Drug ID:   | NPD7285 |
Drug Name:   | |
Molecular Formula:   | C29H38O4 |
Canonical SMILES:   | O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)O)C)C)C(=C1O)C |
Standard InCHI:   | InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 |
Standard InCHIKey:   | KQJSQWZMSAGSHN-JJWQIEBTSA-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 | 1.0 | NPC112454 |
High Similarity | 0.9765 | NPC470036 |
High Similarity | 0.9765 | NPC174167 |
High Similarity | 0.9651 | NPC263780 |
High Similarity | 0.9432 | NPC777 |
High Similarity | 0.9302 | NPC68148 |
High Similarity | 0.9302 | NPC65615 |
High Similarity | 0.9048 | NPC53733 |
High Similarity | 0.9048 | NPC105803 |
High Similarity | 0.9036 | NPC475863 |
High Similarity | 0.9 | NPC147232 |
High Similarity | 0.8989 | NPC211230 |
High Similarity | 0.8941 | NPC96095 |
High Similarity | 0.8916 | NPC287063 |
High Similarity | 0.8889 | NPC474882 |
High Similarity | 0.8837 | NPC474680 |
High Similarity | 0.8837 | NPC474537 |
High Similarity | 0.8824 | NPC70834 |
High Similarity | 0.881 | NPC471898 |
High Similarity | 0.881 | NPC470034 |
High Similarity | 0.8795 | NPC192329 |
High Similarity | 0.8706 | NPC251779 |
High Similarity | 0.8706 | NPC69101 |
High Similarity | 0.869 | NPC18955 |
High Similarity | 0.8681 | NPC474328 |
High Similarity | 0.8646 | NPC213366 |
High Similarity | 0.8605 | NPC309309 |
High Similarity | 0.8605 | NPC291999 |
High Similarity | 0.8588 | NPC225515 |
High Similarity | 0.8588 | NPC263272 |
High Similarity | 0.8588 | NPC267691 |
High Similarity | 0.8588 | NPC274050 |
High Similarity | 0.8588 | NPC162632 |
High Similarity | 0.8588 | NPC142244 |
High Similarity | 0.8588 | NPC55869 |
High Similarity | 0.8588 | NPC278459 |
High Similarity | 0.8571 | NPC199595 |
High Similarity | 0.8556 | NPC252737 |
High Similarity | 0.8506 | NPC53385 |
Intermediate Similarity | 0.8478 | NPC23170 |
Intermediate Similarity | 0.8471 | NPC37038 |
Intermediate Similarity | 0.8471 | NPC108955 |
Intermediate Similarity | 0.8452 | NPC260385 |
Intermediate Similarity | 0.8452 | NPC110094 |
Intermediate Similarity | 0.8452 | NPC280654 |
Intermediate Similarity | 0.8452 | NPC30321 |
Intermediate Similarity | 0.8444 | NPC477973 |
Intermediate Similarity | 0.8434 | NPC92080 |
Intermediate Similarity | 0.8409 | NPC33881 |
Intermediate Similarity | 0.8409 | NPC469993 |
Intermediate Similarity | 0.8353 | NPC27817 |
Intermediate Similarity | 0.8353 | NPC231431 |
Intermediate Similarity | 0.8353 | NPC16394 |
Intermediate Similarity | 0.8352 | NPC46441 |
Intermediate Similarity | 0.8333 | NPC1753 |
Intermediate Similarity | 0.8333 | NPC471899 |
Intermediate Similarity | 0.8333 | NPC474511 |
Intermediate Similarity | 0.8333 | NPC471897 |
Intermediate Similarity | 0.8333 | NPC165711 |
Intermediate Similarity | 0.8333 | NPC474474 |
Intermediate Similarity | 0.8333 | NPC107039 |
Intermediate Similarity | 0.8315 | NPC56588 |
Intermediate Similarity | 0.828 | NPC80365 |
Intermediate Similarity | 0.828 | NPC160413 |
Intermediate Similarity | 0.8261 | NPC474525 |
Intermediate Similarity | 0.8261 | NPC301244 |
Intermediate Similarity | 0.8261 | NPC4036 |
Intermediate Similarity | 0.8261 | NPC233455 |
