Drug ID:   | NPD8081 |
Drug Name:   | |
Molecular Formula:   | C37H66FNO13 |
Canonical SMILES:   | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)(C)F)(C)O |
Standard InCHI:   | InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1 |
Standard InCHIKey:   | XOEUHCONYHZURQ-HNUBZJOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD |
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.
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 | 0.9792 | NPC227622 |
High Similarity | 0.9208 | NPC137453 |
Intermediate Similarity | 0.7949 | NPC314451 |
Intermediate Similarity | 0.7949 | NPC313342 |
Intermediate Similarity | 0.7949 | NPC313333 |
Intermediate Similarity | 0.7949 | NPC314512 |
Intermediate Similarity | 0.7863 | NPC314629 |
Intermediate Similarity | 0.7815 | NPC314282 |
Intermediate Similarity | 0.7807 | NPC6531 |
Intermediate Similarity | 0.7768 | NPC1111 |
Intermediate Similarity | 0.7768 | NPC261750 |
Intermediate Similarity | 0.7719 | NPC30196 |
Intermediate Similarity | 0.7705 | NPC316401 |
Intermediate Similarity | 0.7686 | NPC316205 |
Intermediate Similarity | 0.7686 | NPC315387 |
Intermediate Similarity | 0.7611 | NPC60432 |
Intermediate Similarity | 0.7563 | NPC316133 |
Intermediate Similarity | 0.7563 | NPC318445 |
Intermediate Similarity | 0.7396 | NPC474003 |
Intermediate Similarity | 0.7353 | NPC314364 |
Intermediate Similarity | 0.7264 | NPC470283 |
Intermediate Similarity | 0.7094 | NPC28224 |
Intermediate Similarity | 0.7087 | NPC470657 |
Intermediate Similarity | 0.7083 | NPC67917 |
Intermediate Similarity | 0.7083 | NPC477515 |
Intermediate Similarity | 0.7083 | NPC314268 |
Intermediate Similarity | 0.7083 | NPC313802 |
Intermediate Similarity | 0.7019 | NPC51662 |
Intermediate Similarity | 0.7019 | NPC31349 |
Remote Similarity | 0.6952 | NPC470284 |
Remote Similarity | 0.6931 | NPC238056 |
Remote Similarity | 0.6931 | NPC477347 |
Remote Similarity | 0.6931 | NPC475667 |
Remote Similarity | 0.6931 | NPC297768 |
Remote Similarity | 0.6931 | NPC476087 |
Remote Similarity | 0.6931 | NPC475327 |
Remote Similarity | 0.6931 | NPC475270 |
Remote Similarity | 0.6931 | NPC173328 |
Remote Similarity | 0.6931 | NPC269318 |
Remote Similarity | 0.6931 | NPC186992 |
Remote Similarity | 0.6893 | NPC253975 |
Remote Similarity | 0.6893 | NPC125253 |
Remote Similarity | 0.6893 | NPC192025 |
Remote Similarity | 0.6857 | NPC470282 |
Remote Similarity | 0.6855 | NPC315783 |
Remote Similarity | 0.6832 | NPC471420 |
Remote Similarity | 0.6827 | NPC83839 |
Remote Similarity | 0.6796 | NPC472352 |
Remote Similarity | 0.6796 | NPC60849 |
Remote Similarity | 0.6796 | NPC477332 |
Remote Similarity | 0.6769 | NPC120420 |
Remote Similarity | 0.6759 | NPC208537 |
Remote Similarity | 0.6759 | NPC270005 |
Remote Similarity | 0.6733 | NPC477346 |
Remote Similarity | 0.6733 | NPC477344 |
Remote Similarity | 0.6733 | NPC22742 |
Remote Similarity | 0.6733 | NPC294748 |
Remote Similarity | 0.6733 | NPC158302 |
Remote Similarity | 0.6733 | NPC85759 |
