Drug ID:   | NPD6686 |
Drug Name:   | |
Molecular Formula:   | C26H40O8 |
Canonical SMILES:   | OC[C@H]1OC(OC[C@]2(C)CCC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O |
Standard InCHI:   | InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24?,25+,26+/m1/s1 |
Standard InCHIKey:   | YGCYRQKJYWQXHG-GQBKZCKISA-N |
Max Developmental Stage:   | Approved |
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 | NPC392 |
High Similarity | 1.0 | NPC219900 |
High Similarity | 1.0 | NPC177524 |
High Similarity | 0.9252 | NPC474483 |
High Similarity | 0.9 | NPC470312 |
High Similarity | 0.9 | NPC476127 |
High Similarity | 0.9 | NPC476150 |
High Similarity | 0.8922 | NPC121423 |
High Similarity | 0.8824 | NPC198992 |
High Similarity | 0.8807 | NPC471816 |
High Similarity | 0.8796 | NPC264153 |
High Similarity | 0.875 | NPC170084 |
High Similarity | 0.875 | NPC476204 |
High Similarity | 0.8692 | NPC83005 |
High Similarity | 0.8667 | NPC82251 |
High Similarity | 0.8667 | NPC239961 |
High Similarity | 0.8649 | NPC473828 |
High Similarity | 0.8649 | NPC473617 |
High Similarity | 0.8641 | NPC477717 |
High Similarity | 0.8627 | NPC70733 |
High Similarity | 0.8627 | NPC56071 |
High Similarity | 0.8624 | NPC474410 |
High Similarity | 0.8624 | NPC293658 |
High Similarity | 0.8614 | NPC143446 |
High Similarity | 0.8598 | NPC476759 |
High Similarity | 0.8596 | NPC27363 |
High Similarity | 0.8559 | NPC473968 |
High Similarity | 0.8544 | NPC477721 |
High Similarity | 0.8544 | NPC477716 |
High Similarity | 0.8529 | NPC475709 |
High Similarity | 0.8519 | NPC476766 |
High Similarity | 0.8515 | NPC108141 |
Intermediate Similarity | 0.8496 | NPC281840 |
Intermediate Similarity | 0.8496 | NPC48692 |
Intermediate Similarity | 0.8476 | NPC281378 |
Intermediate Similarity | 0.8455 | NPC473159 |
Intermediate Similarity | 0.8455 | NPC311592 |
Intermediate Similarity | 0.8455 | NPC75167 |
Intermediate Similarity | 0.8448 | NPC250556 |
Intermediate Similarity | 0.8448 | NPC469750 |
Intermediate Similarity | 0.8447 | NPC40182 |
Intermediate Similarity | 0.8447 | NPC198422 |
Intermediate Similarity | 0.8411 | NPC293512 |
Intermediate Similarity | 0.8407 | NPC475775 |
Intermediate Similarity | 0.8407 | NPC122971 |
Intermediate Similarity | 0.8407 | NPC476529 |
Intermediate Similarity | 0.84 | NPC477783 |
Intermediate Similarity | 0.8393 | NPC473405 |
Intermediate Similarity | 0.8381 | NPC223834 |
Intermediate Similarity | 0.8381 | NPC201191 |
Intermediate Similarity | 0.8378 | NPC472274 |
Intermediate Similarity | 0.8378 | NPC475163 |
Intermediate Similarity | 0.8378 | NPC181145 |
Intermediate Similarity | 0.8376 | NPC329784 |
Intermediate Similarity | 0.8376 | NPC471356 |
Intermediate Similarity | 0.8376 | NPC471357 |
Intermediate Similarity | 0.8376 | NPC146456 |
Intermediate Similarity | 0.8376 | NPC179412 |
Intermediate Similarity | 0.8376 | NPC117702 |
Intermediate Similarity | 0.8376 | NPC469757 |
Intermediate Similarity | 0.8376 | NPC240070 |
Intermediate Similarity | 0.8364 | NPC471967 |
Intermediate Similarity | 0.8362 | NPC318135 |
Intermediate Similarity | 0.835 | NPC309503 |
Intermediate Similarity | 0.835 | NPC125551 |
Intermediate Similarity | 0.835 | NPC477719 |
Intermediate Similarity | 0.835 | NPC91197 |
