Drug Information

Drug ID:  NPD4967
Drug Name:  Picropodophyllotoxin
Molecular Formula:  C22H22O8
Canonical SMILES:  COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O
Standard InCHI:  InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1
Standard InCHIKey:  YJGVMLPVUAXIQN-HAEOHBJNSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4967

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 1.0 NPC237946
High Similarity 1.0 NPC32373
High Similarity 0.9933 NPC207584
High Similarity 0.9933 NPC19947
High Similarity 0.9801 NPC119910
High Similarity 0.9801 NPC91634
High Similarity 0.9801 NPC268718
High Similarity 0.9801 NPC150943
High Similarity 0.9797 NPC245948
High Similarity 0.9737 NPC288149
High Similarity 0.9671 NPC96593
High Similarity 0.9662 NPC210642
High Similarity 0.9662 NPC13985
High Similarity 0.961 NPC116759
High Similarity 0.961 NPC14294
High Similarity 0.9608 NPC152424
High Similarity 0.9608 NPC100465
High Similarity 0.9539 NPC163527
High Similarity 0.9539 NPC181168
High Similarity 0.9539 NPC115281
High Similarity 0.9481 NPC115624
High Similarity 0.947 NPC103197
High Similarity 0.947 NPC30009
High Similarity 0.947 NPC273578
High Similarity 0.9463 NPC149505
High Similarity 0.9427 NPC185498
High Similarity 0.9423 NPC222531
High Similarity 0.9404 NPC178574
High Similarity 0.9404 NPC65591
High Similarity 0.9392 NPC80230
High Similarity 0.9392 NPC304687
High Similarity 0.9392 NPC101755
High Similarity 0.9392 NPC104024
High Similarity 0.9392 NPC65574
High Similarity 0.9363 NPC306475
High Similarity 0.9338 NPC56184
High Similarity 0.9308 NPC179240
High Similarity 0.9267 NPC262455
High Similarity 0.9267 NPC177476
High Similarity 0.9267 NPC477698
High Similarity 0.9216 NPC136757
High Similarity 0.9145 NPC303519
High Similarity 0.9145 NPC164082
High Similarity 0.9139 NPC477695
High Similarity 0.9139 NPC474965
High Similarity 0.9139 NPC293757
High Similarity 0.9139 NPC668
High Similarity 0.9139 NPC174512
High Similarity 0.9119 NPC174734
High Similarity 0.9119 NPC474042
High Similarity 0.9085 NPC477699
High Similarity 0.9079 NPC473989
High Similarity 0.9079 NPC24425
High Similarity 0.9073 NPC304821
High Similarity 0.9054 NPC40237
High Similarity 0.9054 NPC287124
High Similarity 0.9054 NPC151423
High Similarity 0.902 NPC477700
High Similarity 0.9013 NPC145569
High Similarity 0.9013 NPC216223
High Similarity 0.9006 NPC117911
High Similarity 0.8968 NPC348849
High Similarity 0.8968 NPC312763
High Similarity 0.8968 NPC178195
High Similarity 0.8947 NPC316676
High Similarity 0.8947 NPC40654
High Similarity 0.8947 NPC262804
High Similarity 0.8947 NPC325720
High Similarity 0.894 NPC3982
High Similarity 0.894 NPC212890
High Similarity 0.8933 NPC92693
High Similarity 0.8933 NPC477701
High Similarity 0.8933 NPC166884
High Similarity 0.8933 NPC141569
High Similarity 0.8933 NPC218841
High Similarity 0.8933 NPC475000
High Similarity 0.8926 NPC176586
High Similarity 0.8926 NPC210354
High Similarity 0.8924 NPC474770
High Similarity 0.891 NPC238834
High Similarity 0.8896 NPC32079
High Similarity 0.8889 NPC125570
High Similarity 0.8874 NPC477702
High Similarity 0.8867 NPC474288
High Similarity 0.8861 NPC474043
High Similarity 0.8846 NPC473425
High Similarity 0.8827 NPC79322
High Similarity 0.8816 NPC193779
High Similarity 0.8812 NPC22130
High Similarity 0.8812 NPC116838
High Similarity 0.8808 NPC177644
High Similarity 0.8808 NPC191158
High Similarity 0.8805 NPC470637
High Similarity 0.879 NPC234730
High Similarity 0.8782 NPC473236
High Similarity 0.8782 NPC474606
