Drug ID:   | NPD3751 |
Drug Name:   | Sch-49209 |
Molecular Formula:   | C20H12O7 |
Canonical SMILES:   | O=C1C=C[C@@H]([C@]23[C@]1(O2)C1(Oc2cccc4c2c(O1)ccc4)[C@@H]1O[C@@H]1C3=O)O |
Standard InCHI:   | InChI=1S/C20H12O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-8,12,15,17,21H/t12-,15+,17+,18-,19-/m0/s1 |
Standard InCHIKey:   | HYDQYYPALJMCCU-MUKCLNALSA-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 | 0.9936 | NPC175082 |
High Similarity | 0.9686 | NPC472150 |
High Similarity | 0.9437 | NPC120677 |
High Similarity | 0.9437 | NPC74371 |
High Similarity | 0.9379 | NPC75944 |
High Similarity | 0.9325 | NPC472152 |
High Similarity | 0.9313 | NPC472153 |
High Similarity | 0.9308 | NPC472156 |
High Similarity | 0.8976 | NPC137460 |
High Similarity | 0.8909 | NPC11608 |
High Similarity | 0.8909 | NPC297404 |
High Similarity | 0.8834 | NPC193749 |
High Similarity | 0.8802 | NPC103633 |
High Similarity | 0.8727 | NPC73148 |
High Similarity | 0.872 | NPC183402 |
High Similarity | 0.8671 | NPC288531 |
High Similarity | 0.8553 | NPC97662 |
High Similarity | 0.8503 | NPC316457 |
Intermediate Similarity | 0.8491 | NPC173630 |
Intermediate Similarity | 0.8491 | NPC472154 |
Intermediate Similarity | 0.8483 | NPC314672 |
Intermediate Similarity | 0.8481 | NPC133585 |
Intermediate Similarity | 0.8421 | NPC222455 |
Intermediate Similarity | 0.8391 | NPC272656 |
Intermediate Similarity | 0.8382 | NPC470438 |
Intermediate Similarity | 0.8365 | NPC197461 |
Intermediate Similarity | 0.8353 | NPC472049 |
Intermediate Similarity | 0.8352 | NPC208069 |
Intermediate Similarity | 0.8333 | NPC3718 |
Intermediate Similarity | 0.8323 | NPC477833 |
Intermediate Similarity | 0.8313 | NPC151704 |
Intermediate Similarity | 0.8313 | NPC472155 |
Intermediate Similarity | 0.8313 | NPC257404 |
Intermediate Similarity | 0.8295 | NPC277710 |
Intermediate Similarity | 0.8295 | NPC153578 |
Intermediate Similarity | 0.8295 | NPC114257 |
Intermediate Similarity | 0.8295 | NPC299149 |
Intermediate Similarity | 0.8286 | NPC61904 |
Intermediate Similarity | 0.8286 | NPC475246 |
Intermediate Similarity | 0.8286 | NPC144097 |
Intermediate Similarity | 0.8284 | NPC478134 |
Intermediate Similarity | 0.8276 | NPC154986 |
Intermediate Similarity | 0.8276 | NPC85368 |
Intermediate Similarity | 0.8274 | NPC231475 |
Intermediate Similarity | 0.8274 | NPC57072 |
Intermediate Similarity | 0.8261 | NPC271076 |
Intermediate Similarity | 0.8249 | NPC6709 |
Intermediate Similarity | 0.8249 | NPC315221 |
Intermediate Similarity | 0.8246 | NPC329647 |
Intermediate Similarity | 0.8246 | NPC280923 |
Intermediate Similarity | 0.8246 | NPC470735 |
Intermediate Similarity | 0.8242 | NPC314020 |
Intermediate Similarity | 0.8239 | NPC37668 |
Intermediate Similarity | 0.8239 | NPC253521 |
Intermediate Similarity | 0.8239 | NPC113836 |
Intermediate Similarity | 0.8239 | NPC35167 |
Intermediate Similarity | 0.8229 | NPC214621 |
Intermediate Similarity | 0.8229 | NPC186800 |
Intermediate Similarity | 0.8229 | NPC34267 |
Intermediate Similarity | 0.8229 | NPC81042 |
Intermediate Similarity | 0.8229 | NPC470667 |
Intermediate Similarity | 0.8229 | NPC223426 |
Intermediate Similarity | 0.8218 | NPC271385 |
Intermediate Similarity | 0.8218 | NPC111536 |
