Drug ID:   | NPD4800 |
Drug Name:   | |
Molecular Formula:   | C21H33O5 |
Canonical SMILES:   | CC(CC[C@@H]1C(=O)C(=C([C@@]1([O-])C(=O)CCC(C)C)O)C(=O)CC(C)C)C |
Standard InCHI:   | InChI=1S/C21H33O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,25H,7-11H2,1-6H3/q-1/t15-,21+/m1/s1 |
Standard InCHIKey:   | TUYPHZOJGUFSND-VFNWGFHPSA-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 |
---|---|---|
Intermediate Similarity | 0.809 | NPC144629 |
Intermediate Similarity | 0.7976 | NPC171665 |
Intermediate Similarity | 0.7765 | NPC275766 |
Intermediate Similarity | 0.7556 | NPC269677 |
Intermediate Similarity | 0.7529 | NPC32758 |
Intermediate Similarity | 0.7529 | NPC301769 |
Intermediate Similarity | 0.7442 | NPC74445 |
Intermediate Similarity | 0.7442 | NPC287817 |
Intermediate Similarity | 0.7436 | NPC61473 |
Intermediate Similarity | 0.7386 | NPC258985 |
Intermediate Similarity | 0.7349 | NPC7382 |
Intermediate Similarity | 0.7326 | NPC258231 |
Intermediate Similarity | 0.7273 | NPC256750 |
Intermediate Similarity | 0.7273 | NPC20262 |
Intermediate Similarity | 0.7241 | NPC279667 |
Intermediate Similarity | 0.7222 | NPC476628 |
Intermediate Similarity | 0.7195 | NPC280256 |
Intermediate Similarity | 0.7188 | NPC135576 |
Intermediate Similarity | 0.7188 | NPC93271 |
Intermediate Similarity | 0.7176 | NPC142759 |
Intermediate Similarity | 0.7176 | NPC182848 |
Intermediate Similarity | 0.7176 | NPC124289 |
Intermediate Similarity | 0.7176 | NPC25908 |
Intermediate Similarity | 0.7176 | NPC115719 |
Intermediate Similarity | 0.7176 | NPC141346 |
Intermediate Similarity | 0.7176 | NPC473437 |
Intermediate Similarity | 0.7174 | NPC58532 |
Intermediate Similarity | 0.7174 | NPC472677 |
Intermediate Similarity | 0.7126 | NPC472013 |
Intermediate Similarity | 0.7126 | NPC476624 |
Intermediate Similarity | 0.7113 | NPC239895 |
Intermediate Similarity | 0.7111 | NPC470918 |
Intermediate Similarity | 0.7079 | NPC477269 |
Intermediate Similarity | 0.7079 | NPC477270 |
Intermediate Similarity | 0.7079 | NPC129080 |
Intermediate Similarity | 0.7079 | NPC477271 |
Intermediate Similarity | 0.7073 | NPC469914 |
Intermediate Similarity | 0.7059 | NPC89374 |
Intermediate Similarity | 0.7045 | NPC30675 |
Intermediate Similarity | 0.7041 | NPC470541 |
Intermediate Similarity | 0.7021 | NPC2946 |
Intermediate Similarity | 0.7011 | NPC476627 |
Intermediate Similarity | 0.701 | NPC472734 |
Intermediate Similarity | 0.701 | NPC472733 |
Intermediate Similarity | 0.7 | NPC477784 |
Intermediate Similarity | 0.7 | NPC477786 |
Intermediate Similarity | 0.7 | NPC477785 |
Remote Similarity | 0.6989 | NPC143025 |
Remote Similarity | 0.6979 | NPC298919 |
Remote Similarity | 0.6979 | NPC469819 |
Remote Similarity | 0.6979 | NPC114162 |
Remote Similarity | 0.6979 | NPC477241 |
Remote Similarity | 0.6977 | NPC239758 |
Remote Similarity | 0.6966 | NPC472684 |
Remote Similarity | 0.6966 | NPC44963 |
Remote Similarity | 0.6947 | NPC476705 |
Remote Similarity | 0.6941 | NPC206875 |
