Thapsuine A
PubChem CID: 5458837
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| Compound Synonyms | Thapsuine A, 76429-00-0, NSC357826, DTXSID00420027 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 326.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CCC3CC(CC4CCCCC4)CC(CC4CCC5C(CCC6C5CCC57CCC8(CCCCC85)CCC67)C4)C3)CC2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCC)OCCC6O))O))OCCOCO[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=C[C@@][C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))CO7))))))))))C)))))C))))))CCC6O))OCOCC)CCC6O))O))O)))))))O))))))))))))CCC6O))O))O |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OCC3CC(OC4CCCCO4)CC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)O3)OC2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[2-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[[(1S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H88O21 |
| Scaffold Graph Node Bond Level | C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CC(OC5CCCCO5)CC(COC5CCC(OC6CCCCO6)CO5)O4)CCC3C12 |
| Inchi Key | AGRBCEPQHVINNI-XQGZWKFBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | thapsuine a, thapsuines a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, CO, COC, COC(C)OC |
| Compound Name | Thapsuine A |
| Exact Mass | 1072.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1072.58 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1073.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C54H88O21/c1-24-32(57)35(60)38(63)45(69-24)75-43-34(59)27(21-67-44-40(65)37(62)42(25(2)70-44)74-46-39(64)36(61)33(58)26(20-55)71-46)72-47(41(43)66)73-31-11-12-49(5)28(50(31,6)22-56)9-13-51(7)29(49)10-14-54-30-19-48(3,4)15-17-53(30,23-68-54)18-16-52(51,54)8/h10,14,24-47,55-66H,9,11-13,15-23H2,1-8H3/t24?,25?,26?,27?,28-,29-,30-,31+,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,49+,50+,51-,52+,53-,54+/m1/s1 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(OC(C2O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4C=C[C@@]67[C@]5(CC[C@@]8([C@H]6CC(CC8)(C)C)CO7)C)C)C)COC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Verbascum Chinense (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Verbascum Thapsus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042114