Intermediate Similarity | 0.8218 | NPC30432 |
Intermediate Similarity | 0.8218 | NPC76128 |
Intermediate Similarity | 0.8218 | NPC5029 |
Intermediate Similarity | 0.8208 | NPC217378 |
Intermediate Similarity | 0.8202 | NPC36138 |
Intermediate Similarity | 0.8202 | NPC313452 |
Intermediate Similarity | 0.8198 | NPC308404 |
Intermediate Similarity | 0.8198 | NPC281131 |
Intermediate Similarity | 0.8198 | NPC276222 |
Intermediate Similarity | 0.8198 | NPC274618 |
Intermediate Similarity | 0.8198 | NPC145038 |
Intermediate Similarity | 0.8198 | NPC179950 |
Intermediate Similarity | 0.8198 | NPC118284 |
Intermediate Similarity | 0.8198 | NPC253662 |
Intermediate Similarity | 0.8198 | NPC56077 |
Intermediate Similarity | 0.8198 | NPC477517 |
Intermediate Similarity | 0.8198 | NPC88789 |
Intermediate Similarity | 0.8192 | NPC244903 |
Intermediate Similarity | 0.8182 | NPC475233 |
Intermediate Similarity | 0.8182 | NPC470949 |
Intermediate Similarity | 0.8182 | NPC8573 |
Intermediate Similarity | 0.8182 | NPC46958 |
Intermediate Similarity | 0.8182 | NPC156635 |
Intermediate Similarity | 0.8182 | NPC65563 |
Intermediate Similarity | 0.8177 | NPC201814 |
Intermediate Similarity | 0.8176 | NPC478222 |
Intermediate Similarity | 0.8176 | NPC470125 |
Intermediate Similarity | 0.8176 | NPC193920 |
Intermediate Similarity | 0.8171 | NPC470335 |
Intermediate Similarity | 0.8171 | NPC169977 |
Intermediate Similarity | 0.8171 | NPC21666 |
Intermediate Similarity | 0.8171 | NPC45522 |
Intermediate Similarity | 0.8171 | NPC24043 |
Intermediate Similarity | 0.8171 | NPC470336 |
Intermediate Similarity | 0.8171 | NPC101026 |
Intermediate Similarity | 0.8171 | NPC42773 |
Intermediate Similarity | 0.8161 | NPC259896 |
Intermediate Similarity | 0.8161 | NPC235260 |
Intermediate Similarity | 0.8161 | NPC472160 |
Intermediate Similarity | 0.8161 | NPC72249 |
Intermediate Similarity | 0.8161 | NPC280385 |
Intermediate Similarity | 0.8161 | NPC282987 |
Intermediate Similarity | 0.8161 | NPC136042 |
Intermediate Similarity | 0.8161 | NPC95866 |
Intermediate Similarity | 0.8161 | NPC245014 |
Intermediate Similarity | 0.8161 | NPC156869 |
Intermediate Similarity | 0.8161 | NPC255157 |
Intermediate Similarity | 0.8161 | NPC67326 |
Intermediate Similarity | 0.8161 | NPC20505 |
Intermediate Similarity | 0.8161 | NPC29958 |
Intermediate Similarity | 0.8161 | NPC155763 |
Intermediate Similarity | 0.8161 | NPC254855 |
Intermediate Similarity | 0.8161 | NPC84265 |
Intermediate Similarity | 0.8161 | NPC206123 |
Intermediate Similarity | 0.816 | NPC206579 |
Intermediate Similarity | 0.816 | NPC11800 |
Intermediate Similarity | 0.8156 | NPC231254 |
Intermediate Similarity | 0.8156 | NPC470416 |
Intermediate Similarity | 0.815 | NPC173637 |
Intermediate Similarity | 0.815 | NPC150131 |
Intermediate Similarity | 0.815 | NPC149244 |
Intermediate Similarity | 0.815 | NPC52550 |
Intermediate Similarity | 0.815 | NPC48640 |
Intermediate Similarity | 0.815 | NPC84362 |
Intermediate Similarity | 0.815 | NPC127546 |
Intermediate Similarity | 0.815 | NPC223424 |
Intermediate Similarity | 0.815 | NPC42892 |
Intermediate Similarity | 0.815 | NPC160156 |
Intermediate Similarity | 0.815 | NPC92565 |
Intermediate Similarity | 0.815 | NPC317489 |
Intermediate Similarity | 0.8146 | NPC477860 |
