Drug ID:   | NPD4338 |
Drug Name:   | |
Molecular Formula:   | C21H18O11 |
Canonical SMILES:   | OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O |
Standard InCHI:   | InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 |
Standard InCHIKey:   | IKIIZLYTISPENI-ZFORQUDYSA-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 | NPC43211 |
High Similarity | 1.0 | NPC237435 |
High Similarity | 1.0 | NPC115760 |
High Similarity | 1.0 | NPC135277 |
High Similarity | 1.0 | NPC210094 |
High Similarity | 1.0 | NPC101191 |
High Similarity | 1.0 | NPC49344 |
High Similarity | 0.9939 | NPC198324 |
High Similarity | 0.9939 | NPC472385 |
High Similarity | 0.9877 | NPC477848 |
High Similarity | 0.9877 | NPC264735 |
High Similarity | 0.9817 | NPC211532 |
High Similarity | 0.9817 | NPC268533 |
High Similarity | 0.9817 | NPC233994 |
High Similarity | 0.9816 | NPC4390 |
High Similarity | 0.9816 | NPC101026 |
High Similarity | 0.9816 | NPC24043 |
High Similarity | 0.9816 | NPC169977 |
High Similarity | 0.9816 | NPC42773 |
High Similarity | 0.9816 | NPC45522 |
High Similarity | 0.9816 | NPC21666 |
High Similarity | 0.9815 | NPC235260 |
High Similarity | 0.9815 | NPC155763 |
High Similarity | 0.9815 | NPC282987 |
High Similarity | 0.9815 | NPC20505 |
High Similarity | 0.9815 | NPC245014 |
High Similarity | 0.9815 | NPC84265 |
High Similarity | 0.9759 | NPC222674 |
High Similarity | 0.9755 | NPC254540 |
High Similarity | 0.9755 | NPC211594 |
High Similarity | 0.9755 | NPC476405 |
High Similarity | 0.9755 | NPC117260 |
High Similarity | 0.9755 | NPC175107 |
High Similarity | 0.9755 | NPC172807 |
High Similarity | 0.9755 | NPC190003 |
High Similarity | 0.9755 | NPC153755 |
High Similarity | 0.9753 | NPC138927 |
High Similarity | 0.9701 | NPC36138 |
High Similarity | 0.9701 | NPC107987 |
High Similarity | 0.9701 | NPC470446 |
High Similarity | 0.9701 | NPC470445 |
High Similarity | 0.9701 | NPC470447 |
High Similarity | 0.9701 | NPC470449 |
High Similarity | 0.9697 | NPC472382 |
High Similarity | 0.9697 | NPC472380 |
High Similarity | 0.9697 | NPC8573 |
High Similarity | 0.9697 | NPC472384 |
High Similarity | 0.9693 | NPC244776 |
High Similarity | 0.9693 | NPC116864 |
High Similarity | 0.9691 | NPC58716 |
High Similarity | 0.9691 | NPC146792 |
High Similarity | 0.9691 | NPC45618 |
High Similarity | 0.9643 | NPC470451 |
High Similarity | 0.9643 | NPC470416 |
High Similarity | 0.9643 | NPC470455 |
High Similarity | 0.9639 | NPC168584 |
High Similarity | 0.9636 | NPC253685 |
High Similarity | 0.9632 | NPC475942 |
High Similarity | 0.9632 | NPC93337 |
High Similarity | 0.9632 | NPC186807 |
High Similarity | 0.9632 | NPC225434 |
High Similarity | 0.9632 | NPC469931 |
High Similarity | 0.9632 | NPC105025 |
High Similarity | 0.9632 | NPC203050 |
High Similarity | 0.9632 | NPC219904 |
High Similarity | 0.9632 | NPC223747 |
High Similarity | 0.9632 | NPC226294 |
High Similarity | 0.9632 | NPC201292 |
High Similarity | 0.9632 | NPC45638 |
High Similarity | 0.9632 | NPC120099 |
High Similarity | 0.9632 | NPC58053 |
High Similarity | 0.963 | NPC21100 |
High Similarity | 0.963 | NPC145038 |
High Similarity | 0.963 | NPC179950 |
High Similarity | 0.963 | NPC281131 |
High Similarity | 0.963 | NPC253662 |
High Similarity | 0.963 | NPC308404 |
High Similarity | 0.963 | NPC197285 |
High Similarity | 0.963 | NPC118284 |
High Similarity | 0.963 | NPC274618 |
High Similarity | 0.963 | NPC56077 |
High Similarity | 0.963 | NPC88789 |
High Similarity | 0.963 | NPC276222 |
High Similarity | 0.9581 | NPC241423 |
High Similarity | 0.9581 | NPC470443 |
High Similarity | 0.9581 | NPC473682 |
High Similarity | 0.9581 | NPC473571 |
High Similarity | 0.9581 | NPC126784 |
High Similarity | 0.9581 | NPC470444 |
High Similarity | 0.9581 | NPC110941 |
High Similarity | 0.9578 | NPC169733 |
High Similarity | 0.9578 | NPC472991 |
High Similarity | 0.9578 | NPC472992 |
High Similarity | 0.9578 | NPC65563 |
High Similarity | 0.9578 | NPC144097 |
High Similarity | 0.9578 | NPC61904 |
High Similarity | 0.9578 | NPC470949 |
High Similarity | 0.9573 | NPC206123 |
High Similarity | 0.9571 | NPC127546 |