Remote Similarity | 0.6939 | NPC27105 |
Remote Similarity | 0.6939 | NPC472731 |
Remote Similarity | 0.6939 | NPC472732 |
Remote Similarity | 0.6932 | NPC622 |
Remote Similarity | 0.6932 | NPC276647 |
Remote Similarity | 0.6915 | NPC41217 |
Remote Similarity | 0.6907 | NPC91408 |
Remote Similarity | 0.6905 | NPC469737 |
Remote Similarity | 0.69 | NPC270155 |
Remote Similarity | 0.69 | NPC128733 |
Remote Similarity | 0.69 | NPC133907 |
Remote Similarity | 0.69 | NPC185141 |
Remote Similarity | 0.69 | NPC475867 |
Remote Similarity | 0.69 | NPC474742 |
Remote Similarity | 0.69 | NPC110443 |
Remote Similarity | 0.69 | NPC46998 |
Remote Similarity | 0.6897 | NPC266124 |
Remote Similarity | 0.6897 | NPC472014 |
Remote Similarity | 0.6889 | NPC469325 |
Remote Similarity | 0.6882 | NPC197333 |
Remote Similarity | 0.6875 | NPC469692 |
Remote Similarity | 0.6875 | NPC469645 |
Remote Similarity | 0.6869 | NPC471330 |
Remote Similarity | 0.6869 | NPC99657 |
Remote Similarity | 0.6869 | NPC203388 |
Remote Similarity | 0.6869 | NPC472730 |
Remote Similarity | 0.6869 | NPC471331 |
Remote Similarity | 0.6869 | NPC472687 |
Remote Similarity | 0.6869 | NPC472729 |
Remote Similarity | 0.6869 | NPC153776 |
Remote Similarity | 0.6869 | NPC177680 |
Remote Similarity | 0.6867 | NPC67608 |
Remote Similarity | 0.686 | NPC175079 |
Remote Similarity | 0.686 | NPC251435 |
Remote Similarity | 0.6854 | NPC138492 |
Remote Similarity | 0.6854 | NPC472948 |
Remote Similarity | 0.6854 | NPC233352 |
Remote Similarity | 0.6854 | NPC824 |
Remote Similarity | 0.6848 | NPC125290 |
Remote Similarity | 0.6848 | NPC79573 |
Remote Similarity | 0.6837 | NPC471463 |
Remote Similarity | 0.6832 | NPC70369 |
Remote Similarity | 0.6829 | NPC278895 |
Remote Similarity | 0.6829 | NPC476626 |
Remote Similarity | 0.6824 | NPC300940 |
Remote Similarity | 0.6818 | NPC30321 |
Remote Similarity | 0.6818 | NPC478122 |
Remote Similarity | 0.6809 | NPC476707 |
Remote Similarity | 0.6809 | NPC476706 |
Remote Similarity | 0.6809 | NPC476708 |
Remote Similarity | 0.6809 | NPC474854 |
Remote Similarity | 0.6809 | NPC472008 |
Remote Similarity | 0.6804 | NPC121825 |
Remote Similarity | 0.6804 | NPC65829 |
Remote Similarity | 0.6804 | NPC469632 |
Remote Similarity | 0.68 | NPC472727 |
Remote Similarity | 0.68 | NPC472728 |
Remote Similarity | 0.6778 | NPC189237 |
Remote Similarity | 0.6774 | NPC261721 |
Remote Similarity | 0.6774 | NPC229717 |
Remote Similarity | 0.6771 | NPC111114 |
Remote Similarity | 0.6771 | NPC261607 |
Remote Similarity | 0.6771 | NPC300312 |
Remote Similarity | 0.6768 | NPC477267 |
Remote Similarity | 0.6768 | NPC472689 |
Remote Similarity | 0.6768 | NPC477268 |
Remote Similarity | 0.6768 | NPC472690 |
Remote Similarity | 0.6765 | NPC475871 |
Remote Similarity | 0.6765 | NPC474330 |
Remote Similarity | 0.6765 | NPC474207 |
Remote Similarity | 0.6765 | NPC475873 |
Remote Similarity | 0.6765 | NPC475945 |
Remote Similarity | 0.6762 | NPC101018 |
Remote Similarity | 0.6742 | NPC84185 |
