NPASS drugs

Drug Information

Drug ID:	NPD7730
Drug Name:	Dihydroergocryptine Mesylate
Molecular Formula:	C32H43N5O5.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(N=C([C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)O)C(C)C)O)C
Standard InCHI:	InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1
Standard InCHIKey:	TZGKQIBPZOZAKF-PJLVGBPESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7730

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	318
0.1-0.2	1622
0.2-0.3	10217
0.3-0.4	13898
0.4-0.5	1837
0.5-0.6	1562
0.6-0.7	1113
0.7-0.8	303
0.8-0.85	16
0.85-0.9	1
0.9-0.95	2
0.95-1	1

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	0.951	NPC155444
High Similarity	0.9282	NPC56109
High Similarity	0.9282	NPC191382
High Similarity	0.8522	NPC171317
Intermediate Similarity	0.8308	NPC213629
Intermediate Similarity	0.8294	NPC478158
Intermediate Similarity	0.8241	NPC477714
Intermediate Similarity	0.8208	NPC107077
Intermediate Similarity	0.8208	NPC162860
Intermediate Similarity	0.8208	NPC223791
Intermediate Similarity	0.8199	NPC54420
Intermediate Similarity	0.8186	NPC478157
Intermediate Similarity	0.8157	NPC281049
Intermediate Similarity	0.8134	NPC475506
Intermediate Similarity	0.8125	NPC293917
Intermediate Similarity	0.8119	NPC94752
Intermediate Similarity	0.8111	NPC477715
Intermediate Similarity	0.8095	NPC155143
Intermediate Similarity	0.8093	NPC75634
Intermediate Similarity	0.8077	NPC473640
Intermediate Similarity	0.7972	NPC54744
Intermediate Similarity	0.7952	NPC100321
Intermediate Similarity	0.7934	NPC473376
Intermediate Similarity	0.792	NPC475969
Intermediate Similarity	0.792	NPC475859
Intermediate Similarity	0.7902	NPC475338
Intermediate Similarity	0.7902	NPC909
Intermediate Similarity	0.7892	NPC64216
Intermediate Similarity	0.7876	NPC470730
Intermediate Similarity	0.7876	NPC477175
Intermediate Similarity	0.7867	NPC476491
Intermediate Similarity	0.7844	NPC31385
Intermediate Similarity	0.7844	NPC75726
Intermediate Similarity	0.7844	NPC110602
Intermediate Similarity	0.7826	NPC95783
Intermediate Similarity	0.7816	NPC17059
Intermediate Similarity	0.7808	NPC475602
Intermediate Similarity	0.7808	NPC473757
Intermediate Similarity	0.7807	NPC165743
Intermediate Similarity	0.7798	NPC320968
Intermediate Similarity	0.7792	NPC478029
Intermediate Similarity	0.7788	NPC475258
Intermediate Similarity	0.7788	NPC117244
Intermediate Similarity	0.7788	NPC473763
Intermediate Similarity	0.7773	NPC323752
Intermediate Similarity	0.7757	NPC193761
Intermediate Similarity	0.7748	NPC473310
Intermediate Similarity	0.7739	NPC325976
Intermediate Similarity	0.7738	NPC472027
Intermediate Similarity	0.7723	NPC471506
Intermediate Similarity	0.7706	NPC478028
Intermediate Similarity	0.7686	NPC474877
Intermediate Similarity	0.7681	NPC235684
Intermediate Similarity	0.7674	NPC476874
Intermediate Similarity	0.7671	NPC475422
Intermediate Similarity	0.767	NPC228835
Intermediate Similarity	0.7665	NPC24370
Intermediate Similarity	0.7665	NPC319232
Intermediate Similarity	0.7661	NPC87755
Intermediate Similarity	0.7658	NPC470731
Intermediate Similarity	0.7642	NPC326363
Intermediate Similarity	0.7642	NPC470729
Intermediate Similarity	0.7642	NPC477176
Intermediate Similarity	0.7619	NPC63279
Intermediate Similarity	0.7615	NPC473362
Intermediate Similarity	0.7615	NPC166492
Intermediate Similarity	0.7609	NPC477177
Intermediate Similarity	0.7608	NPC321708
Intermediate Similarity	0.7586	NPC297642
Intermediate Similarity	0.7585	NPC165495
Intermediate Similarity	0.7578	NPC251936
Intermediate Similarity	0.7576	NPC89987
Intermediate Similarity	0.7565	NPC69843
Intermediate Similarity	0.7541	NPC472846
Intermediate Similarity	0.7537	NPC314603
Intermediate Similarity	0.7512	NPC160105
Intermediate Similarity	0.7511	NPC126066
Intermediate Similarity	0.7488	NPC265576
Intermediate Similarity	0.7478	NPC476492
Intermediate Similarity	0.7476	NPC11126
Intermediate Similarity	0.7476	NPC248041
Intermediate Similarity	0.7476	NPC126709
Intermediate Similarity	0.7476	NPC283219
Intermediate Similarity	0.7455	NPC250835
Intermediate Similarity	0.7455	NPC477065
Intermediate Similarity	0.744	NPC91179
Intermediate Similarity	0.7431	NPC476073
Intermediate Similarity	0.7427	NPC59269
Intermediate Similarity	0.7427	NPC145885
Intermediate Similarity	0.7427	NPC84827
Intermediate Similarity	0.7427	NPC14113
Intermediate Similarity	0.7425	NPC63031
