Drug ID:   | NPD4247 |
Drug Name:   | |
Molecular Formula:   | C20H32O4 |
Canonical SMILES:   | CCCCC/C=CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O |
Standard InCHI:   | InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 |
Standard InCHIKey:   | VNYSSYRCGWBHLG-AMOLWHMGSA-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 | NPC49863 |
High Similarity | 0.9839 | NPC328653 |
High Similarity | 0.9677 | NPC323477 |
High Similarity | 0.9677 | NPC323045 |
High Similarity | 0.9677 | NPC317881 |
High Similarity | 0.9365 | NPC320642 |
High Similarity | 0.9254 | NPC325627 |
High Similarity | 0.873 | NPC327112 |
High Similarity | 0.8571 | NPC329249 |
Intermediate Similarity | 0.8485 | NPC255863 |
Intermediate Similarity | 0.8485 | NPC245947 |
Intermediate Similarity | 0.8485 | NPC136164 |
Intermediate Similarity | 0.8438 | NPC328311 |
Intermediate Similarity | 0.8281 | NPC322186 |
Intermediate Similarity | 0.8281 | NPC322002 |
Intermediate Similarity | 0.8235 | NPC26500 |
Intermediate Similarity | 0.8235 | NPC99619 |
Intermediate Similarity | 0.8209 | NPC318420 |
Intermediate Similarity | 0.8209 | NPC326268 |
Intermediate Similarity | 0.8056 | NPC92558 |
Intermediate Similarity | 0.8 | NPC143396 |
Intermediate Similarity | 0.8 | NPC318306 |
Intermediate Similarity | 0.7969 | NPC323436 |
Intermediate Similarity | 0.7887 | NPC476037 |
Intermediate Similarity | 0.7879 | NPC243532 |
Intermediate Similarity | 0.7808 | NPC227396 |
Intermediate Similarity | 0.7794 | NPC470320 |
Intermediate Similarity | 0.7761 | NPC201939 |
Intermediate Similarity | 0.7761 | NPC321838 |
Intermediate Similarity | 0.7746 | NPC236208 |
Intermediate Similarity | 0.7746 | NPC317583 |
Intermediate Similarity | 0.7714 | NPC478097 |
Intermediate Similarity | 0.7703 | NPC260396 |
Intermediate Similarity | 0.7671 | NPC329890 |
Intermediate Similarity | 0.7671 | NPC326024 |
Intermediate Similarity | 0.7654 | NPC86005 |
Intermediate Similarity | 0.7654 | NPC477959 |
Intermediate Similarity | 0.7639 | NPC476012 |
Intermediate Similarity | 0.7571 | NPC146811 |
Intermediate Similarity | 0.7538 | NPC324224 |
Intermediate Similarity | 0.7538 | NPC472808 |
Intermediate Similarity | 0.7536 | NPC226592 |
Intermediate Similarity | 0.75 | NPC477829 |
Intermediate Similarity | 0.75 | NPC113293 |
Intermediate Similarity | 0.7465 | NPC25298 |
Intermediate Similarity | 0.7465 | NPC478100 |
Intermediate Similarity | 0.7432 | NPC284006 |
Intermediate Similarity | 0.7432 | NPC329914 |
Intermediate Similarity | 0.7429 | NPC478099 |
Intermediate Similarity | 0.7429 | NPC476657 |
Intermediate Similarity | 0.7429 | NPC476655 |
Intermediate Similarity | 0.7429 | NPC478098 |
Intermediate Similarity | 0.7429 | NPC476654 |
Intermediate Similarity | 0.7424 | NPC323498 |
Intermediate Similarity | 0.7424 | NPC211752 |
Intermediate Similarity | 0.7424 | NPC323597 |
Intermediate Similarity | 0.7403 | NPC127526 |
Intermediate Similarity | 0.7397 | NPC476660 |
Intermediate Similarity | 0.7381 | NPC313670 |
Intermediate Similarity | 0.7368 | NPC188860 |
Intermediate Similarity | 0.7353 | NPC321919 |