Intermediate Similarity | 0.835 | NPC477718 |
Intermediate Similarity | 0.835 | NPC239547 |
Intermediate Similarity | 0.835 | NPC96597 |
Intermediate Similarity | 0.835 | NPC155319 |
Intermediate Similarity | 0.835 | NPC278506 |
Intermediate Similarity | 0.8349 | NPC127153 |
Intermediate Similarity | 0.8349 | NPC235014 |
Intermediate Similarity | 0.8333 | NPC295389 |
Intermediate Similarity | 0.8333 | NPC109607 |
Intermediate Similarity | 0.8333 | NPC107338 |
Intermediate Similarity | 0.8333 | NPC473288 |
Intermediate Similarity | 0.8333 | NPC476765 |
Intermediate Similarity | 0.8319 | NPC471548 |
Intermediate Similarity | 0.8319 | NPC234522 |
Intermediate Similarity | 0.8318 | NPC85670 |
Intermediate Similarity | 0.8318 | NPC476762 |
Intermediate Similarity | 0.8318 | NPC476761 |
Intermediate Similarity | 0.8318 | NPC476760 |
Intermediate Similarity | 0.8318 | NPC218158 |
Intermediate Similarity | 0.8317 | NPC474835 |
Intermediate Similarity | 0.8305 | NPC311534 |
Intermediate Similarity | 0.8305 | NPC220838 |
Intermediate Similarity | 0.8305 | NPC45606 |
Intermediate Similarity | 0.8304 | NPC207637 |
Intermediate Similarity | 0.8304 | NPC193382 |
Intermediate Similarity | 0.8304 | NPC199428 |
Intermediate Similarity | 0.8304 | NPC99620 |
Intermediate Similarity | 0.8304 | NPC5311 |
Intermediate Similarity | 0.8304 | NPC310341 |
Intermediate Similarity | 0.83 | NPC477782 |
Intermediate Similarity | 0.8291 | NPC297950 |
Intermediate Similarity | 0.8288 | NPC157441 |
Intermediate Similarity | 0.8286 | NPC280991 |
Intermediate Similarity | 0.8286 | NPC11974 |
Intermediate Similarity | 0.8286 | NPC154127 |
Intermediate Similarity | 0.8273 | NPC263827 |
Intermediate Similarity | 0.8273 | NPC250481 |
Intermediate Similarity | 0.8273 | NPC285410 |
Intermediate Similarity | 0.8269 | NPC472015 |
Intermediate Similarity | 0.8261 | NPC202051 |
Intermediate Similarity | 0.8257 | NPC246205 |
Intermediate Similarity | 0.8257 | NPC137917 |
Intermediate Similarity | 0.8257 | NPC237503 |
Intermediate Similarity | 0.8257 | NPC306746 |
Intermediate Similarity | 0.8257 | NPC204407 |
Intermediate Similarity | 0.8257 | NPC206618 |
Intermediate Similarity | 0.8257 | NPC167383 |
Intermediate Similarity | 0.8257 | NPC57362 |
Intermediate Similarity | 0.8252 | NPC54731 |
Intermediate Similarity | 0.8252 | NPC234993 |
Intermediate Similarity | 0.8252 | NPC134072 |
Intermediate Similarity | 0.8246 | NPC477071 |
Intermediate Similarity | 0.8246 | NPC470914 |
Intermediate Similarity | 0.8241 | NPC187435 |
Intermediate Similarity | 0.8241 | NPC67321 |
Intermediate Similarity | 0.8235 | NPC469754 |
Intermediate Similarity | 0.8235 | NPC471352 |
Intermediate Similarity | 0.8235 | NPC469751 |
Intermediate Similarity | 0.8235 | NPC10823 |
Intermediate Similarity | 0.8235 | NPC284406 |
Intermediate Similarity | 0.8235 | NPC469752 |
Intermediate Similarity | 0.8235 | NPC2003 |
Intermediate Similarity | 0.8235 | NPC89514 |
Intermediate Similarity | 0.8235 | NPC471358 |
Intermediate Similarity | 0.8235 | NPC6108 |
Intermediate Similarity | 0.8235 | NPC125077 |
Intermediate Similarity | 0.8235 | NPC471361 |
Intermediate Similarity | 0.8235 | NPC471360 |
Intermediate Similarity | 0.8235 | NPC251866 |
