Drug ID:   | NPD8285 |
Drug Name:   | AN-1006 |
Molecular Formula:   | C41H47NO11 |
Canonical SMILES:   | CCCC(=O)Oc1c(ccc2c1C(=O)c1c(C2=O)cc(c2c1oc(cc2=O)C1(C)OC1C1OC1C)C)C1OC(C)C(C(C1)(C)N(C)C)OC(=O)CCC |
Standard InCHI:   | InChI=1S/C41H47NO11/c1-10-12-28(44)51-36-22(26-18-40(6,42(8)9)38(21(5)48-26)52-29(45)13-11-2)14-15-23-31(36)34(47)32-24(33(23)46)16-19(3)30-25(43)17-27(50-37(30)32)41(7)39(53-41)35-20(4)49-35/h14-17,20-21,26,35,38-39H,10-13,18H2,1-9H3 |
Standard InCHIKey:   | JBIOZJJHEWKRHG-UHFFFAOYSA-N |
Max Developmental Stage:   | Discontinued |
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 | 0.8995 | NPC314596 |
High Similarity | 0.8942 | NPC314946 |
High Similarity | 0.873 | NPC316164 |
Intermediate Similarity | 0.825 | NPC315253 |
Intermediate Similarity | 0.7908 | NPC83019 |
Intermediate Similarity | 0.7868 | NPC42286 |
Intermediate Similarity | 0.7857 | NPC204580 |
Intermediate Similarity | 0.785 | NPC314941 |
Intermediate Similarity | 0.7739 | NPC313274 |
Intermediate Similarity | 0.7734 | NPC315889 |
Intermediate Similarity | 0.7732 | NPC469437 |
Intermediate Similarity | 0.772 | NPC208069 |
Intermediate Similarity | 0.7713 | NPC227683 |
Intermediate Similarity | 0.7656 | NPC313582 |
Intermediate Similarity | 0.7583 | NPC170101 |
Intermediate Similarity | 0.756 | NPC478048 |
Intermediate Similarity | 0.7552 | NPC309692 |
Intermediate Similarity | 0.755 | NPC316412 |
Intermediate Similarity | 0.755 | NPC315351 |
Intermediate Similarity | 0.7538 | NPC477860 |
Intermediate Similarity | 0.7538 | NPC475161 |
Intermediate Similarity | 0.7527 | NPC474660 |
Intermediate Similarity | 0.7527 | NPC473466 |
Intermediate Similarity | 0.7526 | NPC76647 |
Intermediate Similarity | 0.7524 | NPC314914 |
Intermediate Similarity | 0.7524 | NPC328856 |
Intermediate Similarity | 0.7524 | NPC478046 |
Intermediate Similarity | 0.7524 | NPC478047 |
Intermediate Similarity | 0.7524 | NPC321226 |
Intermediate Similarity | 0.7524 | NPC180210 |
Intermediate Similarity | 0.7513 | NPC178281 |
Intermediate Similarity | 0.7513 | NPC186800 |
Intermediate Similarity | 0.75 | NPC329790 |
Intermediate Similarity | 0.75 | NPC108767 |
Intermediate Similarity | 0.7488 | NPC316368 |
Intermediate Similarity | 0.7488 | NPC284236 |
Intermediate Similarity | 0.7487 | NPC477164 |
Intermediate Similarity | 0.7475 | NPC109403 |
Intermediate Similarity | 0.7475 | NPC261012 |
Intermediate Similarity | 0.7475 | NPC314738 |
Intermediate Similarity | 0.7474 | NPC289876 |
Intermediate Similarity | 0.7473 | NPC164299 |
Intermediate Similarity | 0.7461 | NPC85368 |
Intermediate Similarity | 0.7461 | NPC472054 |
Intermediate Similarity | 0.7461 | NPC203751 |
Intermediate Similarity | 0.7448 | NPC313304 |
Intermediate Similarity | 0.7447 | NPC472261 |
Intermediate Similarity | 0.7443 | NPC316292 |
Intermediate Similarity | 0.7436 | NPC207467 |
Intermediate Similarity | 0.7436 | NPC476210 |
Intermediate Similarity | 0.7436 | NPC476199 |
Intermediate Similarity | 0.7435 | NPC302392 |
Intermediate Similarity | 0.7423 | NPC470667 |
Intermediate Similarity | 0.7423 | NPC70862 |
Intermediate Similarity | 0.7423 | NPC68381 |
Intermediate Similarity | 0.7421 | NPC475369 |
Intermediate Similarity | 0.7419 | NPC478027 |
Intermediate Similarity | 0.7418 | NPC474107 |
Intermediate Similarity | 0.7409 | NPC473113 |
Intermediate Similarity | 0.7409 | NPC183441 |
