Drug ID:   | NPD4378 |
Drug Name:   | |
Molecular Formula:   | C21H20O6 |
Canonical SMILES:   | COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O |
Standard InCHI:   | InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 |
Standard InCHIKey:   | TUUXBSASAQJECY-UHFFFAOYSA-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 | NPC216538 |
High Similarity | 1.0 | NPC273538 |
High Similarity | 0.9928 | NPC293053 |
High Similarity | 0.9928 | NPC24821 |
High Similarity | 0.9928 | NPC124729 |
High Similarity | 0.9928 | NPC190637 |
High Similarity | 0.9928 | NPC306488 |
High Similarity | 0.9928 | NPC5820 |
High Similarity | 0.9928 | NPC178343 |
High Similarity | 0.9928 | NPC212932 |
High Similarity | 0.9928 | NPC9117 |
High Similarity | 0.9856 | NPC326500 |
High Similarity | 0.9855 | NPC473042 |
High Similarity | 0.9855 | NPC200694 |
High Similarity | 0.9787 | NPC244407 |
High Similarity | 0.9787 | NPC296869 |
High Similarity | 0.9784 | NPC158874 |
High Similarity | 0.9718 | NPC470461 |
High Similarity | 0.9716 | NPC166757 |
High Similarity | 0.9716 | NPC14001 |
High Similarity | 0.971 | NPC241100 |
High Similarity | 0.971 | NPC159275 |
High Similarity | 0.965 | NPC61258 |
High Similarity | 0.9648 | NPC470460 |
High Similarity | 0.9645 | NPC220418 |
High Similarity | 0.9645 | NPC470458 |
High Similarity | 0.964 | NPC262094 |
High Similarity | 0.964 | NPC110969 |
High Similarity | 0.964 | NPC282300 |
High Similarity | 0.964 | NPC90582 |
High Similarity | 0.9638 | NPC18260 |
High Similarity | 0.9638 | NPC152042 |
High Similarity | 0.9638 | NPC220062 |
High Similarity | 0.9638 | NPC217186 |
High Similarity | 0.9638 | NPC241838 |
High Similarity | 0.9638 | NPC55018 |
High Similarity | 0.9638 | NPC78913 |
High Similarity | 0.9638 | NPC143799 |
High Similarity | 0.9638 | NPC301217 |
High Similarity | 0.9638 | NPC303633 |
High Similarity | 0.9638 | NPC53181 |
High Similarity | 0.9638 | NPC96565 |
High Similarity | 0.9638 | NPC216978 |
High Similarity | 0.958 | NPC269420 |
High Similarity | 0.9574 | NPC224714 |
High Similarity | 0.9574 | NPC234629 |
High Similarity | 0.9574 | NPC311741 |
High Similarity | 0.9571 | NPC11561 |
High Similarity | 0.9571 | NPC226636 |
High Similarity | 0.9568 | NPC281207 |
High Similarity | 0.9568 | NPC269652 |
High Similarity | 0.9568 | NPC103342 |
High Similarity | 0.9568 | NPC261227 |
High Similarity | 0.9568 | NPC59951 |
High Similarity | 0.9568 | NPC270883 |
High Similarity | 0.9568 | NPC103904 |
High Similarity | 0.9568 | NPC172986 |
High Similarity | 0.9568 | NPC230285 |
High Similarity | 0.9568 | NPC146679 |
High Similarity | 0.9568 | NPC184536 |
High Similarity | 0.9568 | NPC150522 |
High Similarity | 0.9565 | NPC276905 |
High Similarity | 0.9565 | NPC201395 |
High Similarity | 0.951 | NPC168085 |
High Similarity | 0.9507 | NPC472629 |
High Similarity | 0.9504 | NPC18585 |
High Similarity | 0.9504 | NPC166138 |
High Similarity | 0.9504 | NPC106985 |
High Similarity | 0.9504 | NPC219915 |
High Similarity | 0.9504 | NPC11700 |
High Similarity | 0.95 | NPC205006 |
High Similarity | 0.95 | NPC156590 |
High Similarity | 0.95 | NPC147688 |
High Similarity | 0.95 | NPC469404 |
High Similarity | 0.95 | NPC118840 |
High Similarity | 0.95 | NPC103362 |
High Similarity | 0.95 | NPC136840 |
High Similarity | 0.95 | NPC64908 |
High Similarity | 0.9452 | NPC236756 |
High Similarity | 0.9452 | NPC311579 |
High Similarity | 0.9452 | NPC193200 |
High Similarity | 0.9448 | NPC262039 |
High Similarity | 0.9448 | NPC319910 |
High Similarity | 0.9448 | NPC278476 |
High Similarity | 0.9448 | NPC254412 |
High Similarity | 0.9448 | NPC262038 |
High Similarity | 0.9444 | NPC5173 |
High Similarity | 0.9444 | NPC317492 |
High Similarity | 0.9441 | NPC308200 |
High Similarity | 0.9441 | NPC104406 |
High Similarity | 0.9441 | NPC24673 |
High Similarity | 0.9441 | NPC79469 |
High Similarity | 0.9441 | NPC201731 |
High Similarity | 0.9441 | NPC97716 |
High Similarity | 0.9441 | NPC473077 |
High Similarity | 0.9441 | NPC296998 |
High Similarity | 0.9441 | NPC237635 |
High Similarity | 0.9437 | NPC87486 |