Remote Similarity | 0.6742 | NPC66677 |
Remote Similarity | 0.6742 | NPC471890 |
Remote Similarity | 0.6739 | NPC90446 |
Remote Similarity | 0.6737 | NPC472676 |
Remote Similarity | 0.6737 | NPC205548 |
Remote Similarity | 0.6737 | NPC97032 |
Remote Similarity | 0.6737 | NPC123912 |
Remote Similarity | 0.6737 | NPC472688 |
Remote Similarity | 0.6733 | NPC471401 |
Remote Similarity | 0.6733 | NPC304738 |
Remote Similarity | 0.6733 | NPC472753 |
Remote Similarity | 0.6733 | NPC195192 |
Remote Similarity | 0.6731 | NPC58370 |
Remote Similarity | 0.6731 | NPC43285 |
Remote Similarity | 0.6706 | NPC144627 |
Remote Similarity | 0.6703 | NPC133844 |
Remote Similarity | 0.6702 | NPC471738 |
Remote Similarity | 0.6702 | NPC179659 |
Remote Similarity | 0.6702 | NPC272039 |
Remote Similarity | 0.6702 | NPC220930 |
Remote Similarity | 0.6702 | NPC472007 |
Remote Similarity | 0.6701 | NPC125180 |
Remote Similarity | 0.6701 | NPC61275 |
Remote Similarity | 0.6699 | NPC13385 |
Remote Similarity | 0.6699 | NPC474741 |
Remote Similarity | 0.6698 | NPC99760 |
Remote Similarity | 0.6667 | NPC15838 |
Remote Similarity | 0.6667 | NPC474011 |
Remote Similarity | 0.6667 | NPC164218 |
Remote Similarity | 0.6667 | NPC113393 |
Remote Similarity | 0.6667 | NPC470947 |
Remote Similarity | 0.6667 | NPC71220 |
Remote Similarity | 0.6667 | NPC77501 |
Remote Similarity | 0.6667 | NPC272411 |
Remote Similarity | 0.6667 | NPC137286 |
Remote Similarity | 0.6667 | NPC474853 |
Remote Similarity | 0.6667 | NPC25639 |
Remote Similarity | 0.6667 | NPC472754 |
Remote Similarity | 0.6667 | NPC477711 |
Remote Similarity | 0.6667 | NPC470945 |
Remote Similarity | 0.6667 | NPC80781 |
Remote Similarity | 0.6667 | NPC132629 |
Remote Similarity | 0.6667 | NPC168883 |
Remote Similarity | 0.6667 | NPC470946 |
Remote Similarity | 0.6667 | NPC244166 |
Remote Similarity | 0.6667 | NPC179006 |
Remote Similarity | 0.6667 | NPC149371 |
Remote Similarity | 0.6667 | NPC316228 |
Remote Similarity | 0.6667 | NPC184065 |
Remote Similarity | 0.6667 | NPC474747 |
Remote Similarity | 0.6635 | NPC292588 |
Remote Similarity | 0.6632 | NPC307298 |
Remote Similarity | 0.6632 | NPC53158 |
Remote Similarity | 0.6632 | NPC477710 |
Remote Similarity | 0.6632 | NPC469653 |
Remote Similarity | 0.6632 | NPC469628 |
Remote Similarity | 0.6632 | NPC471047 |
Remote Similarity | 0.6632 | NPC469631 |
Remote Similarity | 0.6632 | NPC475906 |
Remote Similarity | 0.663 | NPC110150 |
Remote Similarity | 0.663 | NPC66764 |
Remote Similarity | 0.6629 | NPC476808 |
Remote Similarity | 0.6629 | NPC315765 |
Remote Similarity | 0.6629 | NPC192006 |
Remote Similarity | 0.6629 | NPC19443 |
Remote Similarity | 0.6604 | NPC470257 |
Remote Similarity | 0.6604 | NPC471400 |
Remote Similarity | 0.6604 | NPC300026 |
Remote Similarity | 0.6602 | NPC111323 |
Molecular Weight   | 365.23 |
ALogP   | 0.2491 |
MLogP   | 3.22 |
XLogP   | 5.378 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 18 |
TPSA   | 94.5 |
RO5 Violation   | 1 |