Drug Information

Drug ID:  NPD4076
Drug Name:  Methylergonovine Maleate
Molecular Formula:  C20H25N3O2.C4H4O4
Canonical SMILES:  OC(=O)/C=CC(=O)O.CC[C@H](N=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)O)CO
Standard InCHI:  InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,18-;/m1./s1
Standard InCHIKey:  NOFOWWRHEPHDCY-DAUURJMHSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4076

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.


  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 0.9937 NPC68354
High Similarity 0.9811 NPC37423
High Similarity 0.9811 NPC275305
High Similarity 0.9623 NPC194411
High Similarity 0.9509 NPC215795
High Similarity 0.9509 NPC176199
High Similarity 0.9062 NPC318065
High Similarity 0.9062 NPC206819
High Similarity 0.9012 NPC95783
High Similarity 0.8827 NPC56765
High Similarity 0.8788 NPC474561
High Similarity 0.8788 NPC49954
High Similarity 0.8735 NPC63751
High Similarity 0.8735 NPC201700
High Similarity 0.8675 NPC54988
High Similarity 0.865 NPC469762
High Similarity 0.8647 NPC151939
High Similarity 0.8606 NPC282231
High Similarity 0.8598 NPC41257
High Similarity 0.8589 NPC51054
High Similarity 0.8589 NPC469785
High Similarity 0.8554 NPC194640
High Similarity 0.8554 NPC311276
High Similarity 0.8553 NPC314372
High Similarity 0.8545 NPC279918
High Similarity 0.8537 NPC286427
Intermediate Similarity 0.8466 NPC469760
Intermediate Similarity 0.8466 NPC259644
Intermediate Similarity 0.8466 NPC469786
Intermediate Similarity 0.8466 NPC73952
Intermediate Similarity 0.8466 NPC25008
Intermediate Similarity 0.8466 NPC469763
Intermediate Similarity 0.8466 NPC469765
Intermediate Similarity 0.8452 NPC160105
Intermediate Similarity 0.8448 NPC19679
Intermediate Similarity 0.8443 NPC40779
Intermediate Similarity 0.8439 NPC300688
Intermediate Similarity 0.843 NPC59269
Intermediate Similarity 0.8428 NPC190296
Intermediate Similarity 0.8415 NPC75540
Intermediate Similarity 0.8415 NPC211572
Intermediate Similarity 0.8415 NPC70922
Intermediate Similarity 0.8415 NPC80597
Intermediate Similarity 0.8415 NPC212376
Intermediate Similarity 0.8412 NPC470498
Intermediate Similarity 0.8398 NPC229332
Intermediate Similarity 0.8391 NPC233936
Intermediate Similarity 0.8363 NPC313791
Intermediate Similarity 0.8363 NPC314603
Intermediate Similarity 0.8344 NPC105818
Intermediate Similarity 0.8344 NPC24678
Intermediate Similarity 0.8343 NPC163055
Intermediate Similarity 0.8333 NPC90723
Intermediate Similarity 0.8305 NPC474707
Intermediate Similarity 0.8303 NPC470507
Intermediate Similarity 0.8295 NPC228835
Intermediate Similarity 0.8263 NPC230869
Intermediate Similarity 0.8258 NPC317030
Intermediate Similarity 0.8258 NPC204565
Intermediate Similarity 0.8246 NPC280548
Intermediate Similarity 0.8239 NPC73767
Intermediate Similarity 0.8232 NPC33421
Intermediate Similarity 0.8225 NPC102423
Intermediate Similarity 0.8218 NPC248454
Intermediate Similarity 0.8214 NPC44773
Intermediate Similarity 0.8214 NPC215584
Intermediate Similarity 0.8212 NPC65215
Intermediate Similarity 0.8212 NPC173028
Intermediate Similarity 0.821 NPC159856
Intermediate Similarity 0.8208 NPC189812
Intermediate Similarity 0.8208 NPC329688
Intermediate Similarity 0.8193 NPC38736
Intermediate Similarity 0.8187 NPC469779
Intermediate Similarity 0.8187 NPC469780
Intermediate Similarity 0.8187 NPC469783
Intermediate Similarity 0.8187 NPC469761
Intermediate Similarity 0.8187 NPC469784
Intermediate Similarity 0.8187 NPC469768
Intermediate Similarity 0.8187 NPC469767
Intermediate Similarity 0.8171 NPC37548
Intermediate Similarity 0.8171 NPC11126
Intermediate Similarity 0.8171 NPC213468
Intermediate Similarity 0.8155 NPC92796
Intermediate Similarity 0.8155 NPC135141
Intermediate Similarity 0.815 NPC34508
Intermediate Similarity 0.8146 NPC15102
Intermediate Similarity 0.8144 NPC184476
Intermediate Similarity 0.8137 NPC469766
Intermediate Similarity 0.8125 NPC110126
Intermediate Similarity 0.8121 NPC53947
Intermediate Similarity 0.8118 NPC472587
Intermediate Similarity 0.8113 NPC84911
Intermediate Similarity 0.811 NPC471957
Intermediate Similarity 0.8107 NPC131718
Intermediate Similarity 0.8101 NPC94752
Intermediate Similarity 0.8061 NPC187951
Intermediate Similarity 0.8059 NPC16667
Intermediate Similarity 0.805 NPC261195
Intermediate Similarity 0.805 NPC29886
