Drug ID:   | NPD1653 |
Drug Name:   | Esculin |
Molecular Formula:   | C15H16O9 |
Canonical SMILES:   | OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O |
Standard InCHI:   | InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 |
Standard InCHIKey:   | XHCADAYNFIFUHF-TVKJYDDYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | DrugBank |
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 | NPC212670 |
High Similarity | 1.0 | NPC313334 |
High Similarity | 1.0 | NPC206264 |
High Similarity | 0.986 | NPC213197 |
High Similarity | 0.9858 | NPC41844 |
High Similarity | 0.965 | NPC96294 |
High Similarity | 0.9517 | NPC114740 |
High Similarity | 0.9444 | NPC52740 |
High Similarity | 0.9379 | NPC478237 |
High Similarity | 0.9324 | NPC150442 |
High Similarity | 0.9257 | NPC176186 |
High Similarity | 0.9257 | NPC169404 |
High Similarity | 0.9257 | NPC53587 |
High Similarity | 0.9252 | NPC21184 |
High Similarity | 0.9252 | NPC294522 |
High Similarity | 0.9252 | NPC120426 |
High Similarity | 0.9252 | NPC205727 |
High Similarity | 0.9247 | NPC93924 |
High Similarity | 0.9241 | NPC199928 |
High Similarity | 0.9236 | NPC232228 |
High Similarity | 0.9236 | NPC292443 |
High Similarity | 0.9184 | NPC106138 |
High Similarity | 0.9184 | NPC30688 |
High Similarity | 0.9184 | NPC176903 |
High Similarity | 0.9172 | NPC476450 |
High Similarity | 0.9167 | NPC252169 |
High Similarity | 0.9155 | NPC13067 |
High Similarity | 0.9149 | NPC186418 |
High Similarity | 0.9149 | NPC103409 |
High Similarity | 0.9139 | NPC284810 |
High Similarity | 0.9128 | NPC476352 |
High Similarity | 0.9128 | NPC215060 |
High Similarity | 0.9116 | NPC476348 |
High Similarity | 0.9116 | NPC187398 |
High Similarity | 0.9097 | NPC145319 |
High Similarity | 0.9091 | NPC202700 |
High Similarity | 0.9085 | NPC52086 |
High Similarity | 0.9085 | NPC139548 |
High Similarity | 0.9085 | NPC148835 |
High Similarity | 0.9085 | NPC76336 |
High Similarity | 0.9085 | NPC20511 |
High Similarity | 0.9085 | NPC95162 |
High Similarity | 0.9048 | NPC476347 |
High Similarity | 0.9048 | NPC15577 |
High Similarity | 0.9034 | NPC478239 |
High Similarity | 0.9028 | NPC300611 |
High Similarity | 0.9028 | NPC186406 |
High Similarity | 0.9021 | NPC100389 |
High Similarity | 0.9021 | NPC43500 |
High Similarity | 0.9021 | NPC164148 |
High Similarity | 0.9014 | NPC82271 |
High Similarity | 0.9014 | NPC126682 |
High Similarity | 0.9 | NPC470264 |
High Similarity | 0.9 | NPC264875 |
High Similarity | 0.9 | NPC120774 |
High Similarity | 0.9 | NPC163598 |
High Similarity | 0.8973 | NPC297342 |
High Similarity | 0.8966 | NPC475084 |
High Similarity | 0.8966 | NPC157816 |
High Similarity | 0.8919 | NPC227902 |
High Similarity | 0.8904 | NPC138212 |
High Similarity | 0.8897 | NPC215512 |
High Similarity | 0.8897 | NPC476442 |
High Similarity | 0.8881 | NPC37468 |
High Similarity | 0.8881 | NPC104167 |
High Similarity | 0.8881 | NPC157554 |
High Similarity | 0.8873 | NPC309953 |
High Similarity | 0.8873 | NPC92830 |
High Similarity | 0.8865 | NPC137949 |
High Similarity | 0.8859 | NPC175976 |
High Similarity | 0.8851 | NPC205361 |
High Similarity | 0.8844 | NPC471763 |
High Similarity | 0.8836 | NPC140502 |
High Similarity | 0.8828 | NPC210478 |
High Similarity | 0.8819 | NPC20796 |
High Similarity | 0.8819 | NPC65530 |
High Similarity | 0.8819 | NPC59324 |
High Similarity | 0.8811 | NPC185778 |
High Similarity | 0.8803 | NPC26673 |
High Similarity | 0.88 | NPC283839 |
High Similarity | 0.88 | NPC90896 |
High Similarity | 0.8794 | NPC73738 |
High Similarity | 0.8794 | NPC166168 |
High Similarity | 0.8784 | NPC476864 |
High Similarity | 0.8784 | NPC476869 |
High Similarity | 0.8784 | NPC475096 |
High Similarity | 0.8784 | NPC226722 |
High Similarity | 0.8784 | NPC476866 |
High Similarity | 0.8784 | NPC476868 |
High Similarity | 0.8784 | NPC85624 |
High Similarity | 0.8782 | NPC311803 |
High Similarity | 0.8782 | NPC472859 |
High Similarity | 0.8782 | NPC25389 |
High Similarity | 0.8776 | NPC7439 |
High Similarity | 0.8776 | NPC256555 |
High Similarity | 0.8776 | NPC236419 |
High Similarity | 0.8776 | NPC110067 |
High Similarity | 0.8776 | NPC91492 |
High Similarity | 0.8776 | NPC34245 |
