Drug ID:   | NPD7004 |
Drug Name:   | |
Molecular Formula:   | C28H28O4 |
Canonical SMILES:   | OC(=O)C1(CCCC1)c1ccc2c(c1)OC[C@@H]([C@H]2O)Cc1ccc(cc1)c1ccccc1 |
Standard InCHI:   | InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1 |
Standard InCHIKey:   | KMNLXCBYBKHKSK-BKMJKUGQSA-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 | 0.8366 | NPC475890 |
Intermediate Similarity | 0.8333 | NPC165483 |
Intermediate Similarity | 0.8312 | NPC148945 |
Intermediate Similarity | 0.8312 | NPC78835 |
Intermediate Similarity | 0.8312 | NPC48671 |
Intermediate Similarity | 0.8312 | NPC204561 |
Intermediate Similarity | 0.8312 | NPC309512 |
Intermediate Similarity | 0.8312 | NPC316960 |
Intermediate Similarity | 0.8312 | NPC317715 |
Intermediate Similarity | 0.8289 | NPC66991 |
Intermediate Similarity | 0.8276 | NPC213122 |
Intermediate Similarity | 0.825 | NPC214279 |
Intermediate Similarity | 0.8247 | NPC140133 |
Intermediate Similarity | 0.8247 | NPC261659 |
Intermediate Similarity | 0.8239 | NPC139540 |
Intermediate Similarity | 0.8239 | NPC177100 |
Intermediate Similarity | 0.8235 | NPC146388 |
Intermediate Similarity | 0.8228 | NPC166456 |
Intermediate Similarity | 0.8228 | NPC4950 |
Intermediate Similarity | 0.8228 | NPC94220 |
Intermediate Similarity | 0.8228 | NPC24339 |
Intermediate Similarity | 0.8228 | NPC98083 |
Intermediate Similarity | 0.8228 | NPC472299 |
Intermediate Similarity | 0.8228 | NPC7543 |
Intermediate Similarity | 0.8228 | NPC226287 |
Intermediate Similarity | 0.8224 | NPC286038 |
Intermediate Similarity | 0.8219 | NPC475011 |
Intermediate Similarity | 0.8217 | NPC55463 |
Intermediate Similarity | 0.8217 | NPC166116 |
Intermediate Similarity | 0.8212 | NPC260152 |
Intermediate Similarity | 0.8182 | NPC146014 |
Intermediate Similarity | 0.817 | NPC142863 |
Intermediate Similarity | 0.8165 | NPC123153 |
Intermediate Similarity | 0.8158 | NPC471608 |
Intermediate Similarity | 0.8146 | NPC474599 |
Intermediate Similarity | 0.8125 | NPC155754 |
Intermediate Similarity | 0.8125 | NPC109061 |
Intermediate Similarity | 0.8125 | NPC124747 |
Intermediate Similarity | 0.8117 | NPC106328 |
Intermediate Similarity | 0.8117 | NPC35150 |
Intermediate Similarity | 0.8113 | NPC195167 |
Intermediate Similarity | 0.8113 | NPC239118 |
Intermediate Similarity | 0.811 | NPC313304 |
Intermediate Similarity | 0.8086 | NPC41689 |
Intermediate Similarity | 0.8082 | NPC49742 |
Intermediate Similarity | 0.8079 | NPC197461 |
Intermediate Similarity | 0.8067 | NPC473499 |
Intermediate Similarity | 0.8063 | NPC24164 |
Intermediate Similarity | 0.8063 | NPC292863 |
Intermediate Similarity | 0.8063 | NPC184326 |
Intermediate Similarity | 0.8054 | NPC265335 |
Intermediate Similarity | 0.8054 | NPC476025 |
Intermediate Similarity | 0.8054 | NPC475028 |
Intermediate Similarity | 0.8052 | NPC77903 |
Intermediate Similarity | 0.8052 | NPC17101 |
Intermediate Similarity | 0.805 | NPC289322 |
Intermediate Similarity | 0.805 | NPC38779 |
Intermediate Similarity | 0.805 | NPC160512 |
Intermediate Similarity | 0.805 | NPC68324 |
Intermediate Similarity | 0.805 | NPC156818 |
Intermediate Similarity | 0.805 | NPC158542 |
Intermediate Similarity | 0.805 | NPC114179 |
Intermediate Similarity | 0.8041 | NPC141717 |
