-0.8	11
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7326	NPC471652
Intermediate Similarity	0.7219	NPC139506
Intermediate Similarity	0.7219	NPC292143
Intermediate Similarity	0.7214	NPC308895
Intermediate Similarity	0.7166	NPC199737
Intermediate Similarity	0.705	NPC474059
Intermediate Similarity	0.7021	NPC93653
Intermediate Similarity	0.7014	NPC25961
Intermediate Similarity	0.701	NPC478049
Intermediate Similarity	0.701	NPC314948
Intermediate Similarity	0.7005	NPC99724
Remote Similarity	0.6995	NPC217903
Remote Similarity	0.699	NPC283810
Remote Similarity	0.6972	NPC148124
Remote Similarity	0.6955	NPC26928
Remote Similarity	0.6954	NPC288305
Remote Similarity	0.6952	NPC478075
Remote Similarity	0.6952	NPC257266
Remote Similarity	0.6948	NPC116178
Remote Similarity	0.6946	NPC471825
Remote Similarity	0.6943	NPC474814
Remote Similarity	0.6943	NPC112336
Remote Similarity	0.6927	NPC470971
Remote Similarity	0.6923	NPC248903
Remote Similarity	0.6919	NPC469831
Remote Similarity	0.6919	NPC257728
Remote Similarity	0.6907	NPC73280
Remote Similarity	0.69	NPC262725
Remote Similarity	0.6891	NPC471778
Remote Similarity	0.6887	NPC153365
Remote Similarity	0.6878	NPC476218
Remote Similarity	0.6878	NPC108804
Remote Similarity	0.6858	NPC17160
Remote Similarity	0.6858	NPC313720
Remote Similarity	0.6837	NPC321166
Remote Similarity	0.6832	NPC316405
Remote Similarity	0.6829	NPC476205
Remote Similarity	0.6829	NPC476257
Remote Similarity	0.6829	NPC476206
Remote Similarity	0.6829	NPC259791
Remote Similarity	0.6829	NPC476212
Remote Similarity	0.6829	NPC476129
Remote Similarity	0.6829	NPC476207
Remote Similarity	0.6829	NPC476256
Remote Similarity	0.6808	NPC477160
Remote Similarity	0.6794	NPC136573
Remote Similarity	0.6794	NPC176371
Remote Similarity	0.6792	NPC198160
Remote Similarity	0.6779	NPC241263
Remote Similarity	0.6779	NPC90358
Remote Similarity	0.6779	NPC107828
Remote Similarity	0.6769	NPC471648
Remote Similarity	0.6762	NPC475223
Remote Similarity	0.6762	NPC288759
Remote Similarity	0.6762	NPC311357
Remote Similarity	0.6754	NPC19023
Remote Similarity	0.673	NPC207971
Remote Similarity	0.673	NPC246983
Remote Similarity	0.673	NPC475448
Remote Similarity	0.6728	NPC298449
Remote Similarity	0.6716	NPC469829
Remote Similarity	0.6698	NPC313112
Remote Similarity	0.6698	NPC268077
Remote Similarity	0.6698	NPC301292
Remote Similarity	0.6697	NPC329830
Remote Similarity	0.6681	NPC314702
Remote Similarity	0.6667	NPC21483
Remote Similarity	0.6667	NPC295479
Remote Similarity	0.6667	NPC198205
Remote Similarity	0.6667	NPC220241
Remote Similarity	0.6652	NPC170101
Remote Similarity	0.6652	NPC476436
Remote Similarity	0.6651	NPC473460
Remote Similarity	0.6651	NPC112752
Remote Similarity	0.6651	NPC311054
Remote Similarity	0.665	NPC85613
Remote Similarity	0.6636	NPC222561
Remote Similarity	0.6635	NPC308709
Remote Similarity	0.6635	NPC214368
Remote Similarity	0.6634	NPC45389
Remote Similarity	0.6632	NPC257763
Remote Similarity	0.6624	NPC120239
Remote Similarity	0.6619	NPC5374
Remote Similarity	0.6618	NPC469830
Remote Similarity	0.6613	NPC471028
Remote Similarity	0.6605	NPC90185
Remote Similarity	0.6603	NPC198390
Remote Similarity	0.6601	NPC315542
Remote Similarity	0.6601	NPC235194
Remote Similarity	0.6599	NPC126676
Remote Similarity	0.6599	NPC469671
Remote Similarity	0.6595	NPC31081
Remote Similarity	0.6595	NPC65833
Remote Similarity	0.6595	NPC245219
Remote Similarity	0.6594	NPC476220
Remote Similarity	0.6594	NPC160113
Remote Similarity	0.6592	NPC251071
Remote Similarity	0.6587	NPC230313
Remote Similarity	0.6582	NPC132737
Remote Similarity	0.658	NPC320064
Remote Similarity	0.6579	NPC476429
Remote Similarity	0.6571	NPC71124
Remote Similarity	0.6567	NPC5167
Remote Similarity	0.6566	NPC280923
Remote Similarity	0.6565	NPC154922
Remote Similarity	0.6561	NPC316368
Remote Similarity	0.6561	NPC284236
Remote Similarity	0.6553	NPC283207
Remote Similarity	0.655	NPC220560
Remote Similarity	0.655	NPC315631
Remote Similarity	0.6545	NPC478048
Remote Similarity	0.6545	NPC131874
Remote Similarity	0.6542	NPC14339
Remote Similarity	0.6538	NPC316574
Remote Similarity	0.6535	NPC195972
Remote Similarity	0.6533	NPC122886
Remote Similarity	0.6531	NPC314861
Remote Similarity	0.6528	NPC279281
Remote Similarity	0.6528	NPC207873
Remote Similarity	0.6528	NPC100573
Remote Similarity	0.6528	NPC230439
Remote Similarity	0.6528	NPC299761
Remote Similarity	0.6528	NPC92153
Remote Similarity	0.6526	NPC22137
Remote Similarity	0.6526	NPC15987
Remote Similarity	0.6524	NPC17760
Remote Similarity	0.6522	NPC475411
Remote Similarity	0.652	NPC206061
Remote Similarity	0.6516	NPC478046
Remote Similarity	0.6516	NPC180210
Remote Similarity	0.6516	NPC321226
Remote Similarity	0.6516	NPC328856
Remote Similarity	0.6516	NPC314914
Remote Similarity	0.6516	NPC478047
Remote Similarity	0.6515	NPC475183
Remote Similarity	0.6507	NPC243626
Remote Similarity	0.6505	NPC186746
Remote Similarity	0.65	NPC290069
Remote Similarity	0.6497	NPC92589
Remote Similarity	0.6496	NPC113455
Remote Similarity	0.6495	NPC473241
Remote Similarity	0.6495	NPC41216
Remote Similarity	0.6493	NPC234933
Remote Similarity	0.649	NPC114039
Remote Similarity	0.649	NPC206109
Remote Similarity	0.6486	NPC182853
Remote Similarity	0.6481	NPC476258
Remote Similarity	0.6481	NPC304837
Remote Similarity	0.648	NPC209473
Remote Similarity	0.648	NPC299582
Remote Similarity	0.648	NPC238309
Remote Similarity	0.6477	NPC215811
Remote Similarity	0.6476	NPC473458
Remote Similarity	0.6474	NPC302989
Remote Similarity	0.6471	NPC473562
Remote Similarity	0.6471	NPC242756
Remote Similarity	0.6468	NPC9475
Remote Similarity	0.6468	NPC188400
Remote Similarity	0.6468	NPC474366
Remote Similarity	0.6467	NPC242933
Remote Similarity	0.6465	NPC87714
Remote Similarity	0.6459	NPC254957
Remote Similarity	0.6458	NPC93619
Remote Similarity	0.6458	NPC475890
Remote Similarity	0.6457	NPC288110
Remote Similarity	0.6455	NPC291153
Remote Similarity	0.6453	NPC472163
Remote Similarity	0.6452	NPC80098
Remote Similarity	0.645	NPC260504
Remote Similarity	0.645	NPC475174
Remote Similarity	0.645	NPC473278
Remote Similarity	0.645	NPC89809
Remote Similarity	0.6447	NPC310399
Remote Similarity	0.6447	NPC73422
Remote Similarity	0.6447	NPC182131
Remote Similarity	0.6443	NPC469888
Remote Similarity	0.6442	NPC1820
Remote Similarity	0.6441	NPC126556
Remote Similarity	0.6438	NPC218303
Remote Similarity	0.6436	NPC280385
Remote Similarity	0.6436	NPC146370
Remote Similarity	0.6436	NPC475094
Remote Similarity	0.6436	NPC474815
Remote Similarity	0.6435	NPC477161
Remote Similarity	0.6429	NPC198401
Remote Similarity	0.6425	NPC56635
Remote Similarity	0.6425	NPC176113
Remote Similarity	0.6425	NPC477998
Remote Similarity	0.6422	NPC314659
Remote Similarity	0.6422	NPC475133
Remote Similarity	0.6422	NPC293347
Remote Similarity	0.6418	NPC8467
Remote Similarity	0.6417	NPC323798
Remote Similarity	0.6414	NPC472994
Remote Similarity	0.6414	NPC210961
Remote Similarity	0.6414	NPC471651
Remote Similarity	0.6414	NPC270675
Remote Similarity	0.6414	NPC195685
Remote Similarity	0.6414	NPC97812
Remote Similarity	0.6414	NPC477629