Intermediate Similarity | 0.7407 | NPC101116 |
Intermediate Similarity | 0.7407 | NPC278329 |
Intermediate Similarity | 0.7407 | NPC212099 |
Intermediate Similarity | 0.7407 | NPC146837 |
Intermediate Similarity | 0.7403 | NPC471346 |
Intermediate Similarity | 0.74 | NPC314672 |
Intermediate Similarity | 0.7398 | NPC58538 |
Intermediate Similarity | 0.7396 | NPC102810 |
Intermediate Similarity | 0.7385 | NPC102053 |
Intermediate Similarity | 0.7385 | NPC475246 |
Intermediate Similarity | 0.7385 | NPC46958 |
Intermediate Similarity | 0.738 | NPC263483 |
Intermediate Similarity | 0.7371 | NPC65118 |
Intermediate Similarity | 0.7368 | NPC17432 |
Intermediate Similarity | 0.736 | NPC197357 |
Intermediate Similarity | 0.736 | NPC85316 |
Intermediate Similarity | 0.7358 | NPC476196 |
Intermediate Similarity | 0.7354 | NPC476197 |
Intermediate Similarity | 0.7344 | NPC63470 |
Intermediate Similarity | 0.7344 | NPC225419 |
Intermediate Similarity | 0.7339 | NPC315914 |
Intermediate Similarity | 0.7337 | NPC241847 |
Intermediate Similarity | 0.7337 | NPC87583 |
Intermediate Similarity | 0.7333 | NPC3718 |
Intermediate Similarity | 0.7333 | NPC474345 |
Intermediate Similarity | 0.7333 | NPC294149 |
Intermediate Similarity | 0.733 | NPC473766 |
Intermediate Similarity | 0.733 | NPC473753 |
Intermediate Similarity | 0.7323 | NPC313452 |
Intermediate Similarity | 0.732 | NPC30432 |
Intermediate Similarity | 0.732 | NPC111536 |
Intermediate Similarity | 0.732 | NPC5029 |
Intermediate Similarity | 0.732 | NPC477836 |
Intermediate Similarity | 0.732 | NPC76128 |
Intermediate Similarity | 0.732 | NPC271385 |
Intermediate Similarity | 0.7317 | NPC131405 |
Intermediate Similarity | 0.7316 | NPC475144 |
Intermediate Similarity | 0.7315 | NPC252156 |
Intermediate Similarity | 0.7312 | NPC474622 |
Intermediate Similarity | 0.7312 | NPC474621 |
Intermediate Similarity | 0.731 | NPC299149 |
Intermediate Similarity | 0.731 | NPC114257 |
Intermediate Similarity | 0.731 | NPC153578 |
Intermediate Similarity | 0.731 | NPC277710 |
Intermediate Similarity | 0.731 | NPC473785 |
Intermediate Similarity | 0.7306 | NPC477165 |
Intermediate Similarity | 0.7306 | NPC191653 |
Intermediate Similarity | 0.7306 | NPC99613 |
Intermediate Similarity | 0.7306 | NPC329992 |
Intermediate Similarity | 0.7306 | NPC175477 |
Intermediate Similarity | 0.7306 | NPC49487 |
Intermediate Similarity | 0.73 | NPC105591 |
Intermediate Similarity | 0.7296 | NPC66820 |
Intermediate Similarity | 0.7296 | NPC176246 |
Intermediate Similarity | 0.7296 | NPC92403 |
Intermediate Similarity | 0.7296 | NPC324220 |
Intermediate Similarity | 0.7296 | NPC475233 |
Intermediate Similarity | 0.7296 | NPC170018 |
Intermediate Similarity | 0.7296 | NPC76112 |
Intermediate Similarity | 0.7296 | NPC312630 |
Intermediate Similarity | 0.7292 | NPC30027 |
Intermediate Similarity | 0.7292 | NPC272502 |
Intermediate Similarity | 0.7292 | NPC125465 |
Intermediate Similarity | 0.7292 | NPC477835 |
Intermediate Similarity | 0.7291 | NPC70290 |
Intermediate Similarity | 0.7291 | NPC14622 |
Intermediate Similarity | 0.7291 | NPC124302 |
Intermediate Similarity | 0.7291 | NPC215098 |
Intermediate Similarity | 0.7291 | NPC46744 |
Intermediate Similarity | 0.7291 | NPC73020 |
Intermediate Similarity | 0.7286 | NPC224557 |
Intermediate Similarity | 0.7286 | NPC292706 |
Intermediate Similarity | 0.7282 | NPC476152 |