Intermediate Similarity | 0.8261 | NPC145067 |
Intermediate Similarity | 0.8261 | NPC158030 |
Intermediate Similarity | 0.8261 | NPC65120 |
Intermediate Similarity | 0.8256 | NPC477057 |
Intermediate Similarity | 0.8256 | NPC104545 |
Intermediate Similarity | 0.8242 | NPC474700 |
Intermediate Similarity | 0.8235 | NPC189485 |
Intermediate Similarity | 0.8235 | NPC74410 |
Intermediate Similarity | 0.8222 | NPC158141 |
Intermediate Similarity | 0.8222 | NPC71507 |
Intermediate Similarity | 0.8222 | NPC477228 |
Intermediate Similarity | 0.8222 | NPC173089 |
Intermediate Similarity | 0.8214 | NPC309399 |
Intermediate Similarity | 0.8214 | NPC112680 |
Intermediate Similarity | 0.8214 | NPC89294 |
Intermediate Similarity | 0.8214 | NPC180886 |
Intermediate Similarity | 0.8202 | NPC6185 |
Intermediate Similarity | 0.8202 | NPC263997 |
Intermediate Similarity | 0.8202 | NPC241512 |
Intermediate Similarity | 0.8202 | NPC132228 |
Intermediate Similarity | 0.8202 | NPC8518 |
Intermediate Similarity | 0.8182 | NPC69279 |
Intermediate Similarity | 0.8182 | NPC168188 |
Intermediate Similarity | 0.8182 | NPC102197 |
Intermediate Similarity | 0.8182 | NPC83569 |
Intermediate Similarity | 0.8182 | NPC470015 |
Intermediate Similarity | 0.8182 | NPC200752 |
Intermediate Similarity | 0.8172 | NPC295643 |
Intermediate Similarity | 0.8172 | NPC272075 |
Intermediate Similarity | 0.8172 | NPC214756 |
Intermediate Similarity | 0.8163 | NPC179208 |
Intermediate Similarity | 0.8161 | NPC121984 |
Intermediate Similarity | 0.8161 | NPC221647 |
Intermediate Similarity | 0.8132 | NPC72397 |
Intermediate Similarity | 0.8132 | NPC230387 |
Intermediate Similarity | 0.8105 | NPC9487 |
Intermediate Similarity | 0.8105 | NPC157113 |
Intermediate Similarity | 0.8105 | NPC62516 |
Intermediate Similarity | 0.8105 | NPC88847 |
Intermediate Similarity | 0.809 | NPC156981 |
Intermediate Similarity | 0.8085 | NPC74751 |
Intermediate Similarity | 0.8068 | NPC310989 |
Intermediate Similarity | 0.8068 | NPC103486 |
Intermediate Similarity | 0.8068 | NPC260956 |
Intermediate Similarity | 0.8068 | NPC320514 |
Intermediate Similarity | 0.8065 | NPC230064 |
Intermediate Similarity | 0.8065 | NPC38754 |
Intermediate Similarity | 0.8065 | NPC204341 |
Intermediate Similarity | 0.8046 | NPC267517 |
Intermediate Similarity | 0.8046 | NPC26139 |
Intermediate Similarity | 0.8046 | NPC2482 |
Intermediate Similarity | 0.8043 | NPC143232 |
Intermediate Similarity | 0.8043 | NPC474918 |
Intermediate Similarity | 0.8043 | NPC161751 |
Intermediate Similarity | 0.8043 | NPC474686 |
Intermediate Similarity | 0.8043 | NPC474972 |
Intermediate Similarity | 0.8043 | NPC198664 |
Intermediate Similarity | 0.8043 | NPC95246 |
Intermediate Similarity | 0.8043 | NPC281524 |
Intermediate Similarity | 0.8043 | NPC274330 |
Intermediate Similarity | 0.8023 | NPC476808 |
Intermediate Similarity | 0.8022 | NPC136948 |
Intermediate Similarity | 0.8021 | NPC21728 |
Intermediate Similarity | 0.8 | NPC69143 |
Intermediate Similarity | 0.8 | NPC110725 |
Intermediate Similarity | 0.8 | NPC29447 |
Intermediate Similarity | 0.8 | NPC148523 |
Intermediate Similarity | 0.8 | NPC292589 |