Intermediate Similarity | 0.7353 | NPC81896 |
Intermediate Similarity | 0.7324 | NPC476656 |
Intermediate Similarity | 0.7324 | NPC478101 |
Intermediate Similarity | 0.7324 | NPC476659 |
Intermediate Similarity | 0.7297 | NPC293114 |
Intermediate Similarity | 0.7286 | NPC328089 |
Intermediate Similarity | 0.7286 | NPC68343 |
Intermediate Similarity | 0.7273 | NPC327388 |
Intermediate Similarity | 0.7273 | NPC18951 |
Intermediate Similarity | 0.7273 | NPC233071 |
Intermediate Similarity | 0.726 | NPC130618 |
Intermediate Similarity | 0.726 | NPC470436 |
Intermediate Similarity | 0.726 | NPC473772 |
Intermediate Similarity | 0.7258 | NPC5413 |
Intermediate Similarity | 0.7258 | NPC149821 |
Intermediate Similarity | 0.7246 | NPC475984 |
Intermediate Similarity | 0.7246 | NPC320305 |
Intermediate Similarity | 0.7246 | NPC328776 |
Intermediate Similarity | 0.7237 | NPC473948 |
Intermediate Similarity | 0.7231 | NPC137538 |
Intermediate Similarity | 0.7222 | NPC271921 |
Intermediate Similarity | 0.7222 | NPC330426 |
Intermediate Similarity | 0.7222 | NPC104537 |
Intermediate Similarity | 0.7222 | NPC127091 |
Intermediate Similarity | 0.7222 | NPC22101 |
Intermediate Similarity | 0.7222 | NPC148192 |
Intermediate Similarity | 0.7206 | NPC329550 |
Intermediate Similarity | 0.72 | NPC470435 |
Intermediate Similarity | 0.7188 | NPC92114 |
Intermediate Similarity | 0.7179 | NPC182292 |
Intermediate Similarity | 0.7164 | NPC44542 |
Intermediate Similarity | 0.7164 | NPC472445 |
Intermediate Similarity | 0.716 | NPC52923 |
Intermediate Similarity | 0.7143 | NPC470965 |
Intermediate Similarity | 0.7143 | NPC29697 |
Intermediate Similarity | 0.7143 | NPC279537 |
Intermediate Similarity | 0.7126 | NPC5418 |
Intermediate Similarity | 0.7125 | NPC297440 |
Intermediate Similarity | 0.7123 | NPC48218 |
Intermediate Similarity | 0.7123 | NPC473559 |
Intermediate Similarity | 0.7123 | NPC141481 |
Intermediate Similarity | 0.7123 | NPC324981 |
Intermediate Similarity | 0.7121 | NPC52264 |
Intermediate Similarity | 0.7108 | NPC164393 |
Intermediate Similarity | 0.7105 | NPC474321 |
Intermediate Similarity | 0.7097 | NPC207292 |
Intermediate Similarity | 0.7097 | NPC91495 |
Intermediate Similarity | 0.7089 | NPC1180 |
Intermediate Similarity | 0.7089 | NPC321728 |
Intermediate Similarity | 0.7077 | NPC321062 |
Intermediate Similarity | 0.7077 | NPC70387 |
Intermediate Similarity | 0.7073 | NPC219966 |
Intermediate Similarity | 0.7067 | NPC477087 |
Intermediate Similarity | 0.7067 | NPC316185 |
Intermediate Similarity | 0.7067 | NPC319163 |
Intermediate Similarity | 0.7067 | NPC67076 |
Intermediate Similarity | 0.7067 | NPC320119 |
Intermediate Similarity | 0.7067 | NPC477086 |
Intermediate Similarity | 0.7042 | NPC476658 |
Intermediate Similarity | 0.7027 | NPC475982 |
Intermediate Similarity | 0.7024 | NPC179659 |
Intermediate Similarity | 0.7015 | NPC325977 |
Intermediate Similarity | 0.7015 | NPC477201 |
Intermediate Similarity | 0.7 | NPC40082 |
Intermediate Similarity | 0.7 | NPC271282 |
Intermediate Similarity | 0.7 | NPC26810 |
Intermediate Similarity | 0.7 | NPC325929 |