High Similarity 0.8782 NPC24562
High Similarity 0.8774 NPC475756
High Similarity 0.8758 NPC475865
High Similarity 0.875 NPC258322
High Similarity 0.875 NPC475868
High Similarity 0.875 NPC209411
High Similarity 0.875 NPC239890
High Similarity 0.875 NPC191352
High Similarity 0.8742 NPC477697
High Similarity 0.8742 NPC470811
High Similarity 0.8742 NPC477696
High Similarity 0.8735 NPC196771
High Similarity 0.8734 NPC478055
High Similarity 0.8726 NPC198461
High Similarity 0.8718 NPC471154
High Similarity 0.8718 NPC476434
High Similarity 0.8716 NPC11453
High Similarity 0.8712 NPC311912
High Similarity 0.8712 NPC471180
High Similarity 0.871 NPC229882
High Similarity 0.871 NPC158635
High Similarity 0.8693 NPC33832
High Similarity 0.8693 NPC321696
High Similarity 0.8693 NPC321958
High Similarity 0.8684 NPC239254
High Similarity 0.8684 NPC172171
High Similarity 0.8671 NPC186316
High Similarity 0.8667 NPC471921
High Similarity 0.8667 NPC114550
High Similarity 0.8667 NPC312006
High Similarity 0.8667 NPC20114
High Similarity 0.8667 NPC46591
High Similarity 0.8667 NPC471922
High Similarity 0.8667 NPC474075
High Similarity 0.8667 NPC129930
High Similarity 0.8667 NPC471920
High Similarity 0.8667 NPC292712
High Similarity 0.8662 NPC61604
High Similarity 0.8662 NPC245615
High Similarity 0.8662 NPC299706
High Similarity 0.8662 NPC115466
High Similarity 0.8659 NPC88557
High Similarity 0.8658 NPC283949
High Similarity 0.865 NPC320471
High Similarity 0.865 NPC118162
High Similarity 0.865 NPC83049
High Similarity 0.8649 NPC72796
High Similarity 0.8649 NPC150534
High Similarity 0.8649 NPC44245
High Similarity 0.8645 NPC85141
High Similarity 0.8636 NPC116019
High Similarity 0.8627 NPC474158
High Similarity 0.8627 NPC318286
High Similarity 0.8627 NPC327651
High Similarity 0.8625 NPC173726
High Similarity 0.8625 NPC241600
High Similarity 0.8623 NPC23593
High Similarity 0.8618 NPC273657
High Similarity 0.8618 NPC218510
High Similarity 0.8618 NPC106920
High Similarity 0.8618 NPC324962
High Similarity 0.8618 NPC76415
High Similarity 0.8616 NPC473323
High Similarity 0.8616 NPC239113
High Similarity 0.8616 NPC29727
High Similarity 0.8616 NPC473900
High Similarity 0.8616 NPC115123
High Similarity 0.8614 NPC184624
High Similarity 0.8609 NPC162851
High Similarity 0.8609 NPC246474
High Similarity 0.8609 NPC218092
High Similarity 0.8599 NPC302610
High Similarity 0.859 NPC218041
High Similarity 0.859 NPC185955
High Similarity 0.859 NPC214326
High Similarity 0.859 NPC469707
High Similarity 0.859 NPC145979
High Similarity 0.859 NPC9933
High Similarity 0.859 NPC225815
High Similarity 0.859 NPC469706
High Similarity 0.859 NPC260781
High Similarity 0.859 NPC182368
High Similarity 0.858 NPC198796
High Similarity 0.8571 NPC87295
High Similarity 0.8571 NPC63061
High Similarity 0.8563 NPC107739
High Similarity 0.8562 NPC326144
High Similarity 0.8562 NPC27159
High Similarity 0.8554 NPC471181
High Similarity 0.8553 NPC229172
High Similarity 0.8553 NPC230538
High Similarity 0.8553 NPC52664
High Similarity 0.8553 NPC191231
High Similarity 0.8553 NPC38699
High Similarity 0.8553 NPC103637
High Similarity 0.8553 NPC476065
High Similarity 0.8553 NPC36531
High Similarity 0.8544 NPC126405
High Similarity 0.8544 NPC77237
High Similarity 0.8544 NPC217708
High Similarity 0.8544 NPC53669
High Similarity 0.8544 NPC297271
High Similarity 0.8544 NPC308739
High Similarity 0.8544 NPC474514

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  414.13
ALogP  -1.5006
MLogP  3
XLogP  1.259
HDA  3
HBD  1
Rotatable Bonds  8
TPSA  92.68
RO5 Violation  0