Intermediate Similarity 0.805 NPC96102
Intermediate Similarity 0.8036 NPC285469
Intermediate Similarity 0.8033 NPC474177
Intermediate Similarity 0.8 NPC105127
Intermediate Similarity 0.7989 NPC133366
Intermediate Similarity 0.7977 NPC317430
Intermediate Similarity 0.7966 NPC270009
Intermediate Similarity 0.7965 NPC470508
Intermediate Similarity 0.7956 NPC17059
Intermediate Similarity 0.7952 NPC124005
Intermediate Similarity 0.7944 NPC280290
Intermediate Similarity 0.7943 NPC472123
Intermediate Similarity 0.7939 NPC143872
Intermediate Similarity 0.7939 NPC288838
Intermediate Similarity 0.7927 NPC242556
Intermediate Similarity 0.7926 NPC300183
Intermediate Similarity 0.7917 NPC200214
Intermediate Similarity 0.7892 NPC294693
Intermediate Similarity 0.7889 NPC165495
Intermediate Similarity 0.7882 NPC216643
Intermediate Similarity 0.788 NPC47190
Intermediate Similarity 0.7877 NPC192270
Intermediate Similarity 0.7874 NPC154293
Intermediate Similarity 0.7872 NPC470497
Intermediate Similarity 0.787 NPC207726
Intermediate Similarity 0.7865 NPC314957
Intermediate Similarity 0.7861 NPC473640
Intermediate Similarity 0.7857 NPC470233
Intermediate Similarity 0.7857 NPC216713
Intermediate Similarity 0.7853 NPC267885
Intermediate Similarity 0.7853 NPC279081
Intermediate Similarity 0.7846 NPC475602
Intermediate Similarity 0.7836 NPC67056
Intermediate Similarity 0.7833 NPC48938
Intermediate Similarity 0.7816 NPC49217
Intermediate Similarity 0.7814 NPC213629
Intermediate Similarity 0.7811 NPC325903
Intermediate Similarity 0.78 NPC155444
Intermediate Similarity 0.7799 NPC82295
Intermediate Similarity 0.7797 NPC203468
Intermediate Similarity 0.7797 NPC110500
Intermediate Similarity 0.7797 NPC149155
Intermediate Similarity 0.7791 NPC473320
Intermediate Similarity 0.7789 NPC193761
Intermediate Similarity 0.7784 NPC21605
Intermediate Similarity 0.7784 NPC6982
Intermediate Similarity 0.7778 NPC71037
Intermediate Similarity 0.7766 NPC265576
Intermediate Similarity 0.7765 NPC248041
Intermediate Similarity 0.7765 NPC471458
Intermediate Similarity 0.7765 NPC126709
Intermediate Similarity 0.7749 NPC98715
Intermediate Similarity 0.7747 NPC163421
Intermediate Similarity 0.7747 NPC188387
Intermediate Similarity 0.7744 NPC230002
Intermediate Similarity 0.7738 NPC321911
Intermediate Similarity 0.7737 NPC475506
Intermediate Similarity 0.7736 NPC22079
Intermediate Similarity 0.7735 NPC472108
Intermediate Similarity 0.7735 NPC139291
Intermediate Similarity 0.7725 NPC100321
Intermediate Similarity 0.7725 NPC129042
Intermediate Similarity 0.7717 NPC321708
Intermediate Similarity 0.7709 NPC293472
Intermediate Similarity 0.7709 NPC14113
Intermediate Similarity 0.7709 NPC145885
Intermediate Similarity 0.7709 NPC84827
Intermediate Similarity 0.7705 NPC235684
Intermediate Similarity 0.7701 NPC157828
Intermediate Similarity 0.7701 NPC195239
Intermediate Similarity 0.7697 NPC63157
Intermediate Similarity 0.7697 NPC472586
Intermediate Similarity 0.7697 NPC473868
Intermediate Similarity 0.7697 NPC293216
Intermediate Similarity 0.7696 NPC155143
Intermediate Similarity 0.7696 NPC476874
Intermediate Similarity 0.7688 NPC473342
Intermediate Similarity 0.7688 NPC304187
Intermediate Similarity 0.7688 NPC477166
Intermediate Similarity 0.7688 NPC477167
Intermediate Similarity 0.7679 NPC179787
Intermediate Similarity 0.7679 NPC469811
Intermediate Similarity 0.7679 NPC201380
Intermediate Similarity 0.7679 NPC477134
Intermediate Similarity 0.7672 NPC470499
Intermediate Similarity 0.767 NPC78020
Intermediate Similarity 0.7669 NPC314102
Intermediate Similarity 0.7669 NPC251722
Intermediate Similarity 0.7667 NPC472443
Intermediate Similarity 0.7667 NPC283219
Intermediate Similarity 0.766 NPC11445
Intermediate Similarity 0.7654 NPC288785
Intermediate Similarity 0.7637 NPC472109
Intermediate Similarity 0.7637 NPC469358
Intermediate Similarity 0.7637 NPC472110
Intermediate Similarity 0.7636 NPC59084
Intermediate Similarity 0.7632 NPC32200
Intermediate Similarity 0.763 NPC475990
Intermediate Similarity 0.7629 NPC225821
Intermediate Similarity 0.7629 NPC323927
Intermediate Similarity 0.7629 NPC54420

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  339.19
ALogP  -1.0833
MLogP  3.11
XLogP  1.714
HDA  5
HBD  3
Rotatable Bonds  8
TPSA  71.85
RO5 Violation  0