High Similarity | 0.9437 | NPC271288 |
High Similarity | 0.9437 | NPC124780 |
High Similarity | 0.9437 | NPC470890 |
High Similarity | 0.9437 | NPC319752 |
High Similarity | 0.9433 | NPC293852 |
High Similarity | 0.9433 | NPC76338 |
High Similarity | 0.9433 | NPC220998 |
High Similarity | 0.9433 | NPC228504 |
High Similarity | 0.9433 | NPC227579 |
High Similarity | 0.9433 | NPC10937 |
High Similarity | 0.9433 | NPC166482 |
High Similarity | 0.9433 | NPC76372 |
High Similarity | 0.9433 | NPC78803 |
High Similarity | 0.9433 | NPC223500 |
High Similarity | 0.9433 | NPC328164 |
High Similarity | 0.9433 | NPC177354 |
High Similarity | 0.9433 | NPC214236 |
High Similarity | 0.9433 | NPC64915 |
High Similarity | 0.9433 | NPC265040 |
High Similarity | 0.9433 | NPC40833 |
High Similarity | 0.9433 | NPC125855 |
High Similarity | 0.9433 | NPC182852 |
High Similarity | 0.9433 | NPC1089 |
High Similarity | 0.9433 | NPC144499 |
High Similarity | 0.9433 | NPC62840 |
High Similarity | 0.9433 | NPC306829 |
High Similarity | 0.9433 | NPC148757 |
High Similarity | 0.9433 | NPC66515 |
High Similarity | 0.9433 | NPC32739 |
High Similarity | 0.9433 | NPC217083 |
High Similarity | 0.9433 | NPC107572 |
High Similarity | 0.9433 | NPC299080 |
High Similarity | 0.9433 | NPC324134 |
High Similarity | 0.9433 | NPC59739 |
High Similarity | 0.9433 | NPC161506 |
High Similarity | 0.9433 | NPC194432 |
High Similarity | 0.9433 | NPC324436 |
High Similarity | 0.9433 | NPC37496 |
High Similarity | 0.9433 | NPC166934 |
High Similarity | 0.9433 | NPC296917 |
High Similarity | 0.9433 | NPC78 |
High Similarity | 0.9433 | NPC167624 |
High Similarity | 0.9429 | NPC235239 |
High Similarity | 0.9429 | NPC305355 |
High Similarity | 0.9429 | NPC475680 |
High Similarity | 0.9429 | NPC259166 |
High Similarity | 0.9429 | NPC69769 |
High Similarity | 0.9429 | NPC219917 |
High Similarity | 0.9429 | NPC326109 |
High Similarity | 0.9429 | NPC204985 |
High Similarity | 0.9429 | NPC172250 |
High Similarity | 0.9429 | NPC80962 |
High Similarity | 0.9429 | NPC215311 |
High Similarity | 0.9429 | NPC48624 |
High Similarity | 0.9429 | NPC213659 |
High Similarity | 0.9429 | NPC144118 |
High Similarity | 0.9424 | NPC131130 |
High Similarity | 0.942 | NPC473887 |
High Similarity | 0.942 | NPC29353 |
High Similarity | 0.942 | NPC124784 |
High Similarity | 0.942 | NPC47815 |
High Similarity | 0.942 | NPC216361 |
High Similarity | 0.942 | NPC127447 |
High Similarity | 0.942 | NPC194281 |
High Similarity | 0.942 | NPC13408 |
High Similarity | 0.942 | NPC256042 |
High Similarity | 0.942 | NPC281917 |
High Similarity | 0.942 | NPC116775 |
High Similarity | 0.942 | NPC231772 |
High Similarity | 0.942 | NPC234133 |
High Similarity | 0.942 | NPC187432 |
High Similarity | 0.942 | NPC174999 |
High Similarity | 0.9388 | NPC111341 |
High Similarity | 0.9388 | NPC48579 |
High Similarity | 0.9388 | NPC304207 |
High Similarity | 0.9388 | NPC304745 |
High Similarity | 0.9388 | NPC207809 |
High Similarity | 0.9388 | NPC476169 |
High Similarity | 0.9388 | NPC133392 |
High Similarity | 0.9388 | NPC259710 |
High Similarity | 0.9388 | NPC217706 |
High Similarity | 0.9384 | NPC171651 |
High Similarity | 0.9384 | NPC216035 |
High Similarity | 0.9384 | NPC142527 |
High Similarity | 0.9384 | NPC243171 |
High Similarity | 0.9384 | NPC157784 |
High Similarity | 0.9384 | NPC35567 |
High Similarity | 0.9384 | NPC138288 |
High Similarity | 0.9384 | NPC37684 |
High Similarity | 0.9384 | NPC217149 |
High Similarity | 0.9384 | NPC45934 |
High Similarity | 0.9384 | NPC210597 |
High Similarity | 0.9384 | NPC63187 |
High Similarity | 0.9379 | NPC476185 |
High Similarity | 0.9379 | NPC105136 |
High Similarity | 0.9379 | NPC471115 |
High Similarity | 0.9379 | NPC321896 |
High Similarity | 0.9379 | NPC472633 |
High Similarity | 0.9379 | NPC29777 |
High Similarity | 0.9379 | NPC37348 |
High Similarity | 0.9375 | NPC266572 |
High Similarity | 0.9375 | NPC145467 |
Molecular Weight   | 368.13 |
ALogP   | -0.055 |
MLogP   | 3.11 |
XLogP   | 3.904 |
HDA   | 2 |
HBD   | 3 |
Rotatable Bonds   | 10 |
TPSA   | 96.22 |
RO5 Violation   | 0 |