Drug ID:   | NPD7993 |
Drug Name:   | |
Molecular Formula:   | C36H28O16 |
Canonical SMILES:   | Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc2cc(cc(=O)c(c2c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O |
Standard InCHI:   | InChI=1S/C36H28O16/c37-15-6-20(39)17-10-25(44)34(50-26(17)8-15)13-1-12-2-19(30(45)33(48)29(12)32(47)24(43)3-13)35-28(11-18-21(40)7-16(38)9-27(18)51-35)52-36(49)14-4-22(41)31(46)23(42)5-14/h1-9,25,28,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t25-,28-,34-,35-/m1/s1 |
Standard InCHIKey:   | AATSUYYYTHJRJO-RZYARBFNSA-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 | 0.9394 | NPC65333 |
High Similarity | 0.9353 | NPC112380 |
High Similarity | 0.9277 | NPC100251 |
High Similarity | 0.925 | NPC250436 |
High Similarity | 0.925 | NPC291948 |
High Similarity | 0.925 | NPC300845 |
High Similarity | 0.925 | NPC104983 |
High Similarity | 0.925 | NPC88803 |
High Similarity | 0.9222 | NPC98583 |
High Similarity | 0.9198 | NPC24164 |
High Similarity | 0.9193 | NPC160512 |
High Similarity | 0.9193 | NPC68324 |
High Similarity | 0.9193 | NPC114179 |
High Similarity | 0.9193 | NPC38779 |
High Similarity | 0.9193 | NPC156818 |
High Similarity | 0.9193 | NPC289322 |
High Similarity | 0.9136 | NPC87317 |
High Similarity | 0.913 | NPC318432 |
High Similarity | 0.9123 | NPC297503 |
High Similarity | 0.9123 | NPC97119 |
High Similarity | 0.9123 | NPC135831 |
High Similarity | 0.9107 | NPC476374 |
High Similarity | 0.9102 | NPC476365 |
High Similarity | 0.9096 | NPC473818 |
High Similarity | 0.9085 | NPC476372 |
High Similarity | 0.9085 | NPC476371 |
High Similarity | 0.908 | NPC53889 |
High Similarity | 0.9064 | NPC117668 |
High Similarity | 0.9048 | NPC212038 |
High Similarity | 0.9048 | NPC81332 |
High Similarity | 0.9048 | NPC262580 |
High Similarity | 0.9048 | NPC257667 |
High Similarity | 0.9048 | NPC289396 |
High Similarity | 0.9048 | NPC271848 |
High Similarity | 0.9048 | NPC186847 |
High Similarity | 0.9048 | NPC472454 |
High Similarity | 0.9048 | NPC476370 |
High Similarity | 0.9023 | NPC142291 |
High Similarity | 0.9023 | NPC173872 |
High Similarity | 0.9023 | NPC119094 |
High Similarity | 0.9023 | NPC7839 |
High Similarity | 0.9006 | NPC80956 |
High Similarity | 0.8982 | NPC260266 |
High Similarity | 0.8976 | NPC7154 |
High Similarity | 0.8976 | NPC7688 |
High Similarity | 0.8976 | NPC477840 |
High Similarity | 0.8976 | NPC58223 |
High Similarity | 0.8976 | NPC125039 |
High Similarity | 0.8976 | NPC36 |
High Similarity | 0.8976 | NPC36916 |
High Similarity | 0.8976 | NPC72787 |
High Similarity | 0.8971 | NPC201814 |
High Similarity | 0.897 | NPC477841 |
High Similarity | 0.8966 | NPC30011 |
High Similarity | 0.8966 | NPC97817 |
High Similarity | 0.8966 | NPC72554 |
High Similarity | 0.8963 | NPC476373 |
High Similarity | 0.896 | NPC231254 |
High Similarity | 0.8953 | NPC125352 |
High Similarity | 0.8947 | NPC265380 |
High Similarity | 0.8947 | NPC293626 |
High Similarity | 0.8947 | NPC267680 |
High Similarity | 0.8947 | NPC196127 |
High Similarity | 0.8947 | NPC253521 |
High Similarity | 0.8947 | NPC217387 |
High Similarity | 0.8947 | NPC258044 |
High Similarity | 0.8947 | NPC37668 |
High Similarity | 0.8947 | NPC113836 |
High Similarity | 0.8944 | NPC474656 |
High Similarity | 0.8935 | NPC47140 |
High Similarity | 0.8935 | NPC67134 |
High Similarity | 0.8929 | NPC198125 |
High Similarity | 0.8929 | NPC95421 |
High Similarity | 0.8916 | NPC121290 |
High Similarity | 0.8908 | NPC474093 |
High Similarity | 0.8908 | NPC104910 |
High Similarity | 0.8902 | NPC162394 |
High Similarity | 0.8902 | NPC241781 |
High Similarity | 0.8902 | NPC123259 |
High Similarity | 0.8902 | NPC129533 |
High Similarity | 0.8902 | NPC470718 |
High Similarity | 0.8902 | NPC156785 |
High Similarity | 0.8895 | NPC185275 |
High Similarity | 0.8889 | NPC472723 |
High Similarity | 0.8889 | NPC297574 |
High Similarity | 0.8889 | NPC144097 |
High Similarity | 0.8889 | NPC61904 |
High Similarity | 0.8869 | NPC14662 |
High Similarity | 0.8862 | NPC142614 |
High Similarity | 0.8862 | NPC471788 |
High Similarity | 0.8857 | NPC269625 |
High Similarity | 0.8857 | NPC65489 |
High Similarity | 0.8857 | NPC475179 |
High Similarity | 0.8855 | NPC219927 |
High Similarity | 0.8851 | NPC223860 |
High Similarity | 0.8851 | NPC275977 |