Remote Similarity | 0.6733 | NPC146992 |
Remote Similarity | 0.6731 | NPC476523 |
Remote Similarity | 0.6726 | NPC42320 |
Remote Similarity | 0.6726 | NPC188453 |
Remote Similarity | 0.6718 | NPC99864 |
Remote Similarity | 0.6699 | NPC248415 |
Remote Similarity | 0.6699 | NPC47135 |
Remote Similarity | 0.6695 | NPC470622 |
Remote Similarity | 0.6667 | NPC241265 |
Remote Similarity | 0.6667 | NPC211428 |
Remote Similarity | 0.6667 | NPC285003 |
Remote Similarity | 0.6635 | NPC320936 |
Remote Similarity | 0.6634 | NPC150557 |
Remote Similarity | 0.6633 | NPC206823 |
Remote Similarity | 0.6633 | NPC308096 |
Remote Similarity | 0.6633 | NPC291228 |
Remote Similarity | 0.6602 | NPC290012 |
Remote Similarity | 0.6602 | NPC477317 |
Remote Similarity | 0.6602 | NPC472203 |
Remote Similarity | 0.6602 | NPC472204 |
Remote Similarity | 0.6602 | NPC472205 |
Remote Similarity | 0.6602 | NPC44782 |
Remote Similarity | 0.6602 | NPC472200 |
Remote Similarity | 0.6602 | NPC115013 |
Remote Similarity | 0.6602 | NPC472202 |
Remote Similarity | 0.6602 | NPC477331 |
Remote Similarity | 0.6602 | NPC472201 |
Remote Similarity | 0.6602 | NPC27289 |
Remote Similarity | 0.6602 | NPC143421 |
Remote Similarity | 0.6602 | NPC477318 |
Remote Similarity | 0.6602 | NPC307400 |
Remote Similarity | 0.6602 | NPC224953 |
Remote Similarity | 0.6602 | NPC169345 |
Remote Similarity | 0.6602 | NPC259294 |
Remote Similarity | 0.6602 | NPC119583 |
Remote Similarity | 0.6602 | NPC477319 |
Remote Similarity | 0.6602 | NPC183888 |
Remote Similarity | 0.6602 | NPC89843 |
Remote Similarity | 0.6602 | NPC184915 |
Remote Similarity | 0.6602 | NPC123204 |
Remote Similarity | 0.6602 | NPC126685 |
Remote Similarity | 0.6571 | NPC473791 |
Remote Similarity | 0.6562 | NPC97736 |
Remote Similarity | 0.6562 | NPC50228 |
Remote Similarity | 0.6549 | NPC474952 |
Remote Similarity | 0.6545 | NPC469998 |
Remote Similarity | 0.6535 | NPC476781 |
Remote Similarity | 0.6535 | NPC476783 |
Remote Similarity | 0.6535 | NPC216883 |
Remote Similarity | 0.6535 | NPC476782 |
Remote Similarity | 0.6531 | NPC185419 |
Remote Similarity | 0.6531 | NPC184550 |
Remote Similarity | 0.6525 | NPC469826 |
Remote Similarity | 0.6522 | NPC313569 |
Remote Similarity | 0.6522 | NPC80640 |
Remote Similarity | 0.6518 | NPC160066 |
Remote Similarity | 0.6509 | NPC51267 |
Remote Similarity | 0.6505 | NPC267592 |
Remote Similarity | 0.6504 | NPC39485 |
Remote Similarity | 0.6504 | NPC221196 |
Remote Similarity | 0.65 | NPC469824 |
Remote Similarity | 0.6496 | NPC471844 |
Remote Similarity | 0.6491 | NPC469870 |
Remote Similarity | 0.6491 | NPC469871 |
Remote Similarity | 0.6481 | NPC470009 |
Remote Similarity | 0.6471 | NPC87393 |
Remote Similarity | 0.6465 | NPC225748 |
Remote Similarity | 0.6465 | NPC9763 |
Remote Similarity | 0.6465 | NPC169085 |
Remote Similarity | 0.6465 | NPC163812 |
Remote Similarity | 0.6465 | NPC39266 |
Remote Similarity | 0.6458 | NPC206601 |
Remote Similarity | 0.6458 | NPC477761 |
Remote Similarity | 0.6458 | NPC477760 |
