Drug Information

Drug ID:  NPD585
Drug Name:  
Molecular Formula:  C11H16O4
Canonical SMILES:  C=C[C@H]([C@@H]1O[C@H]1/C=C/C1O[C@H]1[C@H](O)C)O
Standard InCHI:  InChI=1S/C11H16O4/c1-3-7(13)11-9(15-11)5-4-8-10(14-8)6(2)12/h3-13H,1H2,2H3/b5-4+/t6-,7-,8?,9+,10+,11+/m1/s1
Standard InCHIKey:  DLVJMFOLJOOWFS-LMSNBXBHSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD585

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
Intermediate Similarity 0.8333 NPC258788
Intermediate Similarity 0.7937 NPC475221
Intermediate Similarity 0.7656 NPC470808
Intermediate Similarity 0.7538 NPC19769
Intermediate Similarity 0.7424 NPC201356
Intermediate Similarity 0.7324 NPC473582
Intermediate Similarity 0.7273 NPC96414
Intermediate Similarity 0.7273 NPC478098
Intermediate Similarity 0.7273 NPC478099
Intermediate Similarity 0.7183 NPC471525
Intermediate Similarity 0.7183 NPC473489
Intermediate Similarity 0.7183 NPC326504
Intermediate Similarity 0.7164 NPC478101
Intermediate Similarity 0.7164 NPC276299
Intermediate Similarity 0.7119 NPC200772
Intermediate Similarity 0.7101 NPC475982
Intermediate Similarity 0.7077 NPC55376
Intermediate Similarity 0.7059 NPC25298
Intermediate Similarity 0.7059 NPC478100
Intermediate Similarity 0.7059 NPC478097
Intermediate Similarity 0.7031 NPC302564
Intermediate Similarity 0.7031 NPC97570
Intermediate Similarity 0.7027 NPC318481
Intermediate Similarity 0.7015 NPC476586
Intermediate Similarity 0.7015 NPC470123
Intermediate Similarity 0.7015 NPC273600
Intermediate Similarity 0.7 NPC129630
Intermediate Similarity 0.7 NPC142092
Remote Similarity 0.6957 NPC63873
Remote Similarity 0.6944 NPC472174
Remote Similarity 0.6944 NPC24590
Remote Similarity 0.6944 NPC474545
Remote Similarity 0.6912 NPC146811
Remote Similarity 0.6866 NPC308457
Remote Similarity 0.6857 NPC130618
Remote Similarity 0.6833 NPC93639
Remote Similarity 0.6833 NPC29234
Remote Similarity 0.6818 NPC26810
Remote Similarity 0.6806 NPC132938
Remote Similarity 0.6769 NPC322186
Remote Similarity 0.6765 NPC282760
Remote Similarity 0.6753 NPC246621
Remote Similarity 0.6721 NPC35756
Remote Similarity 0.6719 NPC474577
Remote Similarity 0.6716 NPC476584
Remote Similarity 0.6712 NPC477422
Remote Similarity 0.6712 NPC107654
Remote Similarity 0.6712 NPC315843
Remote Similarity 0.6667 NPC328784
Remote Similarity 0.6667 NPC81896
Remote Similarity 0.6667 NPC321919
Remote Similarity 0.6667 NPC469694
Remote Similarity 0.6667 NPC124586
Remote Similarity 0.6667 NPC291437
Remote Similarity 0.6622 NPC473948
Remote Similarity 0.662 NPC472947
Remote Similarity 0.6618 NPC90463
Remote Similarity 0.6579 NPC248775
Remote Similarity 0.6571 NPC122627
Remote Similarity 0.6557 NPC71053
Remote Similarity 0.6557 NPC151782
Remote Similarity 0.6557 NPC59408
Remote Similarity 0.6552 NPC160628
Remote Similarity 0.6533 NPC170148
Remote Similarity 0.6533 NPC203277
Remote Similarity 0.6533 NPC229655
Remote Similarity 0.6533 NPC188860
Remote Similarity 0.6528 NPC473361
Remote Similarity 0.6528 NPC329904
Remote Similarity 0.6528 NPC476037
Remote Similarity 0.6528 NPC202011
Remote Similarity 0.6522 NPC473722
Remote Similarity 0.6515 NPC222852
Remote Similarity 0.65 NPC153538
Remote Similarity 0.6494 NPC470148
Remote Similarity 0.6494 NPC471537
Remote Similarity 0.6494 NPC1180
Remote Similarity 0.6494 NPC470149
Remote Similarity 0.6494 NPC180725
Remote Similarity 0.6486 NPC472173
Remote Similarity 0.6486 NPC474280
Remote Similarity 0.6462 NPC212730
Remote Similarity 0.6462 NPC265551
Remote Similarity 0.6462 NPC472445
Remote Similarity 0.6447 NPC474278
Remote Similarity 0.6447 NPC233071
Remote Similarity 0.6447 NPC474026
Remote Similarity 0.6438 NPC293114
Remote Similarity 0.6438 NPC316185
Remote Similarity 0.6429 NPC475675
Remote Similarity 0.6429 NPC475555
Remote Similarity 0.6418 NPC26223
Remote Similarity 0.6418 NPC476585
Remote Similarity 0.641 NPC133226
Remote Similarity 0.641 NPC470147