High Similarity | 0.8851 | NPC25946 |
High Similarity | 0.8851 | NPC470720 |
High Similarity | 0.8851 | NPC249560 |
High Similarity | 0.8851 | NPC460984 |
High Similarity | 0.8851 | NPC21359 |
High Similarity | 0.8851 | NPC470717 |
High Similarity | 0.8851 | NPC470713 |
High Similarity | 0.8848 | NPC24627 |
High Similarity | 0.8844 | NPC8940 |
High Similarity | 0.8844 | NPC469371 |
High Similarity | 0.8837 | NPC476623 |
High Similarity | 0.8837 | NPC476619 |
High Similarity | 0.8837 | NPC476622 |
High Similarity | 0.8837 | NPC476618 |
High Similarity | 0.8837 | NPC35167 |
High Similarity | 0.8837 | NPC476620 |
High Similarity | 0.8837 | NPC471789 |
High Similarity | 0.8837 | NPC476621 |
High Similarity | 0.883 | NPC34267 |
High Similarity | 0.883 | NPC214621 |
High Similarity | 0.883 | NPC253685 |
High Similarity | 0.883 | NPC81042 |
High Similarity | 0.883 | NPC223426 |
High Similarity | 0.8817 | NPC658 |
High Similarity | 0.8817 | NPC107627 |
High Similarity | 0.8817 | NPC149300 |
High Similarity | 0.8817 | NPC475212 |
High Similarity | 0.8817 | NPC197708 |
High Similarity | 0.8814 | NPC264302 |
High Similarity | 0.881 | NPC13481 |
High Similarity | 0.881 | NPC207575 |
High Similarity | 0.881 | NPC224851 |
High Similarity | 0.881 | NPC175793 |
High Similarity | 0.8807 | NPC477083 |
High Similarity | 0.8807 | NPC477081 |
High Similarity | 0.8807 | NPC269046 |
High Similarity | 0.88 | NPC33083 |
High Similarity | 0.88 | NPC111490 |
High Similarity | 0.88 | NPC473554 |
High Similarity | 0.88 | NPC470719 |
High Similarity | 0.88 | NPC469650 |
High Similarity | 0.88 | NPC295625 |
High Similarity | 0.88 | NPC261623 |
High Similarity | 0.8795 | NPC112418 |
High Similarity | 0.8793 | NPC132111 |
High Similarity | 0.8786 | NPC324742 |
High Similarity | 0.8786 | NPC471030 |
High Similarity | 0.878 | NPC247629 |
High Similarity | 0.878 | NPC134925 |
High Similarity | 0.878 | NPC239019 |
High Similarity | 0.8772 | NPC88560 |
High Similarity | 0.8772 | NPC175230 |
High Similarity | 0.8772 | NPC172033 |
High Similarity | 0.8765 | NPC149011 |
High Similarity | 0.8765 | NPC204937 |
High Similarity | 0.8765 | NPC180768 |
High Similarity | 0.8757 | NPC472720 |
High Similarity | 0.8757 | NPC470271 |
High Similarity | 0.8757 | NPC472721 |
High Similarity | 0.8757 | NPC243877 |
High Similarity | 0.8757 | NPC217781 |
High Similarity | 0.8757 | NPC93065 |
High Similarity | 0.8757 | NPC31208 |
High Similarity | 0.8757 | NPC469652 |
High Similarity | 0.8757 | NPC295082 |
High Similarity | 0.8757 | NPC160543 |
High Similarity | 0.8757 | NPC311389 |
High Similarity | 0.8757 | NPC472724 |
High Similarity | 0.8757 | NPC275454 |
High Similarity | 0.875 | NPC142528 |
High Similarity | 0.875 | NPC162169 |
High Similarity | 0.875 | NPC166851 |
High Similarity | 0.875 | NPC64755 |
High Similarity | 0.875 | NPC237202 |
High Similarity | 0.8743 | NPC470416 |
High Similarity | 0.8743 | NPC471745 |
High Similarity | 0.8735 | NPC289346 |
High Similarity | 0.8735 | NPC101731 |
High Similarity | 0.8735 | NPC471744 |
High Similarity | 0.8728 | NPC267549 |
High Similarity | 0.8728 | NPC139571 |
High Similarity | 0.8728 | NPC472387 |
High Similarity | 0.8728 | NPC477895 |
High Similarity | 0.8728 | NPC217520 |
High Similarity | 0.8727 | NPC238419 |
High Similarity | 0.8727 | NPC172419 |
High Similarity | 0.8722 | NPC3474 |
High Similarity | 0.872 | NPC222185 |
High Similarity | 0.8713 | NPC5786 |
High Similarity | 0.8713 | NPC102851 |
High Similarity | 0.8712 | NPC19721 |
High Similarity | 0.8706 | NPC138927 |
High Similarity | 0.8706 | NPC227508 |
High Similarity | 0.8704 | NPC252979 |
High Similarity | 0.8701 | NPC290289 |
High Similarity | 0.8701 | NPC223534 |
High Similarity | 0.8701 | NPC240200 |
High Similarity | 0.8701 | NPC158214 |
High Similarity | 0.8698 | NPC49983 |
High Similarity | 0.8698 | NPC320741 |
High Similarity | 0.8698 | NPC26536 |
High Similarity | 0.8698 | NPC171985 |
High Similarity | 0.8698 | NPC471823 |
High Similarity | 0.8698 | NPC142707 |
TTD   | DNCL002104 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 22833650 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 716.14 |
ALogP   | -5.1961 |
MLogP   | 3.66 |
XLogP   | -0.088 |
HDA   | 5 |
HBD   | 11 |
Rotatable Bonds   | 16 |
TPSA   | 284.36 |
RO5 Violation   | 1 |