Drug ID:   | NPD8137 |
Drug Name:   | |
Molecular Formula:   | C38H67NO10 |
Canonical SMILES:   | CCN([C@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@](C2)(C)OC)[C@@H](C)C(=O)O[C@@H]([C@@H]([C@@H]([C@H](C2=C(C[C@@]1(C)O2)C)C)O)C)CC)C |
Standard InCHI:   | InChI=1S/C38H67NO10/c1-14-28-23(6)30(40)24(7)32-20(3)17-38(11,49-32)34(48-36-31(41)27(39(12)15-2)16-21(4)45-36)25(8)33(26(9)35(42)46-28)47-29-19-37(10,43-13)18-22(5)44-29/h21-31,33-34,36,40-41H,14-19H2,1-13H3/t21-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31-,33+,34-,36+,37+,38-/m1/s1 |
Standard InCHIKey:   | IWTSXJNGTTXMFK-KTQUSEMZSA-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 | 0.844 | NPC227622 |
Intermediate Similarity | 0.8417 | NPC314451 |
Intermediate Similarity | 0.8417 | NPC313342 |
Intermediate Similarity | 0.8417 | NPC314512 |
Intermediate Similarity | 0.8417 | NPC313333 |
Intermediate Similarity | 0.8333 | NPC314629 |
Intermediate Similarity | 0.8291 | NPC6531 |
Intermediate Similarity | 0.8279 | NPC314282 |
Intermediate Similarity | 0.8261 | NPC261750 |
Intermediate Similarity | 0.8261 | NPC1111 |
Intermediate Similarity | 0.8205 | NPC30196 |
Intermediate Similarity | 0.8145 | NPC316205 |
Intermediate Similarity | 0.8145 | NPC315387 |
Intermediate Similarity | 0.8142 | NPC137453 |
Intermediate Similarity | 0.8103 | NPC60432 |
Intermediate Similarity | 0.8016 | NPC316401 |
Intermediate Similarity | 0.7886 | NPC318445 |
Intermediate Similarity | 0.7886 | NPC316133 |
Intermediate Similarity | 0.7705 | NPC314268 |
Intermediate Similarity | 0.7705 | NPC313802 |
Intermediate Similarity | 0.7705 | NPC477515 |
Intermediate Similarity | 0.7705 | NPC67917 |
Intermediate Similarity | 0.746 | NPC315783 |
Intermediate Similarity | 0.7348 | NPC120420 |
Intermediate Similarity | 0.7293 | NPC99864 |
Intermediate Similarity | 0.7179 | NPC313569 |
Intermediate Similarity | 0.7165 | NPC23963 |
Intermediate Similarity | 0.709 | NPC477072 |
Intermediate Similarity | 0.7018 | NPC472198 |
Intermediate Similarity | 0.7009 | NPC469870 |
Intermediate Similarity | 0.7009 | NPC469871 |
Remote Similarity | 0.6991 | NPC472199 |
Remote Similarity | 0.697 | NPC471086 |
Remote Similarity | 0.6967 | NPC315836 |
Remote Similarity | 0.6967 | NPC313668 |
Remote Similarity | 0.6929 | NPC201889 |
Remote Similarity | 0.6929 | NPC106791 |
Remote Similarity | 0.6912 | NPC75318 |
Remote Similarity | 0.687 | NPC477985 |
Remote Similarity | 0.687 | NPC471087 |
Remote Similarity | 0.687 | NPC326386 |
Remote Similarity | 0.6864 | NPC473146 |
Remote Similarity | 0.6861 | NPC145899 |
Remote Similarity | 0.685 | NPC65045 |
Remote Similarity | 0.6842 | NPC472197 |
Remote Similarity | 0.6838 | NPC76999 |
Remote Similarity | 0.6829 | NPC118225 |
Remote Similarity | 0.6809 | NPC475584 |
Remote Similarity | 0.6809 | NPC475152 |
Remote Similarity | 0.6809 | NPC475394 |
Remote Similarity | 0.6803 | NPC176773 |
Remote Similarity | 0.6797 | NPC475309 |
Remote Similarity | 0.6786 | NPC210729 |
Remote Similarity | 0.6786 | NPC82931 |
Remote Similarity | 0.6786 | NPC172365 |