Intermediate Similarity | 0.8146 | NPC475161 |
Intermediate Similarity | 0.8146 | NPC170203 |
Intermediate Similarity | 0.8144 | NPC203080 |
Intermediate Similarity | 0.814 | NPC19388 |
Intermediate Similarity | 0.814 | NPC205824 |
Intermediate Similarity | 0.814 | NPC277205 |
Intermediate Similarity | 0.814 | NPC129264 |
Intermediate Similarity | 0.814 | NPC240431 |
Intermediate Similarity | 0.814 | NPC19240 |
Intermediate Similarity | 0.814 | NPC85751 |
Intermediate Similarity | 0.814 | NPC234052 |
Intermediate Similarity | 0.814 | NPC55786 |
Intermediate Similarity | 0.8136 | NPC217387 |
Intermediate Similarity | 0.8136 | NPC67302 |
Intermediate Similarity | 0.8136 | NPC477683 |
Intermediate Similarity | 0.8136 | NPC477895 |
Intermediate Similarity | 0.8136 | NPC470334 |
Intermediate Similarity | 0.8136 | NPC267680 |
Intermediate Similarity | 0.8136 | NPC477682 |
Intermediate Similarity | 0.8136 | NPC47191 |
Intermediate Similarity | 0.8136 | NPC139571 |
Intermediate Similarity | 0.8136 | NPC217520 |
Intermediate Similarity | 0.8136 | NPC293626 |
Intermediate Similarity | 0.8136 | NPC196127 |
Intermediate Similarity | 0.8136 | NPC258044 |
Intermediate Similarity | 0.8129 | NPC478229 |
Intermediate Similarity | 0.8129 | NPC101116 |
Intermediate Similarity | 0.8129 | NPC212099 |
Intermediate Similarity | 0.8125 | NPC101191 |
Intermediate Similarity | 0.8125 | NPC68381 |
Intermediate Similarity | 0.8125 | NPC253685 |
Intermediate Similarity | 0.8125 | NPC49344 |
Intermediate Similarity | 0.8125 | NPC264735 |
Intermediate Similarity | 0.8125 | NPC210094 |
Intermediate Similarity | 0.8125 | NPC135277 |
Intermediate Similarity | 0.8125 | NPC146803 |
Intermediate Similarity | 0.8125 | NPC43211 |
Intermediate Similarity | 0.8125 | NPC237435 |
Intermediate Similarity | 0.8125 | NPC115760 |
Intermediate Similarity | 0.8122 | NPC205721 |
Intermediate Similarity | 0.8118 | NPC470405 |
Intermediate Similarity | 0.8118 | NPC304741 |
Intermediate Similarity | 0.8118 | NPC471079 |
Intermediate Similarity | 0.8114 | NPC26230 |
Intermediate Similarity | 0.8114 | NPC175107 |
Intermediate Similarity | 0.8114 | NPC155877 |
Intermediate Similarity | 0.8114 | NPC294501 |
Intermediate Similarity | 0.8114 | NPC60735 |
Intermediate Similarity | 0.8114 | NPC176740 |
Intermediate Similarity | 0.8114 | NPC473113 |
Intermediate Similarity | 0.8114 | NPC476405 |
Intermediate Similarity | 0.8114 | NPC134532 |
Intermediate Similarity | 0.8114 | NPC190003 |
Intermediate Similarity | 0.8114 | NPC203259 |
Intermediate Similarity | 0.8114 | NPC471725 |
Intermediate Similarity | 0.8114 | NPC471748 |
Intermediate Similarity | 0.8114 | NPC260263 |
Intermediate Similarity | 0.8114 | NPC33054 |
Intermediate Similarity | 0.8114 | NPC245452 |
Intermediate Similarity | 0.8114 | NPC117260 |
Intermediate Similarity | 0.8111 | NPC87583 |
Intermediate Similarity | 0.8107 | NPC133671 |
Intermediate Similarity | 0.8107 | NPC474401 |
Intermediate Similarity | 0.8107 | NPC54802 |
Intermediate Similarity | 0.8107 | NPC135391 |
TTD   | DIB012920 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 364.06 |
ALogP   | -2.0509 |
MLogP   | 2.89 |
XLogP   | 0.454 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 1 |
TPSA   | 97.89 |
RO5 Violation   | 0 |