Drug Information

Drug ID:  NPD1779
Drug Name:  
Molecular Formula:  C15H22O5
Canonical SMILES:  O=C1O[C@@H]2OC3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
Standard InCHI:  InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1
Standard InCHIKey:  BLUAFEHZUWYNDE-DCJAHCNHSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1779

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 NPC285480
High Similarity 1.0 NPC45256
High Similarity 1.0 NPC260977
High Similarity 1.0 NPC30443
High Similarity 0.9351 NPC60568
High Similarity 0.8765 NPC30102
High Similarity 0.8765 NPC128816
High Similarity 0.8765 NPC67158
Intermediate Similarity 0.8427 NPC148872
Intermediate Similarity 0.8421 NPC29005
Intermediate Similarity 0.8421 NPC5209
Intermediate Similarity 0.8421 NPC51956
Intermediate Similarity 0.8101 NPC31046
Intermediate Similarity 0.8101 NPC200167
Intermediate Similarity 0.8101 NPC209666
Intermediate Similarity 0.8101 NPC53868
Intermediate Similarity 0.764 NPC221993
Intermediate Similarity 0.7553 NPC266417
Intermediate Similarity 0.7529 NPC125366
Intermediate Similarity 0.7442 NPC328639
Intermediate Similarity 0.7442 NPC329490
Intermediate Similarity 0.7317 NPC123122
Intermediate Similarity 0.7273 NPC476721
Intermediate Similarity 0.7263 NPC475785
Intermediate Similarity 0.7263 NPC475765
Intermediate Similarity 0.7229 NPC55508
Intermediate Similarity 0.7222 NPC476717
Intermediate Similarity 0.7204 NPC475878
Intermediate Similarity 0.7191 NPC51135
Intermediate Similarity 0.7191 NPC82492
Intermediate Similarity 0.7191 NPC25802
Intermediate Similarity 0.7191 NPC101138
Intermediate Similarity 0.7191 NPC79308
Intermediate Similarity 0.7188 NPC472273
Intermediate Similarity 0.7129 NPC203974
Intermediate Similarity 0.7126 NPC471216
Intermediate Similarity 0.7126 NPC471217
Intermediate Similarity 0.7126 NPC134227
Intermediate Similarity 0.7111 NPC476715
Intermediate Similarity 0.7045 NPC71541
Intermediate Similarity 0.7033 NPC471410
Intermediate Similarity 0.7033 NPC471411
Intermediate Similarity 0.7033 NPC474008
Intermediate Similarity 0.7033 NPC470657
Intermediate Similarity 0.7024 NPC96759
Intermediate Similarity 0.7011 NPC474754
Intermediate Similarity 0.7 NPC65133
Remote Similarity 0.699 NPC228190
Remote Similarity 0.699 NPC236753
Remote Similarity 0.6979 NPC215570
Remote Similarity 0.6977 NPC143250
Remote Similarity 0.6977 NPC70996
Remote Similarity 0.6961 NPC126753
Remote Similarity 0.6957 NPC31349
Remote Similarity 0.6923 NPC477205
Remote Similarity 0.6923 NPC470622
Remote Similarity 0.6907 NPC193785
Remote Similarity 0.6905 NPC109510
Remote Similarity 0.6905 NPC476718
Remote Similarity 0.69 NPC471254
Remote Similarity 0.69 NPC80640
Remote Similarity 0.6897 NPC177343
Remote Similarity 0.6893 NPC469826
Remote Similarity 0.6893 NPC207693
Remote Similarity 0.6857 NPC469824
Remote Similarity 0.6854 NPC476494
Remote Similarity 0.6848 NPC244174
Remote Similarity 0.6842 NPC474631
Remote Similarity 0.6837 NPC74466
Remote Similarity 0.6837 NPC471241
Remote Similarity 0.6832 NPC34562
Remote Similarity 0.6832 NPC107385
Remote Similarity 0.6832 NPC471253
Remote Similarity 0.6827 NPC22709
Remote Similarity 0.6792 NPC477489
Remote Similarity 0.6792 NPC157571
Remote Similarity 0.6786 NPC478227
Remote Similarity 0.6782 NPC474003
Remote Similarity 0.6778 NPC248415
Remote Similarity 0.6774 NPC470920
Remote Similarity 0.6774 NPC239938
Remote Similarity 0.6771 NPC474379
Remote Similarity 0.6765 NPC470167
Remote Similarity 0.6765 NPC267637
Remote Similarity 0.6765 NPC469827
Remote Similarity 0.6762 NPC471431
Remote Similarity 0.6762 NPC475501
Remote Similarity 0.6742 NPC475456
Remote Similarity 0.6742 NPC1882
Remote Similarity 0.6739 NPC478111
Remote Similarity 0.6737 NPC18536
Remote Similarity 0.6737 NPC50443
Remote Similarity 0.6733 NPC213528
Remote Similarity 0.6733 NPC244969
Remote Similarity 0.6733 NPC470172
Remote Similarity 0.6706 NPC474755