Intermediate Similarity	0.7422	NPC470732
Intermediate Similarity	0.7419	NPC79129
Intermediate Similarity	0.7419	NPC313985
Intermediate Similarity	0.7419	NPC195461
Intermediate Similarity	0.7419	NPC470497
Intermediate Similarity	0.7419	NPC249150
Intermediate Similarity	0.7419	NPC49196
Intermediate Similarity	0.7419	NPC81654
Intermediate Similarity	0.7416	NPC472294
Intermediate Similarity	0.7415	NPC469938
Intermediate Similarity	0.7407	NPC470499
Intermediate Similarity	0.7391	NPC213468
Intermediate Similarity	0.7391	NPC219336
Intermediate Similarity	0.7391	NPC19170
Intermediate Similarity	0.739	NPC315467
Intermediate Similarity	0.7385	NPC300183
Intermediate Similarity	0.7381	NPC15102
Intermediate Similarity	0.7379	NPC267885
Intermediate Similarity	0.7368	NPC19679
Intermediate Similarity	0.7368	NPC472108
Intermediate Similarity	0.7368	NPC139291
Intermediate Similarity	0.7366	NPC153400
Intermediate Similarity	0.7366	NPC471194
Intermediate Similarity	0.7366	NPC6865
Intermediate Similarity	0.7366	NPC161861
Intermediate Similarity	0.7366	NPC153980
Intermediate Similarity	0.7366	NPC471193
Intermediate Similarity	0.7361	NPC227582
Intermediate Similarity	0.7359	NPC472762
Intermediate Similarity	0.7356	NPC469896
Intermediate Similarity	0.7353	NPC194411
Intermediate Similarity	0.7343	NPC183662
Intermediate Similarity	0.7343	NPC15573
Intermediate Similarity	0.7343	NPC68354
Intermediate Similarity	0.7343	NPC217372
Intermediate Similarity	0.734	NPC474561
Intermediate Similarity	0.734	NPC49954
Intermediate Similarity	0.7339	NPC252338
Intermediate Similarity	0.7336	NPC47190
Intermediate Similarity	0.7336	NPC474896
Intermediate Similarity	0.733	NPC203468
Intermediate Similarity	0.733	NPC149155
Intermediate Similarity	0.733	NPC110500
Intermediate Similarity	0.733	NPC475288
Intermediate Similarity	0.7327	NPC50503
Intermediate Similarity	0.7324	NPC469470
Intermediate Similarity	0.7324	NPC469501
Intermediate Similarity	0.7321	NPC72956
Intermediate Similarity	0.7316	NPC474196
Intermediate Similarity	0.7315	NPC11445
Intermediate Similarity	0.7314	NPC471564
Intermediate Similarity	0.7311	NPC472207
Intermediate Similarity	0.7304	NPC31097
Intermediate Similarity	0.7304	NPC253987
Intermediate Similarity	0.7304	NPC327095
Intermediate Similarity	0.7304	NPC312942
Intermediate Similarity	0.7304	NPC63751
Intermediate Similarity	0.73	NPC184225
Intermediate Similarity	0.7297	NPC323927
Intermediate Similarity	0.7296	NPC33949
Intermediate Similarity	0.7296	NPC297862
Intermediate Similarity	0.7294	NPC74413
Intermediate Similarity	0.7293	NPC272174
Intermediate Similarity	0.7291	NPC478010
Intermediate Similarity	0.7291	NPC478009
Intermediate Similarity	0.729	NPC243716
Intermediate Similarity	0.7286	NPC472109
Intermediate Similarity	0.7286	NPC472110
Intermediate Similarity	0.7282	NPC472123
Intermediate Similarity	0.7281	NPC229332
Intermediate Similarity	0.7277	NPC175474
Intermediate Similarity	0.7273	NPC40455
Intermediate Similarity	0.7273	NPC471891
Intermediate Similarity	0.7273	NPC260900
Intermediate Similarity	0.7269	NPC157828
Intermediate Similarity	0.7269	NPC41679
Intermediate Similarity	0.7269	NPC195239
Intermediate Similarity	0.7265	NPC314957
Intermediate Similarity	0.7265	NPC314882
Intermediate Similarity	0.7264	NPC56765
Intermediate Similarity	0.7257	NPC229348
Intermediate Similarity	0.7256	NPC472113
Intermediate Similarity	0.7254	NPC14812
Intermediate Similarity	0.7248	NPC52557
Intermediate Similarity	0.7246	NPC37423
Intermediate Similarity	0.7246	NPC70155
Intermediate Similarity	0.7246	NPC275305
Intermediate Similarity	0.7244	NPC82370
Intermediate Similarity	0.7243	NPC472112
Intermediate Similarity	0.7241	NPC235885
Intermediate Similarity	0.7225	NPC313640
Intermediate Similarity	0.7225	NPC176199
Intermediate Similarity	0.7225	NPC215795
Intermediate Similarity	0.7224	NPC476493
Intermediate Similarity	0.722	NPC477109
Intermediate Similarity	0.722	NPC477107
Intermediate Similarity	0.722	NPC477108
Intermediate Similarity	0.7218	NPC478006
Intermediate Similarity	0.7217	NPC474195
Intermediate Similarity	0.7212	NPC475778
Intermediate Similarity	0.7209	NPC472097
Intermediate Similarity	0.7208	NPC81175
Intermediate Similarity	0.7205	NPC475736
Intermediate Similarity	0.7204	NPC143533
Intermediate Similarity	0.72	NPC234999
Intermediate Similarity	0.7198	NPC476817
Intermediate Similarity	0.7193	NPC203614
Intermediate Similarity	0.7193	NPC471192