High Similarity | 0.9571 | NPC265530 |
High Similarity | 0.9571 | NPC325555 |
High Similarity | 0.9571 | NPC173637 |
High Similarity | 0.9571 | NPC317489 |
High Similarity | 0.9571 | NPC223424 |
High Similarity | 0.9571 | NPC84362 |
High Similarity | 0.9571 | NPC52550 |
High Similarity | 0.9571 | NPC226304 |
High Similarity | 0.9568 | NPC240431 |
High Similarity | 0.9568 | NPC55786 |
High Similarity | 0.9568 | NPC19388 |
High Similarity | 0.9568 | NPC277205 |
High Similarity | 0.9524 | NPC473071 |
High Similarity | 0.9524 | NPC473073 |
High Similarity | 0.9521 | NPC113836 |
High Similarity | 0.9521 | NPC35167 |
High Similarity | 0.9521 | NPC253521 |
High Similarity | 0.9521 | NPC173837 |
High Similarity | 0.9521 | NPC217520 |
High Similarity | 0.9521 | NPC37668 |
High Similarity | 0.9521 | NPC139571 |
High Similarity | 0.9518 | NPC34267 |
High Similarity | 0.9518 | NPC223426 |
High Similarity | 0.9518 | NPC81042 |
High Similarity | 0.9518 | NPC214621 |
High Similarity | 0.9515 | NPC259152 |
High Similarity | 0.9515 | NPC205076 |
High Similarity | 0.9515 | NPC48773 |
High Similarity | 0.9515 | NPC60735 |
High Similarity | 0.9515 | NPC3583 |
High Similarity | 0.9515 | NPC307518 |
High Similarity | 0.9515 | NPC26230 |
High Similarity | 0.9515 | NPC472386 |
High Similarity | 0.9512 | NPC471457 |
High Similarity | 0.9512 | NPC112755 |
High Similarity | 0.9512 | NPC170675 |
High Similarity | 0.9509 | NPC135599 |
High Similarity | 0.9509 | NPC328940 |
High Similarity | 0.9509 | NPC113968 |
High Similarity | 0.9509 | NPC277174 |
High Similarity | 0.9509 | NPC73855 |
High Similarity | 0.9506 | NPC270335 |
High Similarity | 0.9506 | NPC191306 |
High Similarity | 0.9467 | NPC473072 |
High Similarity | 0.9461 | NPC89127 |
High Similarity | 0.9461 | NPC296018 |
High Similarity | 0.9461 | NPC471669 |
High Similarity | 0.9461 | NPC154741 |
High Similarity | 0.9458 | NPC204693 |
High Similarity | 0.9455 | NPC204937 |
High Similarity | 0.9455 | NPC254855 |
High Similarity | 0.9455 | NPC224462 |
High Similarity | 0.9455 | NPC29958 |
High Similarity | 0.9455 | NPC72249 |
High Similarity | 0.9455 | NPC183357 |
High Similarity | 0.9455 | NPC21190 |
High Similarity | 0.9455 | NPC22195 |
High Similarity | 0.9455 | NPC95866 |
High Similarity | 0.9455 | NPC259896 |
High Similarity | 0.9455 | NPC149011 |
High Similarity | 0.9455 | NPC136042 |
High Similarity | 0.9455 | NPC34287 |
High Similarity | 0.9455 | NPC285197 |
High Similarity | 0.9455 | NPC67326 |
High Similarity | 0.9455 | NPC255157 |
High Similarity | 0.9455 | NPC105511 |
High Similarity | 0.9455 | NPC156869 |
High Similarity | 0.9455 | NPC471416 |
High Similarity | 0.9451 | NPC92565 |
High Similarity | 0.9451 | NPC116745 |
High Similarity | 0.9451 | NPC160156 |
High Similarity | 0.9448 | NPC311830 |
High Similarity | 0.9448 | NPC22832 |
High Similarity | 0.9444 | NPC77660 |
High Similarity | 0.9444 | NPC189142 |
High Similarity | 0.9412 | NPC148710 |
High Similarity | 0.9405 | NPC293626 |
High Similarity | 0.9405 | NPC476773 |
High Similarity | 0.9405 | NPC267680 |
High Similarity | 0.9405 | NPC476619 |
High Similarity | 0.9405 | NPC476622 |
High Similarity | 0.9405 | NPC217387 |
High Similarity | 0.9405 | NPC476621 |
High Similarity | 0.9405 | NPC476623 |
High Similarity | 0.9405 | NPC196127 |
High Similarity | 0.9405 | NPC476620 |
High Similarity | 0.9405 | NPC477895 |
High Similarity | 0.9405 | NPC476618 |
High Similarity | 0.9405 | NPC258044 |
High Similarity | 0.9401 | NPC476472 |
High Similarity | 0.9401 | NPC16194 |
High Similarity | 0.9401 | NPC472607 |
High Similarity | 0.9401 | NPC294815 |
High Similarity | 0.9401 | NPC473327 |
High Similarity | 0.9401 | NPC19108 |
High Similarity | 0.9401 | NPC220173 |
High Similarity | 0.9398 | NPC176740 |
High Similarity | 0.9398 | NPC134532 |
High Similarity | 0.9398 | NPC33054 |
High Similarity | 0.9398 | NPC155877 |
High Similarity | 0.9398 | NPC203259 |
Molecular Weight   | 446.08 |
ALogP   | -3.5292 |
MLogP   | 2.56 |
XLogP   | 1.678 |
HDA   | 7 |
HBD   | 6 |
Rotatable Bonds   | 10 |
TPSA   | 183.21 |
RO5 Violation   | 1 |