Intermediate Similarity | 0.8235 | NPC70542 |
Intermediate Similarity | 0.8235 | NPC25701 |
Intermediate Similarity | 0.8235 | NPC471359 |
Intermediate Similarity | 0.8235 | NPC477722 |
Intermediate Similarity | 0.8235 | NPC140092 |
Intermediate Similarity | 0.8235 | NPC471407 |
Intermediate Similarity | 0.8235 | NPC219085 |
Intermediate Similarity | 0.8235 | NPC86159 |
Intermediate Similarity | 0.8235 | NPC188234 |
Intermediate Similarity | 0.8235 | NPC476966 |
Intermediate Similarity | 0.8235 | NPC17896 |
Intermediate Similarity | 0.8235 | NPC232785 |
Intermediate Similarity | 0.8235 | NPC197707 |
Intermediate Similarity | 0.8235 | NPC9499 |
Intermediate Similarity | 0.8235 | NPC469755 |
Intermediate Similarity | 0.8235 | NPC180079 |
Intermediate Similarity | 0.8235 | NPC469753 |
Intermediate Similarity | 0.8235 | NPC276838 |
Intermediate Similarity | 0.8235 | NPC329986 |
Intermediate Similarity | 0.823 | NPC471351 |
Intermediate Similarity | 0.823 | NPC158344 |
Intermediate Similarity | 0.823 | NPC309034 |
Intermediate Similarity | 0.823 | NPC157376 |
Intermediate Similarity | 0.823 | NPC50305 |
Intermediate Similarity | 0.823 | NPC99728 |
Intermediate Similarity | 0.823 | NPC471355 |
Intermediate Similarity | 0.823 | NPC77319 |
Intermediate Similarity | 0.823 | NPC152615 |
Intermediate Similarity | 0.823 | NPC203862 |
Intermediate Similarity | 0.823 | NPC87250 |
Intermediate Similarity | 0.823 | NPC244402 |
Intermediate Similarity | 0.823 | NPC27507 |
Intermediate Similarity | 0.823 | NPC34390 |
Intermediate Similarity | 0.823 | NPC473852 |
Intermediate Similarity | 0.823 | NPC84987 |
Intermediate Similarity | 0.823 | NPC93883 |
Intermediate Similarity | 0.823 | NPC474418 |
Intermediate Similarity | 0.823 | NPC471354 |
Intermediate Similarity | 0.823 | NPC142066 |
Intermediate Similarity | 0.823 | NPC243196 |
Intermediate Similarity | 0.823 | NPC196429 |
Intermediate Similarity | 0.823 | NPC471353 |
Intermediate Similarity | 0.8224 | NPC476764 |
Intermediate Similarity | 0.8224 | NPC476763 |
Intermediate Similarity | 0.822 | NPC470516 |
Intermediate Similarity | 0.8214 | NPC84949 |
Intermediate Similarity | 0.8214 | NPC31354 |
Intermediate Similarity | 0.8214 | NPC165439 |
Intermediate Similarity | 0.8214 | NPC74727 |
Intermediate Similarity | 0.8214 | NPC69576 |
Intermediate Similarity | 0.8214 | NPC471633 |
Intermediate Similarity | 0.8208 | NPC94919 |
Intermediate Similarity | 0.8208 | NPC134077 |
Intermediate Similarity | 0.8208 | NPC476769 |
Intermediate Similarity | 0.8205 | NPC469379 |
Intermediate Similarity | 0.8205 | NPC86346 |
Intermediate Similarity | 0.8205 | NPC75856 |
Intermediate Similarity | 0.82 | NPC174342 |
Intermediate Similarity | 0.82 | NPC251528 |
Intermediate Similarity | 0.8198 | NPC174836 |
Intermediate Similarity | 0.8198 | NPC470063 |
Intermediate Similarity | 0.8198 | NPC194951 |
Intermediate Similarity | 0.8198 | NPC12046 |
Intermediate Similarity | 0.819 | NPC476767 |
TTD   | DNAP001620 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | 45358137 |
ChEBI   | |
CAS Number   |
Molecular Weight   | 480.27 |
ALogP   | -0.7356 |
MLogP   | 3.44 |
XLogP   | 3.792 |
HDA   | 8 |
HBD   | 4 |
Rotatable Bonds   | 13 |
TPSA   | 125.68 |
RO5 Violation   | 0 |