Intermediate Similarity | 0.8038 | NPC478159 |
Intermediate Similarity | 0.8038 | NPC478161 |
Intermediate Similarity | 0.8037 | NPC125465 |
Intermediate Similarity | 0.8037 | NPC255787 |
Intermediate Similarity | 0.8025 | NPC474656 |
Intermediate Similarity | 0.8025 | NPC87708 |
Intermediate Similarity | 0.8025 | NPC290160 |
Intermediate Similarity | 0.8013 | NPC93619 |
Intermediate Similarity | 0.8012 | NPC186228 |
Intermediate Similarity | 0.8012 | NPC97812 |
Intermediate Similarity | 0.8012 | NPC137232 |
Intermediate Similarity | 0.8012 | NPC18380 |
Intermediate Similarity | 0.8 | NPC474373 |
Intermediate Similarity | 0.8 | NPC253591 |
Intermediate Similarity | 0.8 | NPC79372 |
Intermediate Similarity | 0.8 | NPC218818 |
Intermediate Similarity | 0.7988 | NPC472660 |
Intermediate Similarity | 0.7987 | NPC291948 |
Intermediate Similarity | 0.7987 | NPC474991 |
Intermediate Similarity | 0.7987 | NPC318432 |
Intermediate Similarity | 0.7987 | NPC300845 |
Intermediate Similarity | 0.7987 | NPC104983 |
Intermediate Similarity | 0.7987 | NPC88803 |
Intermediate Similarity | 0.7987 | NPC250436 |
Intermediate Similarity | 0.7973 | NPC476018 |
Intermediate Similarity | 0.7973 | NPC475029 |
Intermediate Similarity | 0.7963 | NPC326278 |
Intermediate Similarity | 0.7963 | NPC473022 |
Intermediate Similarity | 0.7963 | NPC476200 |
Intermediate Similarity | 0.7963 | NPC55121 |
Intermediate Similarity | 0.7963 | NPC192258 |
Intermediate Similarity | 0.7962 | NPC149085 |
Intermediate Similarity | 0.7962 | NPC39819 |
Intermediate Similarity | 0.7962 | NPC312549 |
Intermediate Similarity | 0.7962 | NPC72958 |
Intermediate Similarity | 0.7962 | NPC209142 |
Intermediate Similarity | 0.7962 | NPC178484 |
Intermediate Similarity | 0.7962 | NPC232645 |
Intermediate Similarity | 0.795 | NPC73422 |
Intermediate Similarity | 0.795 | NPC79571 |
Intermediate Similarity | 0.795 | NPC472618 |
Intermediate Similarity | 0.795 | NPC310399 |
Intermediate Similarity | 0.795 | NPC53889 |
Intermediate Similarity | 0.795 | NPC114147 |
Intermediate Similarity | 0.795 | NPC328093 |
Intermediate Similarity | 0.7949 | NPC212257 |
Intermediate Similarity | 0.7947 | NPC475063 |
Intermediate Similarity | 0.7947 | NPC155552 |
Intermediate Similarity | 0.7947 | NPC138149 |
Intermediate Similarity | 0.7947 | NPC475044 |
Intermediate Similarity | 0.7945 | NPC472590 |
Intermediate Similarity | 0.7939 | NPC67424 |
Intermediate Similarity | 0.7937 | NPC324358 |
Intermediate Similarity | 0.7937 | NPC272196 |
Intermediate Similarity | 0.7937 | NPC323627 |
Intermediate Similarity | 0.7937 | NPC474611 |
Intermediate Similarity | 0.7937 | NPC322459 |
Intermediate Similarity | 0.7937 | NPC318527 |
Intermediate Similarity | 0.7935 | NPC300988 |
Intermediate Similarity | 0.7935 | NPC10990 |
Intermediate Similarity | 0.7935 | NPC478163 |
Intermediate Similarity | 0.7927 | NPC9309 |
Intermediate Similarity | 0.7927 | NPC472621 |
Intermediate Similarity | 0.7922 | NPC470136 |
Intermediate Similarity | 0.7922 | NPC39045 |
Intermediate Similarity | 0.7922 | NPC131766 |
Intermediate Similarity | 0.7922 | NPC470135 |
Intermediate Similarity | 0.7919 | NPC92932 |
Intermediate Similarity | 0.7917 | NPC312630 |
Intermediate Similarity | 0.7917 | NPC324220 |
Intermediate Similarity | 0.7914 | NPC45943 |
