Drug ID:   | NPD7472 |
Drug Name:   | Hidrosmin |
Molecular Formula:   | C30H36O16 |
Canonical SMILES:   | OCCOc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c1c(=O)cc(o2)c1ccc(c(c1)O)OC |
Standard InCHI:   | InChI=1S/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3/t12-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1 |
Standard InCHIKey:   | XYFLWVOTXWXNAM-WTNNCJBMSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.9937 | NPC86008 |
High Similarity | 0.9937 | NPC195257 |
High Similarity | 0.9937 | NPC209296 |
High Similarity | 0.9815 | NPC16194 |
High Similarity | 0.9815 | NPC473327 |
High Similarity | 0.9815 | NPC476472 |
High Similarity | 0.9815 | NPC19108 |
High Similarity | 0.9815 | NPC220173 |
High Similarity | 0.9815 | NPC198199 |
High Similarity | 0.9815 | NPC294815 |
High Similarity | 0.9814 | NPC180918 |
High Similarity | 0.9811 | NPC115674 |
High Similarity | 0.9811 | NPC8856 |
High Similarity | 0.9811 | NPC210073 |
High Similarity | 0.9753 | NPC204693 |
High Similarity | 0.9753 | NPC208668 |
High Similarity | 0.9752 | NPC79056 |
High Similarity | 0.9752 | NPC177731 |
High Similarity | 0.9752 | NPC67105 |
High Similarity | 0.9752 | NPC51326 |
High Similarity | 0.9752 | NPC285197 |
High Similarity | 0.9752 | NPC231194 |
High Similarity | 0.9752 | NPC105095 |
High Similarity | 0.9752 | NPC44328 |
High Similarity | 0.9748 | NPC475497 |
High Similarity | 0.9748 | NPC284277 |
High Similarity | 0.9748 | NPC311830 |
High Similarity | 0.9748 | NPC22832 |
High Similarity | 0.9748 | NPC475366 |
High Similarity | 0.9748 | NPC15358 |
High Similarity | 0.9695 | NPC173837 |
High Similarity | 0.9695 | NPC89052 |
High Similarity | 0.9695 | NPC251417 |
High Similarity | 0.9695 | NPC120952 |
High Similarity | 0.9691 | NPC3583 |
High Similarity | 0.9691 | NPC33054 |
High Similarity | 0.9691 | NPC256760 |
High Similarity | 0.9691 | NPC203259 |
High Similarity | 0.9691 | NPC471748 |
High Similarity | 0.9691 | NPC26230 |
High Similarity | 0.9691 | NPC471725 |
High Similarity | 0.9691 | NPC155877 |
High Similarity | 0.9691 | NPC134532 |
High Similarity | 0.9691 | NPC60735 |
High Similarity | 0.9691 | NPC176740 |
High Similarity | 0.9691 | NPC259152 |
High Similarity | 0.9689 | NPC43587 |
High Similarity | 0.9689 | NPC227508 |
High Similarity | 0.9689 | NPC105283 |
High Similarity | 0.9689 | NPC293629 |
High Similarity | 0.9688 | NPC5778 |
High Similarity | 0.9688 | NPC236934 |
High Similarity | 0.9686 | NPC284960 |
High Similarity | 0.9686 | NPC309025 |
High Similarity | 0.9686 | NPC19709 |
High Similarity | 0.9686 | NPC270335 |
High Similarity | 0.9686 | NPC191306 |
High Similarity | 0.9686 | NPC222936 |
High Similarity | 0.9686 | NPC243930 |
High Similarity | 0.9686 | NPC88023 |
High Similarity | 0.9636 | NPC473682 |
High Similarity | 0.9636 | NPC241423 |
High Similarity | 0.9636 | NPC192539 |
High Similarity | 0.9636 | NPC470444 |
High Similarity | 0.9636 | NPC470443 |
High Similarity | 0.9636 | NPC473571 |
High Similarity | 0.9636 | NPC110941 |
High Similarity | 0.9636 | NPC126784 |
High Similarity | 0.9634 | NPC255799 |
High Similarity | 0.9634 | NPC471669 |
High Similarity | 0.9634 | NPC219043 |
High Similarity | 0.9634 | NPC14187 |
High Similarity | 0.9634 | NPC202908 |
High Similarity | 0.9634 | NPC292019 |
High Similarity | 0.9634 | NPC48984 |
High Similarity | 0.9634 | NPC169733 |
High Similarity | 0.9634 | NPC89127 |
High Similarity | 0.9634 | NPC122467 |
High Similarity | 0.9632 | NPC25724 |
High Similarity | 0.963 | NPC156869 |
High Similarity | 0.963 | NPC136042 |
High Similarity | 0.963 | NPC78734 |
High Similarity | 0.963 | NPC255157 |
High Similarity | 0.963 | NPC218488 |
High Similarity | 0.963 | NPC67326 |
High Similarity | 0.963 | NPC150767 |
High Similarity | 0.963 | NPC259896 |
High Similarity | 0.963 | NPC95866 |
High Similarity | 0.963 | NPC29958 |
High Similarity | 0.963 | NPC254855 |
High Similarity | 0.9627 | NPC229729 |
High Similarity | 0.9627 | NPC275454 |
High Similarity | 0.9623 | NPC77660 |
High Similarity | 0.9623 | NPC189142 |
High Similarity | 0.9623 | NPC473043 |
High Similarity | 0.9573 | NPC102028 |
High Similarity | 0.9573 | NPC142996 |
High Similarity | 0.9571 | NPC261254 |