Drug Structure

NPD7730 OpenBabel08211712032D 51 56 0 0 1 0 0 0 0 0999 V2000 2.3675 -0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 -7.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 -6.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8853 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2850 -5.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -5.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4848 -5.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0853 -5.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -5.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -4.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 -2.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8846 -4.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4857 -2.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0864 -2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0846 -3.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -1.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1753 -6.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2861 -3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0844 -4.1190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4852 -4.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6851 -4.1194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0858 -4.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6853 -3.1952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5511 -3.0595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0473 -4.9380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2856 -4.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2421 -4.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 -3.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -3.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 -4.6045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9866 -4.6865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8862 -4.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 -4.1186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8851 -2.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 -4.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -3.7473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 -5.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -2.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7394 -2.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 -5.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 -5.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -8.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -9.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -10.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -9.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -9.1505 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.8207 -4.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 -6.0638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -6.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -8.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 35 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 21 1 0 0 0 0 9 23 2 0 0 0 0 10 26 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 1 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 13 1 1 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 23 33 1 0 0 0 0 24 14 1 6 0 0 0 24 35 1 0 0 0 0 25 12 1 6 0 0 0 25 29 1 0 0 0 0 25 37 1 0 0 0 0 26 32 1 6 0 0 0 26 36 1 0 0 0 0 28 34 2 3 0 0 0 28 38 1 0 0 0 0 29 36 1 0 0 0 0 29 39 2 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 30 40 2 0 0 0 0 31 18 1 1 0 0 0 31 34 1 0 0 0 0 31 42 1 0 0 0 0 32 37 1 0 0 0 0 32 41 1 6 0 0 0 32 42 1 0 0 0 0 33 48 1 0 0 0 0 38 49 1 0 0 0 0 41 50 1 0 0 0 0 43 47 1 0 0 0 0 44 47 1 0 0 0 0 44 51 1 0 0 0 0 45 47 2 0 0 0 0 46 47 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	577.33
ALogP	-1.1964
MLogP	3.88
XLogP	3.153
HDA	10
HBD	3
Rotatable Bonds	12
TPSA	121.7
RO5 Violation	0