Drug ID:   | NPD7071 |
Drug Name:   | |
Molecular Formula:   | C28H34N2O4 |
Canonical SMILES:   | C/C(=CCn1c(=O)c2cccc(c2[nH]c2c1cc(O)cc2O)O)/CC/C=C(/CCC=C(C)C)C |
Standard InCHI:   | InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+ |
Standard InCHIKey:   | SALVHVNECODMJP-GNUCVDFRSA-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 |
---|---|---|
Intermediate Similarity | 0.7868 | NPC170333 |
Intermediate Similarity | 0.7647 | NPC133156 |
Intermediate Similarity | 0.7562 | NPC316282 |
Intermediate Similarity | 0.7488 | NPC212123 |
Intermediate Similarity | 0.7487 | NPC92803 |
Intermediate Similarity | 0.7487 | NPC314659 |
Intermediate Similarity | 0.7475 | NPC18890 |
Intermediate Similarity | 0.7465 | NPC182853 |
Intermediate Similarity | 0.7436 | NPC197335 |
Intermediate Similarity | 0.7399 | NPC314702 |
Intermediate Similarity | 0.7385 | NPC298320 |
Intermediate Similarity | 0.7381 | NPC474366 |
Intermediate Similarity | 0.7311 | NPC305542 |
Intermediate Similarity | 0.7286 | NPC87391 |
Intermediate Similarity | 0.7281 | NPC118189 |
Intermediate Similarity | 0.7281 | NPC76478 |
Intermediate Similarity | 0.7264 | NPC218303 |
Intermediate Similarity | 0.7243 | NPC176113 |
Intermediate Similarity | 0.7196 | NPC30749 |
Intermediate Similarity | 0.7183 | NPC220241 |
Intermediate Similarity | 0.7183 | NPC295479 |
Intermediate Similarity | 0.7173 | NPC204867 |
Intermediate Similarity | 0.7163 | NPC148391 |
Intermediate Similarity | 0.7143 | NPC134702 |
Intermediate Similarity | 0.7116 | NPC268223 |
Intermediate Similarity | 0.7097 | NPC144691 |
Intermediate Similarity | 0.7083 | NPC2905 |
Intermediate Similarity | 0.7071 | NPC474815 |
Intermediate Similarity | 0.7045 | NPC7560 |
Intermediate Similarity | 0.7039 | NPC198401 |
Intermediate Similarity | 0.7037 | NPC114468 |
Intermediate Similarity | 0.7024 | NPC206109 |
Intermediate Similarity | 0.7024 | NPC114039 |
Intermediate Similarity | 0.7 | NPC270301 |
Remote Similarity | 0.6986 | NPC195120 |
Remote Similarity | 0.6986 | NPC87560 |
Remote Similarity | 0.6954 | NPC73280 |
Remote Similarity | 0.6939 | NPC471778 |
Remote Similarity | 0.6923 | NPC182131 |
Remote Similarity | 0.6916 | NPC198160 |
Remote Similarity | 0.6904 | NPC474814 |
Remote Similarity | 0.6904 | NPC112336 |
Remote Similarity | 0.6901 | NPC163829 |
Remote Similarity | 0.6893 | NPC1820 |
Remote Similarity | 0.6889 | NPC13249 |
Remote Similarity | 0.6887 | NPC15987 |
Remote Similarity | 0.6869 | NPC158551 |
Remote Similarity | 0.6856 | NPC199737 |
Remote Similarity | 0.6847 | NPC118154 |
Remote Similarity | 0.6847 | NPC157983 |
Remote Similarity | 0.6844 | NPC285254 |
Remote Similarity | 0.6835 | NPC116178 |
Remote Similarity | 0.6821 | NPC189116 |
Remote Similarity | 0.6808 | NPC288759 |
Remote Similarity | 0.6804 | NPC93653 |
Remote Similarity | 0.6804 | NPC321166 |
Remote Similarity | 0.6804 | NPC217903 |
Remote Similarity | 0.68 | NPC471743 |
Remote Similarity | 0.6782 | NPC166169 |