Intermediate Similarity | 0.7 | NPC115418 |
Intermediate Similarity | 0.7 | NPC66460 |
Remote Similarity | 0.6988 | NPC21469 |
Remote Similarity | 0.6988 | NPC137033 |
Remote Similarity | 0.6986 | NPC475443 |
Remote Similarity | 0.6986 | NPC473829 |
Remote Similarity | 0.6974 | NPC477085 |
Remote Similarity | 0.6974 | NPC185186 |
Remote Similarity | 0.6974 | NPC327383 |
Remote Similarity | 0.697 | NPC322461 |
Remote Similarity | 0.697 | NPC32467 |
Remote Similarity | 0.697 | NPC261831 |
Remote Similarity | 0.697 | NPC88966 |
Remote Similarity | 0.697 | NPC25417 |
Remote Similarity | 0.697 | NPC290563 |
Remote Similarity | 0.697 | NPC424 |
Remote Similarity | 0.697 | NPC6095 |
Remote Similarity | 0.697 | NPC87564 |
Remote Similarity | 0.697 | NPC281972 |
Remote Similarity | 0.697 | NPC110732 |
Remote Similarity | 0.697 | NPC85813 |
Remote Similarity | 0.697 | NPC154245 |
Remote Similarity | 0.6966 | NPC180722 |
Remote Similarity | 0.6966 | NPC165332 |
Remote Similarity | 0.6966 | NPC195645 |
Remote Similarity | 0.6962 | NPC39547 |
Remote Similarity | 0.6962 | NPC260814 |
Remote Similarity | 0.6962 | NPC323249 |
Remote Similarity | 0.6962 | NPC192006 |
Remote Similarity | 0.6962 | NPC27949 |
Remote Similarity | 0.6962 | NPC133377 |
Remote Similarity | 0.6957 | NPC222852 |
Remote Similarity | 0.6933 | NPC329904 |
Remote Similarity | 0.6933 | NPC473361 |
Remote Similarity | 0.6933 | NPC42526 |
Remote Similarity | 0.6914 | NPC315731 |
Remote Similarity | 0.6914 | NPC88735 |
Remote Similarity | 0.6912 | NPC225929 |
Remote Similarity | 0.6905 | NPC116575 |
Remote Similarity | 0.6905 | NPC112685 |
Remote Similarity | 0.6905 | NPC309211 |
Remote Similarity | 0.6905 | NPC122502 |
Remote Similarity | 0.6892 | NPC474823 |
Remote Similarity | 0.6883 | NPC315843 |
Remote Similarity | 0.6875 | NPC201225 |
Remote Similarity | 0.6875 | NPC59051 |
Remote Similarity | 0.6875 | NPC469747 |
Remote Similarity | 0.6875 | NPC263574 |
Remote Similarity | 0.6867 | NPC474251 |
Remote Similarity | 0.6866 | NPC228473 |
Remote Similarity | 0.686 | NPC256902 |
Remote Similarity | 0.686 | NPC118193 |
Remote Similarity | 0.6857 | NPC174447 |
Remote Similarity | 0.6857 | NPC251042 |
Remote Similarity | 0.6857 | NPC122521 |
Remote Similarity | 0.6842 | NPC126061 |
Remote Similarity | 0.6835 | NPC120776 |
Remote Similarity | 0.6835 | NPC141195 |
Remote Similarity | 0.6835 | NPC47844 |
Remote Similarity | 0.6835 | NPC240170 |
Remote Similarity | 0.6835 | NPC110813 |
Remote Similarity | 0.6829 | NPC7414 |
Remote Similarity | 0.6818 | NPC1813 |
Remote Similarity | 0.6818 | NPC476049 |
Remote Similarity | 0.6818 | NPC139029 |
Remote Similarity | 0.6818 | NPC61177 |
Remote Similarity | 0.6818 | NPC294548 |
Remote Similarity | 0.6818 | NPC36061 |
Remote Similarity | 0.6818 | NPC217188 |
Remote Similarity | 0.6812 | NPC34416 |
Remote Similarity | 0.68 | NPC475004 |
Remote Similarity | 0.6795 | NPC327041 |
Molecular Weight   | 336.23 |
ALogP   | -0.2327 |
MLogP   | 3.22 |
XLogP   | 4.499 |
HDA   | 4 |
HBD   | 3 |
Rotatable Bonds   | 18 |
TPSA   | 77.76 |
RO5 Violation   | 1 |