Intermediate Similarity | 0.7914 | NPC308156 |
Intermediate Similarity | 0.7911 | NPC217447 |
Intermediate Similarity | 0.7911 | NPC281272 |
Intermediate Similarity | 0.7911 | NPC476154 |
Intermediate Similarity | 0.7911 | NPC44606 |
Intermediate Similarity | 0.7911 | NPC273483 |
Intermediate Similarity | 0.7908 | NPC1534 |
Intermediate Similarity | 0.7901 | NPC301256 |
Intermediate Similarity | 0.7901 | NPC114652 |
Intermediate Similarity | 0.7901 | NPC175513 |
Intermediate Similarity | 0.7901 | NPC312273 |
Intermediate Similarity | 0.7901 | NPC469889 |
Intermediate Similarity | 0.7898 | NPC475460 |
Intermediate Similarity | 0.7895 | NPC93640 |
Intermediate Similarity | 0.7895 | NPC2681 |
Intermediate Similarity | 0.7895 | NPC164599 |
Intermediate Similarity | 0.7895 | NPC20631 |
Intermediate Similarity | 0.7895 | NPC272907 |
Intermediate Similarity | 0.7892 | NPC52598 |
Intermediate Similarity | 0.7892 | NPC477571 |
Intermediate Similarity | 0.7892 | NPC477572 |
Intermediate Similarity | 0.7892 | NPC477573 |
Intermediate Similarity | 0.7892 | NPC265214 |
Intermediate Similarity | 0.7892 | NPC91043 |
Intermediate Similarity | 0.7891 | NPC476389 |
Intermediate Similarity | 0.7888 | NPC472617 |
Intermediate Similarity | 0.7888 | NPC51760 |
Intermediate Similarity | 0.7888 | NPC329743 |
Intermediate Similarity | 0.7888 | NPC8389 |
Intermediate Similarity | 0.7888 | NPC209473 |
Intermediate Similarity | 0.7888 | NPC87317 |
Intermediate Similarity | 0.7885 | NPC228012 |
Intermediate Similarity | 0.7885 | NPC279442 |
Intermediate Similarity | 0.7879 | NPC472622 |
Intermediate Similarity | 0.7877 | NPC196193 |
Intermediate Similarity | 0.7877 | NPC2989 |
Intermediate Similarity | 0.7875 | NPC146211 |
Intermediate Similarity | 0.7875 | NPC4547 |
Intermediate Similarity | 0.7875 | NPC137100 |
Intermediate Similarity | 0.7875 | NPC7059 |
Intermediate Similarity | 0.7875 | NPC208152 |
Intermediate Similarity | 0.7875 | NPC78492 |
Intermediate Similarity | 0.7875 | NPC477674 |
Intermediate Similarity | 0.7871 | NPC109183 |
Intermediate Similarity | 0.7871 | NPC267509 |
Intermediate Similarity | 0.7871 | NPC470132 |
Intermediate Similarity | 0.7871 | NPC470131 |
Intermediate Similarity | 0.7871 | NPC469758 |
Intermediate Similarity | 0.7871 | NPC196114 |
Intermediate Similarity | 0.7871 | NPC473078 |
Intermediate Similarity | 0.7871 | NPC470133 |
Intermediate Similarity | 0.7871 | NPC470134 |
Intermediate Similarity | 0.7867 | NPC131198 |
Intermediate Similarity | 0.7867 | NPC301915 |
Intermediate Similarity | 0.7867 | NPC261292 |
Intermediate Similarity | 0.7866 | NPC474591 |
Intermediate Similarity | 0.7862 | NPC121568 |
Intermediate Similarity | 0.7862 | NPC472799 |
Intermediate Similarity | 0.7862 | NPC92153 |
Intermediate Similarity | 0.7862 | NPC279281 |
Intermediate Similarity | 0.7862 | NPC299761 |
Intermediate Similarity | 0.7862 | NPC230439 |
Intermediate Similarity | 0.7862 | NPC329844 |
Intermediate Similarity | 0.7857 | NPC471305 |
Intermediate Similarity | 0.7857 | NPC108994 |
Intermediate Similarity | 0.7857 | NPC101255 |
Molecular Weight   | 428.20 |
ALogP   | -1.6989 |
MLogP   | 4.1 |
XLogP   | 9.252 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 7 |
TPSA   | 66.76 |
RO5 Violation   | 1 |