Intermediate Similarity | 0.7282 | NPC199357 |
Intermediate Similarity | 0.7282 | NPC476311 |
Intermediate Similarity | 0.7273 | NPC18306 |
Intermediate Similarity | 0.7273 | NPC265795 |
Intermediate Similarity | 0.7273 | NPC315221 |
Intermediate Similarity | 0.7268 | NPC282335 |
Intermediate Similarity | 0.7268 | NPC298778 |
Intermediate Similarity | 0.7268 | NPC478021 |
Intermediate Similarity | 0.7268 | NPC218300 |
Intermediate Similarity | 0.7263 | NPC316457 |
Intermediate Similarity | 0.7263 | NPC165549 |
Intermediate Similarity | 0.7259 | NPC477683 |
Intermediate Similarity | 0.7259 | NPC477682 |
Intermediate Similarity | 0.7258 | NPC24232 |
Intermediate Similarity | 0.7258 | NPC40033 |
Intermediate Similarity | 0.7255 | NPC470197 |
Intermediate Similarity | 0.7255 | NPC470195 |
Intermediate Similarity | 0.7255 | NPC470194 |
Intermediate Similarity | 0.7255 | NPC470196 |
Intermediate Similarity | 0.7255 | NPC470198 |
Intermediate Similarity | 0.7255 | NPC282474 |
Intermediate Similarity | 0.7255 | NPC314687 |
Intermediate Similarity | 0.7255 | NPC470200 |
Intermediate Similarity | 0.7255 | NPC470193 |
Intermediate Similarity | 0.7255 | NPC316274 |
Intermediate Similarity | 0.7254 | NPC218226 |
Intermediate Similarity | 0.7254 | NPC234331 |
Intermediate Similarity | 0.7254 | NPC129578 |
Intermediate Similarity | 0.7253 | NPC49282 |
Intermediate Similarity | 0.7253 | NPC171656 |
Intermediate Similarity | 0.7249 | NPC326084 |
Intermediate Similarity | 0.7245 | NPC307754 |
Intermediate Similarity | 0.7245 | NPC63105 |
Intermediate Similarity | 0.7245 | NPC146803 |
Intermediate Similarity | 0.7245 | NPC223735 |
Intermediate Similarity | 0.724 | NPC478022 |
Intermediate Similarity | 0.724 | NPC478026 |
Intermediate Similarity | 0.724 | NPC478020 |
Intermediate Similarity | 0.7236 | NPC473631 |
Intermediate Similarity | 0.7236 | NPC475656 |
Intermediate Similarity | 0.7236 | NPC473717 |
Intermediate Similarity | 0.7236 | NPC475148 |
Intermediate Similarity | 0.7236 | NPC475662 |
Intermediate Similarity | 0.7236 | NPC478001 |
Intermediate Similarity | 0.7236 | NPC293227 |
Intermediate Similarity | 0.7234 | NPC470625 |
Intermediate Similarity | 0.7234 | NPC313299 |
Intermediate Similarity | 0.7234 | NPC146211 |
Intermediate Similarity | 0.7234 | NPC474983 |
Intermediate Similarity | 0.7233 | NPC328700 |
Intermediate Similarity | 0.7233 | NPC119818 |
Intermediate Similarity | 0.7233 | NPC202771 |
Intermediate Similarity | 0.7233 | NPC2173 |
Intermediate Similarity | 0.7231 | NPC158226 |
Intermediate Similarity | 0.7231 | NPC472620 |
Intermediate Similarity | 0.7231 | NPC294501 |
Intermediate Similarity | 0.7231 | NPC475669 |
Intermediate Similarity | 0.7231 | NPC315619 |
Intermediate Similarity | 0.7227 | NPC316461 |
Intermediate Similarity | 0.7225 | NPC216752 |
Intermediate Similarity | 0.7222 | NPC84494 |
Intermediate Similarity | 0.7222 | NPC72783 |
Intermediate Similarity | 0.7222 | NPC245059 |
Intermediate Similarity | 0.722 | NPC120671 |
Intermediate Similarity | 0.722 | NPC226652 |
Intermediate Similarity | 0.722 | NPC314100 |
Intermediate Similarity | 0.722 | NPC72788 |
TTD   | DIB016146 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 729.31 |
ALogP   | -0.8547 |
MLogP   | 4.65 |
XLogP   | 4.659 |
HDA   | 10 |
HBD   | 0 |
Rotatable Bonds   | 21 |
TPSA   | 150.57 |
RO5 Violation   | 1 |