Drug ID:   | NPD2685 |
Drug Name:   | |
Molecular Formula:   | C17H28O3 |
Canonical SMILES:   | COC(=O)/C=C(/CC/C=C(/CC[C@H]1O[C@@]1(C)CC)C)C |
Standard InCHI:   | InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1 |
Standard InCHIKey:   | CPVQJXZBSGXTGJ-TZDLBHCHSA-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 | 0.9667 | NPC217940 |
High Similarity | 0.9524 | NPC276290 |
High Similarity | 0.8788 | NPC269841 |
High Similarity | 0.8769 | NPC472266 |
High Similarity | 0.8548 | NPC143810 |
High Similarity | 0.8548 | NPC83838 |
High Similarity | 0.8529 | NPC477084 |
Intermediate Similarity | 0.8413 | NPC127824 |
Intermediate Similarity | 0.8382 | NPC469660 |
Intermediate Similarity | 0.8235 | NPC232812 |
Intermediate Similarity | 0.8116 | NPC37929 |
Intermediate Similarity | 0.8116 | NPC64234 |
Intermediate Similarity | 0.8088 | NPC310210 |
Intermediate Similarity | 0.8065 | NPC96663 |
Intermediate Similarity | 0.8056 | NPC301525 |
Intermediate Similarity | 0.8028 | NPC474758 |
Intermediate Similarity | 0.7971 | NPC265574 |
Intermediate Similarity | 0.7971 | NPC101622 |
Intermediate Similarity | 0.7945 | NPC84360 |
Intermediate Similarity | 0.7917 | NPC329852 |
Intermediate Similarity | 0.7887 | NPC16349 |
Intermediate Similarity | 0.7887 | NPC222244 |
Intermediate Similarity | 0.7857 | NPC4299 |
Intermediate Similarity | 0.7846 | NPC19241 |
Intermediate Similarity | 0.7838 | NPC474341 |
Intermediate Similarity | 0.7838 | NPC474005 |
Intermediate Similarity | 0.7808 | NPC469880 |
Intermediate Similarity | 0.7794 | NPC191233 |
Intermediate Similarity | 0.7792 | NPC53867 |
Intermediate Similarity | 0.7792 | NPC170377 |
Intermediate Similarity | 0.7778 | NPC259599 |
Intermediate Similarity | 0.7778 | NPC15499 |
Intermediate Similarity | 0.7778 | NPC477204 |
Intermediate Similarity | 0.7778 | NPC117746 |
Intermediate Similarity | 0.7778 | NPC294434 |
Intermediate Similarity | 0.7763 | NPC141810 |
Intermediate Similarity | 0.7761 | NPC34883 |
Intermediate Similarity | 0.7746 | NPC472254 |
Intermediate Similarity | 0.7733 | NPC471537 |
Intermediate Similarity | 0.7733 | NPC617 |
Intermediate Similarity | 0.7727 | NPC294304 |
Intermediate Similarity | 0.7727 | NPC228574 |
Intermediate Similarity | 0.7714 | NPC151481 |
Intermediate Similarity | 0.7714 | NPC329656 |
Intermediate Similarity | 0.7692 | NPC22897 |
Intermediate Similarity | 0.7692 | NPC160517 |
Intermediate Similarity | 0.7692 | NPC78673 |
Intermediate Similarity | 0.7692 | NPC159650 |
Intermediate Similarity | 0.7692 | NPC186155 |
Intermediate Similarity | 0.7647 | NPC470688 |
Intermediate Similarity | 0.7647 | NPC220766 |
Intermediate Similarity | 0.7632 | NPC474739 |
Intermediate Similarity | 0.7632 | NPC474510 |
Intermediate Similarity | 0.7619 | NPC223604 |
Intermediate Similarity | 0.7606 | NPC475310 |
Intermediate Similarity | 0.76 | NPC128276 |
Intermediate Similarity | 0.76 | NPC253749 |
Intermediate Similarity | 0.7595 | NPC474547 |
Intermediate Similarity | 0.7571 | NPC218477 |
Intermediate Similarity | 0.7571 | NPC470256 |
Intermediate Similarity | 0.7568 | NPC477202 |
Intermediate Similarity | 0.7536 | NPC248125 |
Intermediate Similarity | 0.7536 | NPC116013 |
Intermediate Similarity | 0.7534 | NPC470686 |
