Drug ID:   | NPD3818 |
Drug Name:   | A-76202M |
Molecular Formula:   | C20H18O9 |
Canonical SMILES:   | OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)Oc1ccc2c(c1O)occ(c2=O)c1ccc(cc1)O |
Standard InCHI:   | InChI=1S/C20H18O9/c21-7-14-16(24)18(26)20(29-14)28-13-6-5-11-15(23)12(8-27-19(11)17(13)25)9-1-3-10(22)4-2-9/h1-6,8,14,16,18,20-22,24-26H,7H2/t14-,16-,18+,20+/m1/s1 |
Standard InCHIKey:   | BNGGDPFYEKDHDI-BIJSTVTOSA-N |
Max Developmental Stage:   | Discontinued |
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 | 0.975 | NPC212748 |
High Similarity | 0.9747 | NPC165720 |
High Similarity | 0.9689 | NPC235575 |
High Similarity | 0.9686 | NPC254306 |
High Similarity | 0.9684 | NPC88043 |
High Similarity | 0.9627 | NPC72249 |
High Similarity | 0.9625 | NPC229729 |
High Similarity | 0.9625 | NPC45400 |
High Similarity | 0.9571 | NPC472607 |
High Similarity | 0.9568 | NPC205076 |
High Similarity | 0.9568 | NPC307518 |
High Similarity | 0.9568 | NPC48773 |
High Similarity | 0.9565 | NPC229687 |
High Similarity | 0.9563 | NPC255615 |
High Similarity | 0.9563 | NPC67037 |
High Similarity | 0.956 | NPC270335 |
High Similarity | 0.956 | NPC191306 |
High Similarity | 0.956 | NPC168822 |
High Similarity | 0.9506 | NPC34287 |
High Similarity | 0.9506 | NPC471416 |
High Similarity | 0.9506 | NPC231194 |
High Similarity | 0.9506 | NPC105511 |
High Similarity | 0.9506 | NPC51326 |
High Similarity | 0.9506 | NPC224462 |
High Similarity | 0.9503 | NPC58716 |
High Similarity | 0.9503 | NPC149244 |
High Similarity | 0.9503 | NPC48640 |
High Similarity | 0.9503 | NPC116745 |
High Similarity | 0.9503 | NPC146792 |
High Similarity | 0.9503 | NPC45618 |
High Similarity | 0.95 | NPC34531 |
High Similarity | 0.95 | NPC311830 |
High Similarity | 0.95 | NPC22832 |
High Similarity | 0.9497 | NPC189142 |
High Similarity | 0.9497 | NPC77660 |
High Similarity | 0.9497 | NPC127782 |
High Similarity | 0.9497 | NPC300537 |
High Similarity | 0.9448 | NPC261254 |
High Similarity | 0.9444 | NPC226294 |
High Similarity | 0.9444 | NPC112755 |
High Similarity | 0.9444 | NPC471457 |
High Similarity | 0.9444 | NPC45638 |
High Similarity | 0.9444 | NPC476771 |
High Similarity | 0.9444 | NPC186807 |
High Similarity | 0.9444 | NPC475942 |
High Similarity | 0.9444 | NPC105025 |
High Similarity | 0.9444 | NPC58053 |
High Similarity | 0.9444 | NPC469931 |
High Similarity | 0.9444 | NPC170675 |
High Similarity | 0.9444 | NPC201292 |
High Similarity | 0.9444 | NPC93337 |
High Similarity | 0.9441 | NPC21100 |
High Similarity | 0.9441 | NPC197285 |
High Similarity | 0.9441 | NPC236934 |
High Similarity | 0.9441 | NPC5778 |
High Similarity | 0.9437 | NPC29830 |
High Similarity | 0.9437 | NPC470178 |
High Similarity | 0.9437 | NPC309025 |
High Similarity | 0.9437 | NPC243930 |
High Similarity | 0.9437 | NPC19709 |
High Similarity | 0.9437 | NPC284960 |
High Similarity | 0.9437 | NPC222936 |
High Similarity | 0.9437 | NPC88023 |
High Similarity | 0.9394 | NPC257714 |
High Similarity | 0.9394 | NPC296018 |
High Similarity | 0.9394 | NPC154741 |
High Similarity | 0.9387 | NPC204937 |
High Similarity | 0.9387 | NPC22195 |
High Similarity | 0.9387 | NPC245014 |
High Similarity | 0.9387 | NPC84265 |
High Similarity | 0.9387 | NPC206123 |
High Similarity | 0.9387 | NPC282987 |
High Similarity | 0.9387 | NPC183357 |
High Similarity | 0.9387 | NPC149011 |
High Similarity | 0.9387 | NPC21190 |
High Similarity | 0.9387 | NPC44558 |
High Similarity | 0.9387 | NPC474434 |
High Similarity | 0.9383 | NPC42892 |
High Similarity | 0.9383 | NPC135345 |
High Similarity | 0.9379 | NPC277205 |
High Similarity | 0.9375 | NPC473043 |
High Similarity | 0.9371 | NPC225624 |
High Similarity | 0.9371 | NPC285973 |
High Similarity | 0.9337 | NPC476773 |
High Similarity | 0.9329 | NPC245452 |
High Similarity | 0.9329 | NPC476405 |
High Similarity | 0.9329 | NPC259152 |
High Similarity | 0.9329 | NPC476772 |
High Similarity | 0.9329 | NPC172807 |
High Similarity | 0.9329 | NPC211594 |
High Similarity | 0.9329 | NPC256760 |
High Similarity | 0.9329 | NPC117260 |
High Similarity | 0.9329 | NPC3583 |
High Similarity | 0.9329 | NPC254540 |
High Similarity | 0.9325 | NPC120099 |
High Similarity | 0.9325 | NPC223747 |