High Similarity | 0.9568 | NPC219904 |
High Similarity | 0.9568 | NPC225434 |
High Similarity | 0.9568 | NPC105025 |
High Similarity | 0.9568 | NPC201292 |
High Similarity | 0.9568 | NPC58053 |
High Similarity | 0.9568 | NPC203050 |
High Similarity | 0.9568 | NPC229687 |
High Similarity | 0.9568 | NPC475942 |
High Similarity | 0.9568 | NPC223747 |
High Similarity | 0.9568 | NPC120099 |
High Similarity | 0.9568 | NPC186807 |
High Similarity | 0.9568 | NPC93337 |
High Similarity | 0.9568 | NPC226294 |
High Similarity | 0.9568 | NPC469931 |
High Similarity | 0.9568 | NPC45638 |
High Similarity | 0.9565 | NPC21100 |
High Similarity | 0.9565 | NPC197285 |
High Similarity | 0.9563 | NPC168822 |
High Similarity | 0.9563 | NPC29830 |
High Similarity | 0.956 | NPC182045 |
High Similarity | 0.9521 | NPC470445 |
High Similarity | 0.9521 | NPC473072 |
High Similarity | 0.9521 | NPC470449 |
High Similarity | 0.9521 | NPC470446 |
High Similarity | 0.9521 | NPC470447 |
High Similarity | 0.9515 | NPC473862 |
High Similarity | 0.9515 | NPC8573 |
High Similarity | 0.9515 | NPC65563 |
High Similarity | 0.9515 | NPC470949 |
High Similarity | 0.9512 | NPC472993 |
High Similarity | 0.9512 | NPC51774 |
High Similarity | 0.9512 | NPC239549 |
High Similarity | 0.9512 | NPC236191 |
High Similarity | 0.9509 | NPC183357 |
High Similarity | 0.9509 | NPC21190 |
High Similarity | 0.9509 | NPC206123 |
High Similarity | 0.9509 | NPC22195 |
High Similarity | 0.9506 | NPC223424 |
High Similarity | 0.9506 | NPC52550 |
High Similarity | 0.9506 | NPC58716 |
High Similarity | 0.9506 | NPC226304 |
High Similarity | 0.9506 | NPC127546 |
High Similarity | 0.9506 | NPC173637 |
High Similarity | 0.9506 | NPC317489 |
High Similarity | 0.9506 | NPC265530 |
High Similarity | 0.9506 | NPC146792 |
High Similarity | 0.9506 | NPC325555 |
High Similarity | 0.9506 | NPC45618 |
High Similarity | 0.9506 | NPC45400 |
High Similarity | 0.9506 | NPC477502 |
High Similarity | 0.9506 | NPC84362 |
High Similarity | 0.9503 | NPC277205 |
High Similarity | 0.95 | NPC300537 |
High Similarity | 0.95 | NPC127782 |
High Similarity | 0.9497 | NPC110349 |
High Similarity | 0.9464 | NPC470717 |
High Similarity | 0.9464 | NPC148710 |
High Similarity | 0.9464 | NPC25946 |
High Similarity | 0.9464 | NPC460984 |
High Similarity | 0.9464 | NPC470720 |
High Similarity | 0.9464 | NPC470451 |
High Similarity | 0.9464 | NPC21359 |
High Similarity | 0.9464 | NPC470455 |
High Similarity | 0.9464 | NPC470713 |
High Similarity | 0.9461 | NPC473071 |
High Similarity | 0.9461 | NPC473073 |
High Similarity | 0.9458 | NPC241196 |
High Similarity | 0.9455 | NPC253685 |
High Similarity | 0.9455 | NPC294629 |
High Similarity | 0.9451 | NPC235575 |
High Similarity | 0.9451 | NPC172807 |
High Similarity | 0.9451 | NPC307518 |
High Similarity | 0.9451 | NPC267254 |
High Similarity | 0.9451 | NPC301683 |
High Similarity | 0.9451 | NPC254540 |
High Similarity | 0.9451 | NPC153755 |
High Similarity | 0.9451 | NPC476405 |
High Similarity | 0.9451 | NPC48773 |
High Similarity | 0.9451 | NPC211594 |
High Similarity | 0.9451 | NPC156977 |
High Similarity | 0.9451 | NPC475155 |
High Similarity | 0.9451 | NPC205076 |
High Similarity | 0.9451 | NPC117260 |
High Similarity | 0.9448 | NPC472383 |
High Similarity | 0.9448 | NPC210042 |
High Similarity | 0.9448 | NPC112755 |
High Similarity | 0.9448 | NPC52382 |
High Similarity | 0.9448 | NPC471457 |
High Similarity | 0.9448 | NPC472381 |
High Similarity | 0.9448 | NPC61791 |
High Similarity | 0.9448 | NPC270578 |
High Similarity | 0.9448 | NPC95855 |
High Similarity | 0.9448 | NPC170675 |
High Similarity | 0.9444 | NPC88789 |
High Similarity | 0.9444 | NPC99957 |
High Similarity | 0.9444 | NPC181616 |
High Similarity | 0.9444 | NPC145038 |
High Similarity | 0.9444 | NPC281131 |
High Similarity | 0.9444 | NPC179950 |
High Similarity | 0.9444 | NPC328940 |
High Similarity | 0.9444 | NPC56077 |
High Similarity | 0.9444 | NPC276222 |
TTD   | DNAP001504 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 3087722 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 652.20 |
ALogP   | -5.061 |
MLogP   | 3 |
XLogP   | -1.009 |
HDA   | 11 |
HBD   | 8 |
Rotatable Bonds   | 20 |
TPSA   | 243.52 |
RO5 Violation   | 2 |