Intermediate Similarity | 0.7534 | NPC476355 |
Intermediate Similarity | 0.7532 | NPC79277 |
Intermediate Similarity | 0.7532 | NPC474894 |
Intermediate Similarity | 0.7532 | NPC112868 |
Intermediate Similarity | 0.7532 | NPC475481 |
Intermediate Similarity | 0.75 | NPC61527 |
Intermediate Similarity | 0.75 | NPC474045 |
Intermediate Similarity | 0.75 | NPC163003 |
Intermediate Similarity | 0.75 | NPC257618 |
Intermediate Similarity | 0.75 | NPC325869 |
Intermediate Similarity | 0.75 | NPC261253 |
Intermediate Similarity | 0.75 | NPC122502 |
Intermediate Similarity | 0.7467 | NPC262747 |
Intermediate Similarity | 0.7467 | NPC187568 |
Intermediate Similarity | 0.7467 | NPC57744 |
Intermediate Similarity | 0.7467 | NPC315394 |
Intermediate Similarity | 0.7467 | NPC41780 |
Intermediate Similarity | 0.7467 | NPC476439 |
Intermediate Similarity | 0.7467 | NPC471225 |
Intermediate Similarity | 0.7467 | NPC477203 |
Intermediate Similarity | 0.7465 | NPC477449 |
Intermediate Similarity | 0.7465 | NPC107130 |
Intermediate Similarity | 0.7465 | NPC470693 |
Intermediate Similarity | 0.7465 | NPC477448 |
Intermediate Similarity | 0.7465 | NPC261398 |
Intermediate Similarity | 0.7436 | NPC475936 |
Intermediate Similarity | 0.7436 | NPC35556 |
Intermediate Similarity | 0.7436 | NPC474291 |
Intermediate Similarity | 0.7436 | NPC85772 |
Intermediate Similarity | 0.7429 | NPC194871 |
Intermediate Similarity | 0.7424 | NPC286189 |
Intermediate Similarity | 0.7424 | NPC474267 |
Intermediate Similarity | 0.7407 | NPC475703 |
Intermediate Similarity | 0.7397 | NPC477085 |
Intermediate Similarity | 0.7397 | NPC476489 |
Intermediate Similarity | 0.7397 | NPC476490 |
Intermediate Similarity | 0.7391 | NPC182794 |
Intermediate Similarity | 0.7377 | NPC289388 |
Intermediate Similarity | 0.7368 | NPC471220 |
Intermediate Similarity | 0.7368 | NPC299235 |
Intermediate Similarity | 0.7368 | NPC184737 |
Intermediate Similarity | 0.7368 | NPC209135 |
Intermediate Similarity | 0.7368 | NPC23187 |
Intermediate Similarity | 0.7368 | NPC474816 |
Intermediate Similarity | 0.7361 | NPC315285 |
Intermediate Similarity | 0.7361 | NPC129630 |
Intermediate Similarity | 0.7361 | NPC69462 |
Intermediate Similarity | 0.7361 | NPC316029 |
Intermediate Similarity | 0.7353 | NPC44343 |
Intermediate Similarity | 0.7353 | NPC210303 |
Intermediate Similarity | 0.7353 | NPC179087 |
Intermediate Similarity | 0.7353 | NPC155849 |
Intermediate Similarity | 0.7342 | NPC161045 |
Intermediate Similarity | 0.7342 | NPC474809 |
Intermediate Similarity | 0.7342 | NPC231601 |
Intermediate Similarity | 0.7342 | NPC272814 |
Intermediate Similarity | 0.7342 | NPC475842 |
Intermediate Similarity | 0.7342 | NPC475989 |
Intermediate Similarity | 0.7333 | NPC271070 |
Intermediate Similarity | 0.7333 | NPC123360 |
Intermediate Similarity | 0.7333 | NPC476317 |
Intermediate Similarity | 0.7333 | NPC235906 |
Intermediate Similarity | 0.7333 | NPC27205 |
Intermediate Similarity | 0.7324 | NPC474823 |
Intermediate Similarity | 0.7317 | NPC93411 |
Intermediate Similarity | 0.7308 | NPC475944 |
Intermediate Similarity | 0.7308 | NPC325031 |
Intermediate Similarity | 0.7308 | NPC471325 |
Intermediate Similarity | 0.7302 | NPC165755 |
Intermediate Similarity | 0.7297 | NPC160540 |