High Similarity | 0.8774 | NPC287872 |
High Similarity | 0.8774 | NPC74319 |
High Similarity | 0.8767 | NPC469661 |
High Similarity | 0.8759 | NPC226005 |
High Similarity | 0.8759 | NPC98777 |
High Similarity | 0.8759 | NPC212770 |
High Similarity | 0.8758 | NPC8712 |
High Similarity | 0.8758 | NPC163165 |
High Similarity | 0.875 | NPC166180 |
High Similarity | 0.875 | NPC203230 |
High Similarity | 0.875 | NPC242028 |
High Similarity | 0.8741 | NPC87696 |
High Similarity | 0.8741 | NPC7163 |
High Similarity | 0.8733 | NPC169510 |
High Similarity | 0.8732 | NPC137669 |
High Similarity | 0.8732 | NPC470270 |
High Similarity | 0.8732 | NPC299144 |
High Similarity | 0.8725 | NPC40222 |
High Similarity | 0.8725 | NPC125755 |
High Similarity | 0.8725 | NPC476865 |
High Similarity | 0.8725 | NPC99515 |
High Similarity | 0.8725 | NPC268515 |
High Similarity | 0.8725 | NPC190714 |
High Similarity | 0.8718 | NPC119125 |
High Similarity | 0.8718 | NPC166277 |
High Similarity | 0.8716 | NPC469313 |
High Similarity | 0.8716 | NPC138227 |
High Similarity | 0.8716 | NPC476867 |
High Similarity | 0.8716 | NPC168579 |
High Similarity | 0.8716 | NPC76176 |
High Similarity | 0.8707 | NPC189115 |
High Similarity | 0.8707 | NPC469559 |
High Similarity | 0.8704 | NPC84482 |
High Similarity | 0.8704 | NPC169645 |
High Similarity | 0.8693 | NPC310661 |
High Similarity | 0.8693 | NPC105827 |
High Similarity | 0.869 | NPC124149 |
High Similarity | 0.869 | NPC38874 |
High Similarity | 0.8681 | NPC240915 |
High Similarity | 0.8671 | NPC132895 |
High Similarity | 0.8671 | NPC241341 |
High Similarity | 0.8671 | NPC233018 |
High Similarity | 0.8671 | NPC49074 |
High Similarity | 0.8671 | NPC277021 |
High Similarity | 0.8671 | NPC36437 |
High Similarity | 0.8667 | NPC296377 |
High Similarity | 0.8667 | NPC231149 |
High Similarity | 0.8667 | NPC87950 |
High Similarity | 0.8667 | NPC471764 |
High Similarity | 0.8662 | NPC217950 |
High Similarity | 0.8658 | NPC277867 |
High Similarity | 0.8658 | NPC34587 |
High Similarity | 0.8658 | NPC100998 |
High Similarity | 0.8658 | NPC252292 |
High Similarity | 0.8658 | NPC161700 |
High Similarity | 0.8658 | NPC34927 |
High Similarity | 0.8658 | NPC476382 |
High Similarity | 0.8654 | NPC289811 |
High Similarity | 0.8654 | NPC160780 |
High Similarity | 0.8649 | NPC230157 |
High Similarity | 0.8649 | NPC37793 |
High Similarity | 0.8627 | NPC289967 |
High Similarity | 0.8627 | NPC472611 |
High Similarity | 0.8627 | NPC472612 |
High Similarity | 0.8621 | NPC164857 |
High Similarity | 0.8621 | NPC471664 |
High Similarity | 0.8621 | NPC471665 |
High Similarity | 0.8618 | NPC476871 |
High Similarity | 0.8611 | NPC251981 |
High Similarity | 0.8611 | NPC107478 |
High Similarity | 0.8611 | NPC48863 |
High Similarity | 0.8611 | NPC13745 |
High Similarity | 0.8609 | NPC139839 |
High Similarity | 0.8609 | NPC48366 |
High Similarity | 0.8608 | NPC90905 |
High Similarity | 0.8608 | NPC4013 |
High Similarity | 0.8601 | NPC162093 |
High Similarity | 0.8599 | NPC239966 |
High Similarity | 0.8599 | NPC203020 |
High Similarity | 0.8592 | NPC244799 |
High Similarity | 0.8592 | NPC240722 |
High Similarity | 0.8591 | NPC110063 |
High Similarity | 0.8591 | NPC25292 |
High Similarity | 0.8591 | NPC185127 |
High Similarity | 0.8591 | NPC473045 |
High Similarity | 0.859 | NPC1913 |
High Similarity | 0.8582 | NPC146540 |
High Similarity | 0.8582 | NPC232880 |
High Similarity | 0.8582 | NPC40377 |
High Similarity | 0.8581 | NPC469564 |
High Similarity | 0.8581 | NPC193722 |
High Similarity | 0.8581 | NPC278469 |
High Similarity | 0.858 | NPC172807 |
High Similarity | 0.858 | NPC254540 |
High Similarity | 0.858 | NPC211594 |
High Similarity | 0.8571 | NPC246893 |
High Similarity | 0.8571 | NPC78809 |
High Similarity | 0.8562 | NPC126206 |
High Similarity | 0.8553 | NPC94777 |
High Similarity | 0.8553 | NPC121290 |
High Similarity | 0.8552 | NPC73071 |
TTD   | |
DrugBank   | DB13155 |
ChEMBL   | CHEMBL482581 |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | 4853 |
CAS Number   | 531-75-9 |
Molecular Weight   | 340.08 |
ALogP   | -2.3975 |
MLogP   | 2.12 |
XLogP   | -0.539 |
HDA   | 6 |
HBD   | 5 |
Rotatable Bonds   | 8 |
TPSA   | 145.91 |
RO5 Violation   | 0 |