Remote Similarity | 0.678 | NPC150308 |
Remote Similarity | 0.6765 | NPC302235 |
Remote Similarity | 0.6759 | NPC16249 |
Remote Similarity | 0.6759 | NPC478075 |
Remote Similarity | 0.6755 | NPC146370 |
Remote Similarity | 0.6744 | NPC313112 |
Remote Similarity | 0.6744 | NPC470484 |
Remote Similarity | 0.6744 | NPC301292 |
Remote Similarity | 0.6737 | NPC241392 |
Remote Similarity | 0.6726 | NPC122886 |
Remote Similarity | 0.6717 | NPC33507 |
Remote Similarity | 0.6711 | NPC251071 |
Remote Similarity | 0.6701 | NPC299582 |
Remote Similarity | 0.67 | NPC39822 |
Remote Similarity | 0.6685 | NPC43218 |
Remote Similarity | 0.6682 | NPC470481 |
Remote Similarity | 0.6682 | NPC470482 |
Remote Similarity | 0.6667 | NPC470485 |
Remote Similarity | 0.6651 | NPC1464 |
Remote Similarity | 0.6634 | NPC470317 |
Remote Similarity | 0.662 | NPC234933 |
Remote Similarity | 0.662 | NPC473460 |
Remote Similarity | 0.662 | NPC265642 |
Remote Similarity | 0.662 | NPC138615 |
Remote Similarity | 0.662 | NPC218733 |
Remote Similarity | 0.662 | NPC132874 |
Remote Similarity | 0.6618 | NPC262725 |
Remote Similarity | 0.6603 | NPC313293 |
Remote Similarity | 0.6603 | NPC5630 |
Remote Similarity | 0.6595 | NPC172222 |
Remote Similarity | 0.6593 | NPC329830 |
Remote Similarity | 0.6589 | NPC241263 |
Remote Similarity | 0.6578 | NPC43477 |
Remote Similarity | 0.6577 | NPC250448 |
Remote Similarity | 0.6571 | NPC470483 |
Remote Similarity | 0.6569 | NPC475094 |
Remote Similarity | 0.6564 | NPC220851 |
Remote Similarity | 0.6564 | NPC148124 |
Remote Similarity | 0.6562 | NPC126556 |
Remote Similarity | 0.6548 | NPC27904 |
Remote Similarity | 0.6533 | NPC471130 |
Remote Similarity | 0.653 | NPC270918 |
Remote Similarity | 0.6522 | NPC248903 |
Remote Similarity | 0.652 | NPC99724 |
Remote Similarity | 0.6515 | NPC191863 |
Remote Similarity | 0.6515 | NPC88970 |
Remote Similarity | 0.6515 | NPC289776 |
Remote Similarity | 0.6515 | NPC133470 |
Remote Similarity | 0.6512 | NPC317727 |
Remote Similarity | 0.6497 | NPC301163 |
Remote Similarity | 0.6493 | NPC203628 |
Remote Similarity | 0.6484 | NPC225400 |
Remote Similarity | 0.6478 | NPC26928 |
Remote Similarity | 0.6473 | NPC99723 |
Remote Similarity | 0.6468 | NPC477549 |
Remote Similarity | 0.6468 | NPC41216 |
Remote Similarity | 0.6465 | NPC112937 |
Remote Similarity | 0.6458 | NPC315829 |
Remote Similarity | 0.6456 | NPC98416 |
Remote Similarity | 0.6455 | NPC470786 |
Remote Similarity | 0.6455 | NPC472538 |
Remote Similarity | 0.6455 | NPC471155 |
Remote Similarity | 0.6452 | NPC232600 |
Remote Similarity | 0.6449 | NPC470787 |
Remote Similarity | 0.6449 | NPC472540 |
Remote Similarity | 0.6449 | NPC472539 |
Remote Similarity | 0.6445 | NPC471196 |
Remote Similarity | 0.6445 | NPC471195 |
Remote Similarity | 0.6442 | NPC471742 |
Remote Similarity | 0.6439 | NPC9475 |
Remote Similarity | 0.6438 | NPC473422 |
Remote Similarity | 0.6436 | NPC204156 |
Remote Similarity | 0.6432 | NPC162417 |