Remote Similarity 0.6406 NPC227135
Remote Similarity 0.64 NPC161038
Remote Similarity 0.6393 NPC72699
Remote Similarity 0.6393 NPC474460
Remote Similarity 0.6389 NPC316572
Remote Similarity 0.6377 NPC148233
Remote Similarity 0.6377 NPC25747
Remote Similarity 0.6377 NPC13143
Remote Similarity 0.6377 NPC294813
Remote Similarity 0.6377 NPC476658
Remote Similarity 0.6364 NPC68119
Remote Similarity 0.6364 NPC223679
Remote Similarity 0.6364 NPC15934
Remote Similarity 0.6364 NPC279532
Remote Similarity 0.6364 NPC13823
Remote Similarity 0.6364 NPC478096
Remote Similarity 0.6364 NPC473471
Remote Similarity 0.6351 NPC284006
Remote Similarity 0.6351 NPC470435
Remote Similarity 0.6351 NPC329890
Remote Similarity 0.6349 NPC477780
Remote Similarity 0.6349 NPC477781
Remote Similarity 0.6349 NPC474496
Remote Similarity 0.6329 NPC474894
Remote Similarity 0.6324 NPC113293
Remote Similarity 0.6316 NPC127118
Remote Similarity 0.6316 NPC190400
Remote Similarity 0.6316 NPC209113
Remote Similarity 0.6316 NPC49392
Remote Similarity 0.6316 NPC301207
Remote Similarity 0.6308 NPC327388
Remote Similarity 0.6301 NPC476012
Remote Similarity 0.6296 NPC186155
Remote Similarity 0.6296 NPC160517
Remote Similarity 0.6296 NPC78673
Remote Similarity 0.629 NPC473672
Remote Similarity 0.629 NPC474495
Remote Similarity 0.6286 NPC476657
Remote Similarity 0.6286 NPC476655
Remote Similarity 0.6286 NPC176215
Remote Similarity 0.6286 NPC296436
Remote Similarity 0.6286 NPC476654
Remote Similarity 0.6282 NPC99651
Remote Similarity 0.6282 NPC475210
Remote Similarity 0.6271 NPC140501
Remote Similarity 0.6269 NPC478095
Remote Similarity 0.6269 NPC318306
Remote Similarity 0.6267 NPC190859
Remote Similarity 0.625 NPC256209
Remote Similarity 0.625 NPC238223
Remote Similarity 0.625 NPC110732
Remote Similarity 0.625 NPC49059
Remote Similarity 0.625 NPC272961
Remote Similarity 0.6234 NPC51809
Remote Similarity 0.6234 NPC176329
Remote Similarity 0.6234 NPC474818
Remote Similarity 0.6234 NPC275530
Remote Similarity 0.6234 NPC476703
Remote Similarity 0.6234 NPC49302
Remote Similarity 0.6234 NPC475711
Remote Similarity 0.6234 NPC125365
Remote Similarity 0.6232 NPC29697
Remote Similarity 0.6232 NPC473737
Remote Similarity 0.6232 NPC475073
Remote Similarity 0.623 NPC31194
Remote Similarity 0.623 NPC248884
Remote Similarity 0.623 NPC85079
Remote Similarity 0.6212 NPC323498
Remote Similarity 0.6212 NPC323436
Remote Similarity 0.6212 NPC135863
Remote Similarity 0.6212 NPC211752
Remote Similarity 0.6212 NPC71755
Remote Similarity 0.6212 NPC474869
Remote Similarity 0.6212 NPC121034
Remote Similarity 0.6212 NPC44542
Remote Similarity 0.6212 NPC323597
Remote Similarity 0.6212 NPC129150
Remote Similarity 0.6207 NPC116934
Remote Similarity 0.6197 NPC83965
Remote Similarity 0.6197 NPC476656
Remote Similarity 0.6197 NPC37382
Remote Similarity 0.6197 NPC476659
Remote Similarity 0.6184 NPC478191
Remote Similarity 0.6184 NPC478194
Remote Similarity 0.6184 NPC478193
Remote Similarity 0.6184 NPC478192
Remote Similarity 0.6184 NPC478195
Remote Similarity 0.6184 NPC478196
Remote Similarity 0.6182 NPC34873
Remote Similarity 0.6182 NPC40434
Remote Similarity 0.6176 NPC471278
Remote Similarity 0.6173 NPC315559
Remote Similarity 0.6173 NPC142111
Remote Similarity 0.6173 NPC473315
Remote Similarity 0.6167 NPC124183
Remote Similarity 0.6167 NPC157096
Remote Similarity 0.6167 NPC35141
Remote Similarity 0.6154 NPC279214
Remote Similarity 0.6154 NPC477089
Remote Similarity 0.6154 NPC474913
Remote Similarity 0.6154 NPC317899
Remote Similarity 0.6154 NPC221095
Remote Similarity 0.6145 NPC61527
Remote Similarity 0.6145 NPC281316
Remote Similarity 0.6133 NPC327383

Drug Structure

External Identifiers

TTD   DPR000134
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6438725
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  212.10
ALogP  -0.3046
MLogP  2.23
XLogP  0.05
HDA  4
HBD  2
Rotatable Bonds  8
TPSA  65.52
RO5 Violation  0