Drug ID:   | NPD7096 |
Drug Name:   | |
Molecular Formula:   | C28H36O7 |
Canonical SMILES:   | CCCc1c(OCCCOc2ccc(c(c2CCC)OC)C(=O)C)ccc2c1OC(CC2)C(=O)O |
Standard InCHI:   | InChI=1S/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31) |
Standard InCHIKey:   | ZVVCSBSDFGYRCB-UHFFFAOYSA-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 | 0.9467 | NPC293286 |
High Similarity | 0.94 | NPC35567 |
High Similarity | 0.94 | NPC138288 |
High Similarity | 0.94 | NPC171651 |
High Similarity | 0.94 | NPC243171 |
High Similarity | 0.9333 | NPC319910 |
High Similarity | 0.9333 | NPC254412 |
High Similarity | 0.9333 | NPC262038 |
High Similarity | 0.9333 | NPC278476 |
High Similarity | 0.9333 | NPC295650 |
High Similarity | 0.9333 | NPC262039 |
High Similarity | 0.9329 | NPC477941 |
High Similarity | 0.9272 | NPC477957 |
High Similarity | 0.9272 | NPC217149 |
High Similarity | 0.9272 | NPC216035 |
High Similarity | 0.9267 | NPC105136 |
High Similarity | 0.9216 | NPC215917 |
High Similarity | 0.9216 | NPC20530 |
High Similarity | 0.9216 | NPC10754 |
High Similarity | 0.9211 | NPC311579 |
High Similarity | 0.9211 | NPC209760 |
High Similarity | 0.9211 | NPC100134 |
High Similarity | 0.9211 | NPC236756 |
High Similarity | 0.9205 | NPC471677 |
High Similarity | 0.9205 | NPC472580 |
High Similarity | 0.9205 | NPC472422 |
High Similarity | 0.9205 | NPC472420 |
High Similarity | 0.9205 | NPC471676 |
High Similarity | 0.9205 | NPC263384 |
High Similarity | 0.9205 | NPC244577 |
High Similarity | 0.92 | NPC472628 |
High Similarity | 0.9189 | NPC236766 |
High Similarity | 0.9189 | NPC197252 |
High Similarity | 0.9161 | NPC306978 |
High Similarity | 0.915 | NPC477958 |
High Similarity | 0.915 | NPC207809 |
High Similarity | 0.915 | NPC304745 |
High Similarity | 0.915 | NPC111341 |
High Similarity | 0.915 | NPC217706 |
High Similarity | 0.915 | NPC48579 |
High Similarity | 0.915 | NPC259710 |
High Similarity | 0.915 | NPC304207 |
High Similarity | 0.9145 | NPC256141 |
High Similarity | 0.9145 | NPC210597 |
High Similarity | 0.9145 | NPC473996 |
High Similarity | 0.9139 | NPC180351 |
High Similarity | 0.9122 | NPC68104 |
High Similarity | 0.9122 | NPC39329 |
High Similarity | 0.9122 | NPC221432 |
High Similarity | 0.9122 | NPC257097 |
High Similarity | 0.9122 | NPC310130 |
High Similarity | 0.9122 | NPC169591 |
High Similarity | 0.9122 | NPC164980 |
High Similarity | 0.9122 | NPC149026 |
High Similarity | 0.9122 | NPC185276 |
High Similarity | 0.9122 | NPC175504 |
High Similarity | 0.9122 | NPC143896 |
High Similarity | 0.9122 | NPC91560 |
High Similarity | 0.9122 | NPC150408 |
High Similarity | 0.9122 | NPC75049 |
High Similarity | 0.9103 | NPC112418 |
High Similarity | 0.9091 | NPC471787 |
High Similarity | 0.9085 | NPC244250 |
High Similarity | 0.9085 | NPC20907 |
High Similarity | 0.9085 | NPC268193 |
High Similarity | 0.9085 | NPC7989 |
High Similarity | 0.9085 | NPC248793 |
High Similarity | 0.9085 | NPC472583 |
High Similarity | 0.9085 | NPC223701 |
High Similarity | 0.9085 | NPC180301 |
High Similarity | 0.9085 | NPC88983 |
High Similarity | 0.9079 | NPC471229 |
High Similarity | 0.9079 | NPC472636 |
High Similarity | 0.9073 | NPC164299 |
High Similarity | 0.9073 | NPC89442 |
High Similarity | 0.9067 | NPC122828 |
High Similarity | 0.9067 | NPC211466 |
High Similarity | 0.9067 | NPC44721 |
High Similarity | 0.9067 | NPC472918 |
High Similarity | 0.9067 | NPC476182 |
High Similarity | 0.9067 | NPC176869 |
High Similarity | 0.9067 | NPC129650 |
High Similarity | 0.9067 | NPC471285 |
High Similarity | 0.9067 | NPC472627 |
High Similarity | 0.9067 | NPC40086 |
High Similarity | 0.9067 | NPC3779 |
High Similarity | 0.906 | NPC473015 |
High Similarity | 0.906 | NPC124780 |
High Similarity | 0.906 | NPC235217 |
High Similarity | 0.906 | NPC473014 |
High Similarity | 0.906 | NPC209040 |
High Similarity | 0.906 | NPC87486 |
High Similarity | 0.906 | NPC171656 |
High Similarity | 0.906 | NPC473013 |
High Similarity | 0.9054 | NPC324134 |
High Similarity | 0.9054 | NPC296917 |
High Similarity | 0.9054 | NPC64915 |
High Similarity | 0.9054 | NPC166934 |
High Similarity | 0.9054 | NPC78 |