Remote Similarity | 0.6432 | NPC257763 |
Remote Similarity | 0.6432 | NPC253476 |
Remote Similarity | 0.6432 | NPC316104 |
Remote Similarity | 0.6432 | NPC218388 |
Remote Similarity | 0.6432 | NPC475609 |
Remote Similarity | 0.6425 | NPC472163 |
Remote Similarity | 0.6425 | NPC270241 |
Remote Similarity | 0.6422 | NPC470548 |
Remote Similarity | 0.642 | NPC67401 |
Remote Similarity | 0.6419 | NPC472541 |
Remote Similarity | 0.6419 | NPC472542 |
Remote Similarity | 0.6416 | NPC313327 |
Remote Similarity | 0.6396 | NPC477825 |
Remote Similarity | 0.6396 | NPC477160 |
Remote Similarity | 0.639 | NPC129624 |
Remote Similarity | 0.6389 | NPC100863 |
Remote Similarity | 0.6384 | NPC119722 |
Remote Similarity | 0.6384 | NPC477826 |
Remote Similarity | 0.6384 | NPC477827 |
Remote Similarity | 0.638 | NPC53344 |
Remote Similarity | 0.6376 | NPC469732 |
Remote Similarity | 0.6372 | NPC303214 |
Remote Similarity | 0.6372 | NPC469928 |
Remote Similarity | 0.6368 | NPC309845 |
Remote Similarity | 0.6367 | NPC207620 |
Remote Similarity | 0.6351 | NPC330683 |
Remote Similarity | 0.6351 | NPC473815 |
Remote Similarity | 0.6351 | NPC329567 |
Remote Similarity | 0.6343 | NPC169716 |
Remote Similarity | 0.6339 | NPC294375 |
Remote Similarity | 0.6335 | NPC195787 |
Remote Similarity | 0.6335 | NPC246140 |
Remote Similarity | 0.6332 | NPC154478 |
Remote Similarity | 0.6329 | NPC17160 |
Remote Similarity | 0.6329 | NPC313720 |
Remote Similarity | 0.6323 | NPC471561 |
Remote Similarity | 0.6322 | NPC120239 |
Remote Similarity | 0.6318 | NPC295548 |
Remote Similarity | 0.6316 | NPC248601 |
Remote Similarity | 0.6309 | NPC257851 |
Remote Similarity | 0.6309 | NPC157931 |
Remote Similarity | 0.63 | NPC322064 |
Remote Similarity | 0.6298 | NPC477112 |
Remote Similarity | 0.6298 | NPC5167 |
Remote Similarity | 0.6296 | NPC238412 |
Remote Similarity | 0.6295 | NPC269449 |
Remote Similarity | 0.6291 | NPC144381 |
Remote Similarity | 0.629 | NPC268077 |
Remote Similarity | 0.6282 | NPC194740 |
Remote Similarity | 0.6277 | NPC478141 |
Remote Similarity | 0.6275 | NPC185172 |
Remote Similarity | 0.6272 | NPC477828 |
Remote Similarity | 0.6267 | NPC161804 |
Remote Similarity | 0.6266 | NPC113455 |
Remote Similarity | 0.6263 | NPC47986 |
Remote Similarity | 0.6261 | NPC291173 |
Remote Similarity | 0.625 | NPC243626 |
Remote Similarity | 0.625 | NPC230313 |
Remote Similarity | 0.625 | NPC41501 |
Remote Similarity | 0.625 | NPC476258 |
Remote Similarity | 0.625 | NPC304837 |
Remote Similarity | 0.6244 | NPC469671 |
Remote Similarity | 0.6244 | NPC126676 |
Remote Similarity | 0.6244 | NPC355 |
Remote Similarity | 0.624 | NPC291609 |
Remote Similarity | 0.6239 | NPC71124 |
Remote Similarity | 0.6238 | NPC292143 |
Remote Similarity | 0.6238 | NPC139506 |
Molecular Weight   | 462.25 |
ALogP   | 1.5961 |
MLogP   | 3.88 |
XLogP   | 6.007 |
HDA   | 3 |
HBD   | 4 |
Rotatable Bonds   | 15 |
TPSA   | 93.03 |
RO5 Violation   | 1 |