Intermediate Similarity | 0.7297 | NPC144995 |
Intermediate Similarity | 0.7297 | NPC227814 |
Intermediate Similarity | 0.7297 | NPC474551 |
Intermediate Similarity | 0.7297 | NPC140287 |
Intermediate Similarity | 0.7284 | NPC50637 |
Intermediate Similarity | 0.7284 | NPC204048 |
Intermediate Similarity | 0.7273 | NPC139712 |
Intermediate Similarity | 0.7273 | NPC471299 |
Intermediate Similarity | 0.7273 | NPC271632 |
Intermediate Similarity | 0.7273 | NPC178277 |
Intermediate Similarity | 0.7273 | NPC471740 |
Intermediate Similarity | 0.7273 | NPC469690 |
Intermediate Similarity | 0.726 | NPC477087 |
Intermediate Similarity | 0.726 | NPC129665 |
Intermediate Similarity | 0.726 | NPC84038 |
Intermediate Similarity | 0.726 | NPC477086 |
Intermediate Similarity | 0.726 | NPC186531 |
Intermediate Similarity | 0.7258 | NPC244452 |
Intermediate Similarity | 0.725 | NPC306951 |
Intermediate Similarity | 0.725 | NPC72464 |
Intermediate Similarity | 0.725 | NPC82297 |
Intermediate Similarity | 0.7246 | NPC308457 |
Intermediate Similarity | 0.7246 | NPC329698 |
Intermediate Similarity | 0.7246 | NPC226066 |
Intermediate Similarity | 0.7237 | NPC180290 |
Intermediate Similarity | 0.7237 | NPC476794 |
Intermediate Similarity | 0.7237 | NPC65603 |
Intermediate Similarity | 0.7237 | NPC470240 |
Intermediate Similarity | 0.7237 | NPC189206 |
Intermediate Similarity | 0.7231 | NPC141699 |
Intermediate Similarity | 0.7229 | NPC83423 |
Intermediate Similarity | 0.7229 | NPC115179 |
Intermediate Similarity | 0.7229 | NPC106040 |
Intermediate Similarity | 0.7229 | NPC166919 |
Intermediate Similarity | 0.7222 | NPC475004 |
Intermediate Similarity | 0.7215 | NPC471218 |
Intermediate Similarity | 0.7215 | NPC471298 |
Intermediate Similarity | 0.7215 | NPC173609 |
Intermediate Similarity | 0.7213 | NPC15912 |
Intermediate Similarity | 0.7206 | NPC151648 |
Intermediate Similarity | 0.7206 | NPC55376 |
Intermediate Similarity | 0.72 | NPC244166 |
Intermediate Similarity | 0.72 | NPC475861 |
Intermediate Similarity | 0.72 | NPC193351 |
Intermediate Similarity | 0.72 | NPC93213 |
Intermediate Similarity | 0.72 | NPC226669 |
Intermediate Similarity | 0.72 | NPC138408 |
Intermediate Similarity | 0.72 | NPC155587 |
Intermediate Similarity | 0.7195 | NPC231889 |
Intermediate Similarity | 0.7195 | NPC45957 |
Intermediate Similarity | 0.7195 | NPC72513 |
Intermediate Similarity | 0.7195 | NPC471657 |
Intermediate Similarity | 0.7183 | NPC21998 |
Intermediate Similarity | 0.7183 | NPC259299 |
Intermediate Similarity | 0.7179 | NPC233377 |
Intermediate Similarity | 0.7179 | NPC268827 |
Intermediate Similarity | 0.7179 | NPC233332 |
Intermediate Similarity | 0.7167 | NPC197467 |
Intermediate Similarity | 0.7167 | NPC128280 |
Intermediate Similarity | 0.7164 | NPC478095 |
Intermediate Similarity | 0.7162 | NPC295633 |
Intermediate Similarity | 0.7162 | NPC58956 |
Intermediate Similarity | 0.7162 | NPC474705 |
Intermediate Similarity | 0.7162 | NPC238425 |
Intermediate Similarity | 0.7162 | NPC474543 |
Intermediate Similarity | 0.7162 | NPC269206 |
Molecular Weight   | 280.20 |
ALogP   | 1.5387 |
MLogP   | 3 |
XLogP   | 3.79 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 14 |
TPSA   | 38.83 |
RO5 Violation   | 0 |