High Similarity | 0.9054 | NPC161506 |
High Similarity | 0.9054 | NPC166482 |
High Similarity | 0.9054 | NPC37496 |
High Similarity | 0.9054 | NPC1089 |
High Similarity | 0.9054 | NPC148757 |
High Similarity | 0.9054 | NPC167624 |
High Similarity | 0.9054 | NPC107572 |
High Similarity | 0.9054 | NPC76338 |
High Similarity | 0.9054 | NPC220998 |
High Similarity | 0.9054 | NPC76372 |
High Similarity | 0.9054 | NPC32739 |
High Similarity | 0.9054 | NPC265040 |
High Similarity | 0.9054 | NPC177354 |
High Similarity | 0.9054 | NPC147145 |
High Similarity | 0.9054 | NPC227579 |
High Similarity | 0.9054 | NPC194432 |
High Similarity | 0.9054 | NPC324436 |
High Similarity | 0.9054 | NPC223500 |
High Similarity | 0.9054 | NPC66515 |
High Similarity | 0.9054 | NPC10937 |
High Similarity | 0.9054 | NPC182852 |
High Similarity | 0.9054 | NPC228504 |
High Similarity | 0.9054 | NPC306829 |
High Similarity | 0.9054 | NPC40833 |
High Similarity | 0.9054 | NPC328164 |
High Similarity | 0.9054 | NPC125855 |
High Similarity | 0.9045 | NPC471745 |
High Similarity | 0.9038 | NPC471744 |
High Similarity | 0.9032 | NPC161650 |
High Similarity | 0.9026 | NPC471116 |
High Similarity | 0.9026 | NPC108937 |
High Similarity | 0.9026 | NPC477530 |
High Similarity | 0.9026 | NPC476169 |
High Similarity | 0.9026 | NPC279218 |
High Similarity | 0.902 | NPC244583 |
High Similarity | 0.902 | NPC285623 |
High Similarity | 0.902 | NPC56232 |
High Similarity | 0.902 | NPC475790 |
High Similarity | 0.902 | NPC161881 |
High Similarity | 0.902 | NPC10807 |
High Similarity | 0.902 | NPC327269 |
High Similarity | 0.902 | NPC150123 |
High Similarity | 0.902 | NPC31627 |
High Similarity | 0.902 | NPC476238 |
High Similarity | 0.9013 | NPC472421 |
High Similarity | 0.9013 | NPC61258 |
High Similarity | 0.9013 | NPC267117 |
High Similarity | 0.9007 | NPC132592 |
High Similarity | 0.9007 | NPC211811 |
High Similarity | 0.9007 | NPC160821 |
High Similarity | 0.9 | NPC306488 |
High Similarity | 0.9 | NPC5820 |
High Similarity | 0.9 | NPC474302 |
High Similarity | 0.9 | NPC148011 |
High Similarity | 0.9 | NPC127059 |
High Similarity | 0.9 | NPC178343 |
High Similarity | 0.9 | NPC1940 |
High Similarity | 0.9 | NPC472629 |
High Similarity | 0.9 | NPC285630 |
High Similarity | 0.9 | NPC229190 |
High Similarity | 0.8993 | NPC107177 |
High Similarity | 0.8993 | NPC166138 |
High Similarity | 0.8993 | NPC214166 |
High Similarity | 0.8993 | NPC81697 |
High Similarity | 0.8993 | NPC106985 |
High Similarity | 0.8993 | NPC223812 |
High Similarity | 0.8993 | NPC278249 |
High Similarity | 0.8993 | NPC125894 |
High Similarity | 0.8993 | NPC85162 |
High Similarity | 0.8993 | NPC478086 |
High Similarity | 0.8993 | NPC316816 |
High Similarity | 0.8993 | NPC77794 |
High Similarity | 0.8993 | NPC18585 |
High Similarity | 0.8987 | NPC179198 |
High Similarity | 0.8987 | NPC66087 |
High Similarity | 0.8987 | NPC278419 |
High Similarity | 0.8986 | NPC156190 |
High Similarity | 0.8986 | NPC248372 |
High Similarity | 0.8986 | NPC110038 |
High Similarity | 0.8986 | NPC17170 |
High Similarity | 0.8986 | NPC166689 |
High Similarity | 0.8986 | NPC4743 |
High Similarity | 0.8986 | NPC96408 |
High Similarity | 0.8986 | NPC312391 |
High Similarity | 0.8986 | NPC258630 |
High Similarity | 0.8986 | NPC324386 |
High Similarity | 0.8986 | NPC213322 |
High Similarity | 0.8986 | NPC3188 |
High Similarity | 0.8986 | NPC279650 |
High Similarity | 0.8981 | NPC97812 |
High Similarity | 0.8981 | NPC92589 |
High Similarity | 0.898 | NPC11566 |
High Similarity | 0.8974 | NPC22192 |
High Similarity | 0.8974 | NPC43761 |
High Similarity | 0.8973 | NPC259685 |
High Similarity | 0.8968 | NPC78554 |
High Similarity | 0.8968 | NPC109967 |
High Similarity | 0.8968 | NPC78492 |
High Similarity | 0.8968 | NPC474609 |
High Similarity | 0.8968 | NPC469936 |
High Similarity | 0.8968 | NPC321372 |
TTD   | DIB007307; DCL000070 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 114999 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 484.25 |
ALogP   | -2.0039 |
MLogP   | 3.77 |
XLogP   | 5.646 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 18 |
TPSA   | 91.29 |
RO5 Violation   | 2 |