Drug ID:   | NPD8522 |
Drug Name:   | |
Molecular Formula:   | C48H93NO8 |
Canonical SMILES:   | CCCCCCCCCCCCCCCCCCCCCCCC(=N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O |
Standard InCHI:   | InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43+,45+,46-,47+,48+/m0/s1 |
Standard InCHIKey:   | POQRWMRXUOPCLD-GZXCKHLVSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
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 | 1.0 | NPC242503 |
High Similarity | 1.0 | NPC139782 |
High Similarity | 1.0 | NPC74672 |
High Similarity | 1.0 | NPC43074 |
High Similarity | 1.0 | NPC209047 |
High Similarity | 0.9882 | NPC263545 |
High Similarity | 0.9882 | NPC473950 |
High Similarity | 0.9882 | NPC473581 |
High Similarity | 0.9882 | NPC186840 |
High Similarity | 0.9882 | NPC309898 |
High Similarity | 0.9882 | NPC475125 |
High Similarity | 0.9882 | NPC473604 |
High Similarity | 0.9882 | NPC15851 |
High Similarity | 0.9882 | NPC111567 |
High Similarity | 0.9655 | NPC282088 |
High Similarity | 0.9655 | NPC158445 |
High Similarity | 0.9655 | NPC256570 |
High Similarity | 0.9655 | NPC3568 |
High Similarity | 0.9655 | NPC192066 |
High Similarity | 0.9655 | NPC17290 |
High Similarity | 0.9655 | NPC156782 |
High Similarity | 0.9655 | NPC54961 |
High Similarity | 0.9655 | NPC157353 |
High Similarity | 0.9651 | NPC282705 |
High Similarity | 0.9651 | NPC182632 |
High Similarity | 0.9438 | NPC8098 |
High Similarity | 0.9438 | NPC197294 |
High Similarity | 0.9438 | NPC183449 |
High Similarity | 0.9432 | NPC262312 |
High Similarity | 0.9432 | NPC35269 |
High Similarity | 0.9432 | NPC70323 |
High Similarity | 0.9432 | NPC23454 |
High Similarity | 0.9222 | NPC45313 |
High Similarity | 0.9205 | NPC61894 |
High Similarity | 0.9205 | NPC475603 |
Intermediate Similarity | 0.8469 | NPC201128 |
Intermediate Similarity | 0.8351 | NPC477198 |
Intermediate Similarity | 0.7921 | NPC475918 |
Intermediate Similarity | 0.7882 | NPC288086 |
Intermediate Similarity | 0.7653 | NPC475503 |
Intermediate Similarity | 0.7619 | NPC103712 |
Intermediate Similarity | 0.7619 | NPC291196 |
Intermediate Similarity | 0.7576 | NPC475646 |
Intermediate Similarity | 0.7558 | NPC55652 |
Intermediate Similarity | 0.7419 | NPC476523 |
Intermediate Similarity | 0.7396 | NPC39290 |
Intermediate Similarity | 0.7396 | NPC159369 |
Intermediate Similarity | 0.7386 | NPC264417 |
Intermediate Similarity | 0.7386 | NPC217095 |
Intermediate Similarity | 0.7308 | NPC74035 |
Intermediate Similarity | 0.7222 | NPC29501 |
Intermediate Similarity | 0.7143 | NPC474833 |
Intermediate Similarity | 0.7128 | NPC228638 |
Intermediate Similarity | 0.7097 | NPC469469 |
Intermediate Similarity | 0.7097 | NPC21693 |
Intermediate Similarity | 0.7097 | NPC236649 |
Intermediate Similarity | 0.7083 | NPC208473 |
Intermediate Similarity | 0.7079 | NPC472174 |
Intermediate Similarity | 0.7048 | NPC55336 |
Intermediate Similarity | 0.7043 | NPC469943 |