Drug Structure

NPD7880 OpenBabel08211712032D 46 49 0 0 1 0 0 0 0 0999 V2000 -0.9230 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7173 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4099 3.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8512 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5833 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4589 4.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6178 2.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8512 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5833 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 3.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 2.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7173 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 0.0511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9236 2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3871 -1.5878 0.0000 C 0 0 0 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 -8.7173 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8512 1.4122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 -0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5833 1.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 1.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8512 2.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 -1.2361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 1.6555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 13 27 2 0 0 0 0 14 27 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 28 2 0 0 0 0 20 28 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 22 1 1 0 0 0 26 36 1 0 0 0 0 27 41 1 0 0 0 0 28 43 1 0 0 0 0 29 15 1 6 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 37 2 0 0 0 0 31 33 1 0 0 0 0 31 38 1 6 0 0 0 32 39 2 0 0 0 0 32 43 1 0 0 0 0 33 42 1 1 0 0 0 34 35 1 0 0 0 0 34 40 2 0 0 0 0 35 44 1 0 0 0 0 36 45 1 0 0 0 0 38 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013504
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311224
ChEBI
CAS Number

Drug Properties

Molecular Weight	587.25
ALogP	-1.9238
MLogP	4.21
XLogP	6.453
HDA	7
HBD	3
Rotatable Bonds	19
TPSA	131.39
RO5 Violation	2