Remote Similarity 0.6703 NPC15091
Remote Similarity 0.6702 NPC471221
Remote Similarity 0.6702 NPC236459
Remote Similarity 0.6702 NPC476379
Remote Similarity 0.6701 NPC476722
Remote Similarity 0.6701 NPC477495
Remote Similarity 0.67 NPC80417
Remote Similarity 0.67 NPC20028
Remote Similarity 0.6699 NPC184805
Remote Similarity 0.6699 NPC158051
Remote Similarity 0.6699 NPC158367
Remote Similarity 0.6699 NPC119628
Remote Similarity 0.6699 NPC273189
Remote Similarity 0.6699 NPC41681
Remote Similarity 0.6667 NPC475743
Remote Similarity 0.6667 NPC216137
Remote Similarity 0.6667 NPC248216
Remote Similarity 0.6667 NPC473406
Remote Similarity 0.6667 NPC474020
Remote Similarity 0.6667 NPC470632
Remote Similarity 0.6667 NPC87393
Remote Similarity 0.6667 NPC471046
Remote Similarity 0.6667 NPC79193
Remote Similarity 0.6667 NPC469825
Remote Similarity 0.6636 NPC470543
Remote Similarity 0.6635 NPC138219
Remote Similarity 0.6635 NPC40716
Remote Similarity 0.6635 NPC475234
Remote Similarity 0.6635 NPC475630
Remote Similarity 0.6635 NPC293512
Remote Similarity 0.6635 NPC471430
Remote Similarity 0.6634 NPC477172
Remote Similarity 0.6634 NPC478181
Remote Similarity 0.6633 NPC57964
Remote Similarity 0.6633 NPC94582
Remote Similarity 0.6632 NPC200580
Remote Similarity 0.663 NPC9060
Remote Similarity 0.663 NPC181871
Remote Similarity 0.663 NPC473299
Remote Similarity 0.663 NPC18953
Remote Similarity 0.6628 NPC166250
Remote Similarity 0.6604 NPC66513
Remote Similarity 0.6602 NPC100078
Remote Similarity 0.6602 NPC88469
Remote Similarity 0.66 NPC472144
Remote Similarity 0.6598 NPC475307
Remote Similarity 0.6593 NPC148740
Remote Similarity 0.6593 NPC102156
Remote Similarity 0.6591 NPC307865
Remote Similarity 0.6591 NPC476719
Remote Similarity 0.6588 NPC96322
Remote Similarity 0.6585 NPC84562
Remote Similarity 0.6582 NPC478126
Remote Similarity 0.6574 NPC189884
Remote Similarity 0.6574 NPC47063
Remote Similarity 0.6574 NPC204458
Remote Similarity 0.6574 NPC138334
Remote Similarity 0.6571 NPC473688
Remote Similarity 0.6571 NPC472079
Remote Similarity 0.6571 NPC471626
Remote Similarity 0.6571 NPC231566
Remote Similarity 0.6571 NPC94942
Remote Similarity 0.6571 NPC262567
Remote Similarity 0.6569 NPC310031
Remote Similarity 0.6569 NPC80191
Remote Similarity 0.6566 NPC238796
Remote Similarity 0.6566 NPC237071
Remote Similarity 0.6566 NPC476728
Remote Similarity 0.6566 NPC235109
Remote Similarity 0.6566 NPC203434
Remote Similarity 0.6562 NPC472146
Remote Similarity 0.6562 NPC470114
Remote Similarity 0.6562 NPC327183
Remote Similarity 0.6562 NPC328935
Remote Similarity 0.6562 NPC185529
Remote Similarity 0.6559 NPC474572
Remote Similarity 0.6548 NPC178541
Remote Similarity 0.6545 NPC179429
Remote Similarity 0.6542 NPC477073
Remote Similarity 0.6538 NPC103172
Remote Similarity 0.6538 NPC166079
Remote Similarity 0.6538 NPC215408
Remote Similarity 0.6538 NPC164600
Remote Similarity 0.6538 NPC56656
Remote Similarity 0.6538 NPC306776
Remote Similarity 0.6535 NPC41843
Remote Similarity 0.6531 NPC41649
Remote Similarity 0.6531 NPC476716
Remote Similarity 0.6531 NPC151214
Remote Similarity 0.6531 NPC178949
Remote Similarity 0.6531 NPC191915
Remote Similarity 0.6531 NPC470424
Remote Similarity 0.6531 NPC96736
Remote Similarity 0.6526 NPC191221
Remote Similarity 0.6526 NPC476435
Remote Similarity 0.6526 NPC33398
Remote Similarity 0.6526 NPC470009
Remote Similarity 0.6526 NPC470872
Remote Similarity 0.6522 NPC474284
Remote Similarity 0.6522 NPC241959
Remote Similarity 0.6522 NPC474346
Remote Similarity 0.6522 NPC474253
Remote Similarity 0.6522 NPC475820
Remote Similarity 0.6522 NPC269684

Drug Structure

External Identifiers

TTD   DAP001454
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   452191
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  282.15
ALogP  0.8012
MLogP  2.56
XLogP  3.039
HDA  5
HBD  0
Rotatable Bonds  3
TPSA  53.99
RO5 Violation  0