Remote Similarity | 0.6458 | NPC477758 |
Remote Similarity | 0.6458 | NPC286842 |
Remote Similarity | 0.6458 | NPC477759 |
Remote Similarity | 0.6458 | NPC477754 |
Remote Similarity | 0.6449 | NPC477728 |
Remote Similarity | 0.6446 | NPC157571 |
Remote Similarity | 0.6441 | NPC203974 |
Remote Similarity | 0.6436 | NPC477350 |
Remote Similarity | 0.6418 | NPC145899 |
Remote Similarity | 0.6417 | NPC66513 |
Remote Similarity | 0.6415 | NPC115995 |
Remote Similarity | 0.641 | NPC470167 |
Remote Similarity | 0.641 | NPC267637 |
Remote Similarity | 0.6387 | NPC207693 |
Remote Similarity | 0.6379 | NPC471254 |
Remote Similarity | 0.6379 | NPC470172 |
Remote Similarity | 0.6356 | NPC184805 |
Remote Similarity | 0.6356 | NPC273189 |
Remote Similarity | 0.6354 | NPC477764 |
Remote Similarity | 0.6354 | NPC477756 |
Remote Similarity | 0.6354 | NPC477751 |
Remote Similarity | 0.6354 | NPC477752 |
Remote Similarity | 0.6349 | NPC305261 |
Remote Similarity | 0.6348 | NPC80417 |
Remote Similarity | 0.6343 | NPC75318 |
Remote Similarity | 0.6333 | NPC22709 |
Remote Similarity | 0.6333 | NPC313668 |
Remote Similarity | 0.6333 | NPC315836 |
Remote Similarity | 0.6333 | NPC469825 |
Remote Similarity | 0.6333 | NPC228190 |
Remote Similarity | 0.6333 | NPC236753 |
Remote Similarity | 0.6325 | NPC473406 |
Remote Similarity | 0.6325 | NPC34562 |
Remote Similarity | 0.6325 | NPC471253 |
Remote Similarity | 0.6324 | NPC200788 |
Remote Similarity | 0.6324 | NPC243680 |
Remote Similarity | 0.6316 | NPC472273 |
Remote Similarity | 0.6316 | NPC74466 |
Remote Similarity | 0.6311 | NPC475425 |
Remote Similarity | 0.6311 | NPC477328 |
Remote Similarity | 0.6311 | NPC146380 |
Remote Similarity | 0.6311 | NPC281563 |
Remote Similarity | 0.6311 | NPC477330 |
Remote Similarity | 0.6311 | NPC477489 |
Remote Similarity | 0.6311 | NPC477323 |
Remote Similarity | 0.6311 | NPC475616 |
Remote Similarity | 0.6311 | NPC477329 |
Remote Similarity | 0.6311 | NPC473984 |
Remote Similarity | 0.6311 | NPC477320 |
Remote Similarity | 0.6311 | NPC109887 |
Remote Similarity | 0.6311 | NPC477325 |
Remote Similarity | 0.6311 | NPC113745 |
Remote Similarity | 0.6311 | NPC477326 |
Remote Similarity | 0.6303 | NPC471430 |
Remote Similarity | 0.6303 | NPC126753 |
Remote Similarity | 0.6296 | NPC476717 |
Remote Similarity | 0.6293 | NPC478181 |
Remote Similarity | 0.6283 | NPC322188 |
Remote Similarity | 0.6283 | NPC215570 |
Remote Similarity | 0.6271 | NPC469827 |
Remote Similarity | 0.6269 | NPC76999 |
Remote Similarity | 0.6269 | NPC477072 |
Remote Similarity | 0.625 | NPC190418 |
Remote Similarity | 0.625 | NPC474702 |
Remote Similarity | 0.625 | NPC478036 |
Remote Similarity | 0.625 | NPC12040 |
Remote Similarity | 0.625 | NPC471761 |
TTD   | DNAP001398 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 71260 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 751.45 |
ALogP   | -2.1226 |
MLogP   | 3.88 |
XLogP   | 1.189 |
HDA   | 14 |
HBD   | 5 |
Rotatable Bonds   | 26 |
TPSA   | 193.91 |
RO5 Violation   | 1 |