Remote Similarity | 0.6786 | NPC314364 |
Remote Similarity | 0.6783 | NPC320089 |
Remote Similarity | 0.6777 | NPC231271 |
Remote Similarity | 0.6777 | NPC470519 |
Remote Similarity | 0.6777 | NPC469869 |
Remote Similarity | 0.6774 | NPC127153 |
Remote Similarity | 0.6772 | NPC189126 |
Remote Similarity | 0.6765 | NPC73829 |
Remote Similarity | 0.6765 | NPC119794 |
Remote Similarity | 0.6763 | NPC200788 |
Remote Similarity | 0.6763 | NPC243680 |
Remote Similarity | 0.6761 | NPC475892 |
Remote Similarity | 0.6748 | NPC110701 |
Remote Similarity | 0.6748 | NPC473807 |
Remote Similarity | 0.6724 | NPC71589 |
Remote Similarity | 0.6721 | NPC127235 |
Remote Similarity | 0.6721 | NPC476738 |
Remote Similarity | 0.6721 | NPC476740 |
Remote Similarity | 0.672 | NPC477073 |
Remote Similarity | 0.6714 | NPC265908 |
Remote Similarity | 0.6694 | NPC309398 |
Remote Similarity | 0.6694 | NPC477069 |
Remote Similarity | 0.6694 | NPC37240 |
Remote Similarity | 0.6694 | NPC477070 |
Remote Similarity | 0.6692 | NPC474371 |
Remote Similarity | 0.6691 | NPC475472 |
Remote Similarity | 0.6691 | NPC139585 |
Remote Similarity | 0.669 | NPC803 |
Remote Similarity | 0.6667 | NPC323168 |
Remote Similarity | 0.6667 | NPC474285 |
Remote Similarity | 0.6667 | NPC174836 |
Remote Similarity | 0.6667 | NPC13710 |
Remote Similarity | 0.6667 | NPC197813 |
Remote Similarity | 0.6667 | NPC477990 |
Remote Similarity | 0.6667 | NPC3488 |
Remote Similarity | 0.6667 | NPC287539 |
Remote Similarity | 0.6667 | NPC148270 |
Remote Similarity | 0.6667 | NPC280941 |
Remote Similarity | 0.6667 | NPC80338 |
Remote Similarity | 0.6667 | NPC254538 |
Remote Similarity | 0.6667 | NPC293550 |
Remote Similarity | 0.6667 | NPC111162 |
Remote Similarity | 0.6667 | NPC476611 |
Remote Similarity | 0.6667 | NPC477989 |
Remote Similarity | 0.6667 | NPC235772 |
Remote Similarity | 0.6641 | NPC412 |
Remote Similarity | 0.6641 | NPC469812 |
Remote Similarity | 0.6641 | NPC470000 |
Remote Similarity | 0.6641 | NPC470829 |
Remote Similarity | 0.6641 | NPC170880 |
Remote Similarity | 0.6641 | NPC194310 |
Remote Similarity | 0.6641 | NPC169727 |
Remote Similarity | 0.6641 | NPC473228 |
Remote Similarity | 0.6641 | NPC75417 |
Remote Similarity | 0.6641 | NPC258789 |
Remote Similarity | 0.6641 | NPC183353 |
Remote Similarity | 0.6641 | NPC47567 |
Remote Similarity | 0.6641 | NPC241310 |
Remote Similarity | 0.6641 | NPC131841 |
Remote Similarity | 0.6641 | NPC278163 |
Remote Similarity | 0.6641 | NPC187950 |
Remote Similarity | 0.6641 | NPC475383 |
Remote Similarity | 0.6641 | NPC258815 |
Remote Similarity | 0.6641 | NPC156379 |
Remote Similarity | 0.664 | NPC83005 |
Remote Similarity | 0.6638 | NPC478037 |
Remote Similarity | 0.6638 | NPC478036 |
Remote Similarity | 0.6617 | NPC469494 |
Remote Similarity | 0.6615 | NPC241050 |
Remote Similarity | 0.6615 | NPC258592 |
Remote Similarity | 0.6615 | NPC178548 |
Remote Similarity | 0.6614 | NPC469597 |
Remote Similarity | 0.6614 | NPC477074 |
Remote Similarity | 0.6614 | NPC75167 |