High Similarity | 0.9325 | NPC203050 |
High Similarity | 0.9325 | NPC95855 |
High Similarity | 0.9325 | NPC210042 |
High Similarity | 0.9325 | NPC219904 |
High Similarity | 0.9325 | NPC183036 |
High Similarity | 0.9325 | NPC472383 |
High Similarity | 0.9325 | NPC472381 |
High Similarity | 0.9325 | NPC225434 |
High Similarity | 0.9325 | NPC209296 |
High Similarity | 0.9325 | NPC86008 |
High Similarity | 0.9325 | NPC195257 |
High Similarity | 0.9321 | NPC115674 |
High Similarity | 0.9321 | NPC88789 |
High Similarity | 0.9321 | NPC8856 |
High Similarity | 0.9321 | NPC274618 |
High Similarity | 0.9321 | NPC281131 |
High Similarity | 0.9321 | NPC56077 |
High Similarity | 0.9321 | NPC210073 |
High Similarity | 0.9321 | NPC308404 |
High Similarity | 0.9321 | NPC145038 |
High Similarity | 0.9321 | NPC253662 |
High Similarity | 0.9321 | NPC276222 |
High Similarity | 0.9321 | NPC179950 |
High Similarity | 0.9321 | NPC118284 |
High Similarity | 0.9317 | NPC94777 |
High Similarity | 0.9313 | NPC470756 |
High Similarity | 0.9313 | NPC162668 |
High Similarity | 0.9313 | NPC471290 |
High Similarity | 0.9313 | NPC295009 |
High Similarity | 0.9313 | NPC260640 |
High Similarity | 0.9313 | NPC182045 |
High Similarity | 0.9277 | NPC472992 |
High Similarity | 0.9277 | NPC472991 |
High Similarity | 0.9273 | NPC4390 |
High Similarity | 0.9273 | NPC204693 |
High Similarity | 0.9273 | NPC172033 |
High Similarity | 0.9273 | NPC45522 |
High Similarity | 0.9273 | NPC101026 |
High Similarity | 0.9273 | NPC472993 |
High Similarity | 0.9273 | NPC239549 |
High Similarity | 0.9273 | NPC24043 |
High Similarity | 0.9273 | NPC236191 |
High Similarity | 0.9273 | NPC169977 |
High Similarity | 0.9273 | NPC208668 |
High Similarity | 0.9273 | NPC175230 |
High Similarity | 0.9273 | NPC51774 |
High Similarity | 0.9273 | NPC21666 |
High Similarity | 0.9273 | NPC88560 |
High Similarity | 0.9273 | NPC42773 |
High Similarity | 0.9268 | NPC20505 |
High Similarity | 0.9268 | NPC218488 |
High Similarity | 0.9268 | NPC177731 |
High Similarity | 0.9268 | NPC105095 |
High Similarity | 0.9268 | NPC79056 |
High Similarity | 0.9268 | NPC78734 |
High Similarity | 0.9268 | NPC150767 |
High Similarity | 0.9268 | NPC235260 |
High Similarity | 0.9268 | NPC155763 |
High Similarity | 0.9268 | NPC285197 |
High Similarity | 0.9268 | NPC44328 |
High Similarity | 0.9264 | NPC52550 |
High Similarity | 0.9264 | NPC76482 |
High Similarity | 0.9264 | NPC160156 |
High Similarity | 0.9264 | NPC477502 |
High Similarity | 0.9264 | NPC92565 |
High Similarity | 0.9264 | NPC93099 |
High Similarity | 0.9264 | NPC226304 |
High Similarity | 0.9264 | NPC325555 |
High Similarity | 0.9264 | NPC223424 |
High Similarity | 0.9264 | NPC317489 |
High Similarity | 0.9264 | NPC265530 |
High Similarity | 0.9264 | NPC84362 |
High Similarity | 0.9264 | NPC173637 |
High Similarity | 0.9264 | NPC127546 |
High Similarity | 0.9259 | NPC475738 |
High Similarity | 0.9259 | NPC240431 |
High Similarity | 0.9259 | NPC470773 |
High Similarity | 0.9259 | NPC55786 |
High Similarity | 0.9259 | NPC19388 |
High Similarity | 0.9255 | NPC125991 |
High Similarity | 0.925 | NPC110349 |
High Similarity | 0.9245 | NPC156457 |
High Similarity | 0.9245 | NPC197896 |
High Similarity | 0.9245 | NPC313163 |
High Similarity | 0.9245 | NPC161749 |
High Similarity | 0.9245 | NPC258035 |
High Similarity | 0.9236 | NPC104728 |
High Similarity | 0.9236 | NPC35544 |
High Similarity | 0.9226 | NPC473071 |
High Similarity | 0.9226 | NPC473073 |
High Similarity | 0.9222 | NPC476623 |
High Similarity | 0.9222 | NPC476618 |
High Similarity | 0.9222 | NPC476619 |
High Similarity | 0.9222 | NPC168584 |
High Similarity | 0.9222 | NPC476622 |
High Similarity | 0.9222 | NPC241196 |
High Similarity | 0.9222 | NPC476620 |
High Similarity | 0.9222 | NPC476621 |
High Similarity | 0.9217 | NPC115760 |
High Similarity | 0.9217 | NPC43211 |
High Similarity | 0.9217 | NPC237435 |
High Similarity | 0.9217 | NPC49344 |
High Similarity | 0.9217 | NPC135277 |
High Similarity | 0.9217 | NPC210094 |
TTD   | DIB010436 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 402.10 |
ALogP   | -3.2838 |
MLogP   | 2.67 |
XLogP   | 0.647 |
HDA   | 5 |
HBD   | 5 |
Rotatable Bonds   | 9 |
TPSA   | 145.91 |
RO5 Violation   | 0 |