Intermediate Similarity | 0.7021 | NPC474312 |
Remote Similarity | 0.6966 | NPC132938 |
Remote Similarity | 0.6961 | NPC189629 |
Remote Similarity | 0.6947 | NPC38295 |
Remote Similarity | 0.6947 | NPC473500 |
Remote Similarity | 0.6947 | NPC470313 |
Remote Similarity | 0.6947 | NPC156089 |
Remote Similarity | 0.6939 | NPC470284 |
Remote Similarity | 0.6932 | NPC474078 |
Remote Similarity | 0.6923 | NPC225978 |
Remote Similarity | 0.6923 | NPC271207 |
Remote Similarity | 0.6923 | NPC229655 |
Remote Similarity | 0.6923 | NPC206711 |
Remote Similarity | 0.6923 | NPC255175 |
Remote Similarity | 0.6923 | NPC326661 |
Remote Similarity | 0.6915 | NPC82799 |
Remote Similarity | 0.6889 | NPC472173 |
Remote Similarity | 0.6875 | NPC473308 |
Remote Similarity | 0.6852 | NPC315426 |
Remote Similarity | 0.6848 | NPC110813 |
Remote Similarity | 0.6847 | NPC314306 |
Remote Similarity | 0.6824 | NPC13143 |
Remote Similarity | 0.6824 | NPC294813 |
Remote Similarity | 0.6809 | NPC163362 |
Remote Similarity | 0.6809 | NPC127295 |
Remote Similarity | 0.6804 | NPC73166 |
Remote Similarity | 0.68 | NPC477865 |
Remote Similarity | 0.68 | NPC477866 |
Remote Similarity | 0.6789 | NPC475150 |
Remote Similarity | 0.6778 | NPC314678 |
Remote Similarity | 0.6774 | NPC316807 |
Remote Similarity | 0.6774 | NPC133377 |
Remote Similarity | 0.6771 | NPC142111 |
Remote Similarity | 0.6771 | NPC473315 |
Remote Similarity | 0.6733 | NPC472199 |
Remote Similarity | 0.6733 | NPC472197 |
Remote Similarity | 0.6733 | NPC270005 |
Remote Similarity | 0.6733 | NPC208537 |
Remote Similarity | 0.6701 | NPC477199 |
Remote Similarity | 0.6696 | NPC469865 |
Remote Similarity | 0.6667 | NPC472196 |
Remote Similarity | 0.6667 | NPC251026 |
Remote Similarity | 0.6667 | NPC472195 |
Remote Similarity | 0.6667 | NPC238090 |
Remote Similarity | 0.6639 | NPC313342 |
Remote Similarity | 0.6639 | NPC313333 |
Remote Similarity | 0.6639 | NPC314512 |
Remote Similarity | 0.6639 | NPC314451 |
Remote Similarity | 0.6635 | NPC175614 |
Remote Similarity | 0.6632 | NPC133226 |
Remote Similarity | 0.6632 | NPC470147 |
Remote Similarity | 0.6609 | NPC6531 |
Remote Similarity | 0.6602 | NPC470283 |
Remote Similarity | 0.6602 | NPC159698 |
Remote Similarity | 0.6602 | NPC472198 |
Remote Similarity | 0.66 | NPC470137 |
Remote Similarity | 0.6548 | NPC326524 |
Remote Similarity | 0.6548 | NPC325550 |
Remote Similarity | 0.6548 | NPC329003 |
Remote Similarity | 0.6526 | NPC470148 |
Remote Similarity | 0.6526 | NPC180725 |
Remote Similarity | 0.6526 | NPC470149 |
Remote Similarity | 0.6522 | NPC30196 |
Remote Similarity | 0.6505 | NPC320089 |
Remote Similarity | 0.65 | NPC475186 |
Remote Similarity | 0.65 | NPC118077 |
Remote Similarity | 0.65 | NPC204639 |
Remote Similarity | 0.65 | NPC125142 |
Remote Similarity | 0.6496 | NPC314268 |
Remote Similarity | 0.6496 | NPC67917 |
Remote Similarity | 0.6496 | NPC313802 |
Remote Similarity | 0.6496 | NPC477515 |