Remote Similarity | 0.6614 | NPC311592 |
Remote Similarity | 0.6614 | NPC130124 |
Remote Similarity | 0.6614 | NPC193471 |
Remote Similarity | 0.6613 | NPC475150 |
Remote Similarity | 0.6612 | NPC4899 |
Remote Similarity | 0.6612 | NPC13171 |
Remote Similarity | 0.6612 | NPC195510 |
Remote Similarity | 0.6612 | NPC177013 |
Remote Similarity | 0.6612 | NPC35185 |
Remote Similarity | 0.6612 | NPC477198 |
Remote Similarity | 0.6612 | NPC474730 |
Remote Similarity | 0.661 | NPC161293 |
Remote Similarity | 0.661 | NPC143446 |
Remote Similarity | 0.6593 | NPC173173 |
Remote Similarity | 0.6589 | NPC475642 |
Remote Similarity | 0.6587 | NPC30911 |
Remote Similarity | 0.6587 | NPC316984 |
Remote Similarity | 0.6585 | NPC170432 |
Remote Similarity | 0.6585 | NPC210178 |
Remote Similarity | 0.6585 | NPC475918 |
Remote Similarity | 0.6585 | NPC478038 |
Remote Similarity | 0.6581 | NPC470283 |
Remote Similarity | 0.6577 | NPC470313 |
Remote Similarity | 0.6577 | NPC156089 |
Remote Similarity | 0.6577 | NPC473500 |
Remote Similarity | 0.6577 | NPC38295 |
Remote Similarity | 0.6567 | NPC87662 |
Remote Similarity | 0.6562 | NPC116024 |
Remote Similarity | 0.6562 | NPC181145 |
Remote Similarity | 0.6562 | NPC473882 |
Remote Similarity | 0.656 | NPC218853 |
Remote Similarity | 0.656 | NPC473578 |
Remote Similarity | 0.6557 | NPC475367 |
Remote Similarity | 0.6557 | NPC475928 |
Remote Similarity | 0.6557 | NPC473816 |
Remote Similarity | 0.6557 | NPC474581 |
Remote Similarity | 0.6555 | NPC476612 |
Remote Similarity | 0.6555 | NPC476613 |
Remote Similarity | 0.6552 | NPC470379 |
Remote Similarity | 0.6552 | NPC470373 |
Remote Similarity | 0.6549 | NPC470657 |
Remote Similarity | 0.6538 | NPC200412 |
Remote Similarity | 0.6538 | NPC276758 |
Remote Similarity | 0.6538 | NPC156336 |
Remote Similarity | 0.6538 | NPC120599 |
Remote Similarity | 0.6538 | NPC18233 |
Remote Similarity | 0.6538 | NPC235625 |
Remote Similarity | 0.6535 | NPC1046 |
Remote Similarity | 0.6535 | NPC80843 |
Remote Similarity | 0.6535 | NPC233003 |
Remote Similarity | 0.6535 | NPC43648 |
Remote Similarity | 0.6532 | NPC293512 |
Remote Similarity | 0.6522 | NPC314361 |
Remote Similarity | 0.6519 | NPC476951 |
Remote Similarity | 0.6515 | NPC170084 |
Remote Similarity | 0.6515 | NPC476204 |
Remote Similarity | 0.6515 | NPC475182 |
Remote Similarity | 0.6508 | NPC90630 |
Remote Similarity | 0.6508 | NPC475243 |
Remote Similarity | 0.6508 | NPC250956 |
Remote Similarity | 0.6508 | NPC193741 |
Remote Similarity | 0.6508 | NPC472508 |
Remote Similarity | 0.6504 | NPC64168 |
Remote Similarity | 0.65 | NPC255592 |
Remote Similarity | 0.65 | NPC308567 |
Remote Similarity | 0.65 | NPC261377 |
Remote Similarity | 0.65 | NPC70733 |
Remote Similarity | 0.65 | NPC83895 |
Remote Similarity | 0.65 | NPC187761 |
Remote Similarity | 0.65 | NPC56071 |
Remote Similarity | 0.6496 | NPC471483 |
Molecular Weight   | 697.48 |
ALogP   | -0.1663 |
MLogP   | 4.43 |
XLogP   | 3.962 |
HDA   | 11 |
HBD   | 2 |
Rotatable Bonds   | 23 |
TPSA   | 125.38 |
RO5 Violation   | 1 |