Intermediate Similarity | 0.8 | NPC139570 |
Intermediate Similarity | 0.8 | NPC311702 |
Intermediate Similarity | 0.8 | NPC295347 |
Intermediate Similarity | 0.8 | NPC94531 |
Intermediate Similarity | 0.8 | NPC123319 |
Intermediate Similarity | 0.7979 | NPC133579 |
Intermediate Similarity | 0.7979 | NPC474806 |
Intermediate Similarity | 0.7978 | NPC49019 |
Intermediate Similarity | 0.7976 | NPC301065 |
Intermediate Similarity | 0.7957 | NPC291028 |
Intermediate Similarity | 0.7957 | NPC111110 |
Intermediate Similarity | 0.7957 | NPC126369 |
Intermediate Similarity | 0.7957 | NPC470589 |
Intermediate Similarity | 0.7957 | NPC474728 |
Intermediate Similarity | 0.7957 | NPC198818 |
Intermediate Similarity | 0.7957 | NPC193750 |
Intermediate Similarity | 0.7955 | NPC477372 |
Intermediate Similarity | 0.7955 | NPC201912 |
Intermediate Similarity | 0.7955 | NPC38350 |
Intermediate Similarity | 0.7955 | NPC3915 |
Intermediate Similarity | 0.7955 | NPC147066 |
Intermediate Similarity | 0.7935 | NPC474512 |
Intermediate Similarity | 0.7935 | NPC473242 |
Intermediate Similarity | 0.7935 | NPC52169 |
Intermediate Similarity | 0.7935 | NPC290690 |
Intermediate Similarity | 0.7935 | NPC470629 |
Intermediate Similarity | 0.7935 | NPC182797 |
Intermediate Similarity | 0.7935 | NPC181225 |
Intermediate Similarity | 0.7935 | NPC17733 |
Intermediate Similarity | 0.7917 | NPC269492 |
Intermediate Similarity | 0.7917 | NPC98874 |
Intermediate Similarity | 0.7912 | NPC72638 |
Intermediate Similarity | 0.7912 | NPC229717 |
Intermediate Similarity | 0.7912 | NPC324063 |
Intermediate Similarity | 0.7907 | NPC472300 |
Intermediate Similarity | 0.7895 | NPC148964 |
Intermediate Similarity | 0.7889 | NPC171789 |
Intermediate Similarity | 0.7889 | NPC312660 |
Intermediate Similarity | 0.7889 | NPC180834 |
Intermediate Similarity | 0.7882 | NPC192540 |
Intermediate Similarity | 0.7882 | NPC279666 |
Intermediate Similarity | 0.7882 | NPC476844 |
Intermediate Similarity | 0.7882 | NPC175079 |
Intermediate Similarity | 0.7872 | NPC235704 |
Intermediate Similarity | 0.7872 | NPC470590 |
Intermediate Similarity | 0.7872 | NPC77099 |
Intermediate Similarity | 0.7872 | NPC6255 |
Intermediate Similarity | 0.7872 | NPC105189 |
Intermediate Similarity | 0.7872 | NPC187722 |
Intermediate Similarity | 0.7872 | NPC471588 |
Intermediate Similarity | 0.7872 | NPC285184 |
Intermediate Similarity | 0.7872 | NPC60755 |
Intermediate Similarity | 0.7865 | NPC238991 |
Intermediate Similarity | 0.7865 | NPC302661 |
Intermediate Similarity | 0.7849 | NPC64872 |
Intermediate Similarity | 0.7849 | NPC118011 |
Intermediate Similarity | 0.7849 | NPC470588 |
Intermediate Similarity | 0.7849 | NPC25906 |
Intermediate Similarity | 0.7849 | NPC127689 |
Intermediate Similarity | 0.7849 | NPC59263 |
Intermediate Similarity | 0.7849 | NPC290972 |
Intermediate Similarity | 0.7849 | NPC262043 |
Intermediate Similarity | 0.7849 | NPC61543 |
Intermediate Similarity | 0.7849 | NPC234346 |
Molecular Weight   | 450.28 |
ALogP   | 2.4831 |
MLogP   | 4.21 |
XLogP   | 7.98 |
HDA   | 4 |
HBD   | 2 |
Rotatable Bonds   | 9 |
TPSA   | 74.6 |
RO5 Violation   | 1 |