Remote Similarity | 0.6475 | NPC477793 |
Remote Similarity | 0.6475 | NPC329919 |
Remote Similarity | 0.6471 | NPC473311 |
Remote Similarity | 0.6458 | NPC100697 |
Remote Similarity | 0.6458 | NPC471420 |
Remote Similarity | 0.6452 | NPC3094 |
Remote Similarity | 0.6444 | NPC327753 |
Remote Similarity | 0.6444 | NPC327486 |
Remote Similarity | 0.6444 | NPC223174 |
Remote Similarity | 0.6436 | NPC248312 |
Remote Similarity | 0.6429 | NPC321030 |
Remote Similarity | 0.6429 | NPC473578 |
Remote Similarity | 0.6423 | NPC313962 |
Remote Similarity | 0.6421 | NPC248775 |
Remote Similarity | 0.6415 | NPC240372 |
Remote Similarity | 0.6408 | NPC302584 |
Remote Similarity | 0.6408 | NPC469410 |
Remote Similarity | 0.6404 | NPC268327 |
Remote Similarity | 0.6404 | NPC273215 |
Remote Similarity | 0.6404 | NPC261750 |
Remote Similarity | 0.6404 | NPC1111 |
Remote Similarity | 0.6404 | NPC279383 |
Remote Similarity | 0.6404 | NPC295444 |
Remote Similarity | 0.64 | NPC314361 |
Remote Similarity | 0.6393 | NPC314282 |
Remote Similarity | 0.6392 | NPC280367 |
Remote Similarity | 0.6364 | NPC192025 |
Remote Similarity | 0.6364 | NPC266718 |
Remote Similarity | 0.6364 | NPC475035 |
Remote Similarity | 0.6364 | NPC125253 |
Remote Similarity | 0.6364 | NPC253975 |
Remote Similarity | 0.6355 | NPC313440 |
Remote Similarity | 0.6337 | NPC475037 |
Remote Similarity | 0.6333 | NPC273185 |
Remote Similarity | 0.6333 | NPC474812 |
Remote Similarity | 0.6327 | NPC477390 |
Remote Similarity | 0.6327 | NPC20072 |
Remote Similarity | 0.6327 | NPC477385 |
Remote Similarity | 0.6322 | NPC277570 |
Remote Similarity | 0.6321 | NPC90583 |
Remote Similarity | 0.632 | NPC475472 |
Remote Similarity | 0.6316 | NPC474026 |
Remote Similarity | 0.6296 | NPC64348 |
Remote Similarity | 0.6283 | NPC133625 |
Remote Similarity | 0.6281 | NPC315783 |
Remote Similarity | 0.6279 | NPC477763 |
Remote Similarity | 0.6279 | NPC477762 |
Remote Similarity | 0.6279 | NPC477753 |
Remote Similarity | 0.6279 | NPC477750 |
Remote Similarity | 0.6279 | NPC477757 |
Remote Similarity | 0.6279 | NPC477755 |
Remote Similarity | 0.627 | NPC73829 |
Remote Similarity | 0.627 | NPC119794 |
Remote Similarity | 0.6264 | NPC45060 |
Remote Similarity | 0.6264 | NPC280065 |
Remote Similarity | 0.6261 | NPC60432 |
Remote Similarity | 0.625 | NPC31496 |
Remote Similarity | 0.625 | NPC150557 |
Remote Similarity | 0.6239 | NPC471637 |
Remote Similarity | 0.6239 | NPC57586 |
Remote Similarity | 0.6239 | NPC154132 |
Remote Similarity | 0.6239 | NPC2313 |
Remote Similarity | 0.6239 | NPC475157 |
Remote Similarity | 0.6239 | NPC475655 |
Remote Similarity | 0.6239 | NPC154127 |
Remote Similarity | 0.6238 | NPC470836 |
Remote Similarity | 0.6237 | NPC305223 |
Remote Similarity | 0.622 | NPC76999 |
Molecular Weight   | 811.69 |
ALogP   | -11.3056 |
MLogP   | 5.75 |
XLogP   | 17.872 |
HDA   | 9 |
HBD   | 6 |
Rotatable Bonds   | 49 |
TPSA   | 152.2 |
RO5 Violation   | 3 |