Trichonin
PubChem CID: 5458918
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| Compound Synonyms | TRICHONIN, NSC381059, CHEMBL1988628, NSC-381059, NCI60_003610 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 |
| Np Classifier Class | Cucurbitane triterpenoids, Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | OCCOCOCCOCO[C@H]CC[C@][C@H]C6C)C))CC[C@@H]C6=CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=O)CO)C)C))))O))C))))))C)))))))))C))))))CCC6O))O))O)))))))CCC6O))O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (6S)-2,5-dihydroxy-2-methyl-6-[(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H70O14 |
| Scaffold Graph Node Bond Level | C1=C2C3CCC(OC4CCCC(COC5CCCCO5)O4)CC3CCC2C2CCCC2C1 |
| Inchi Key | UTLMKDSLDXMRLW-CQPFYUCGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | 22,25-dihydroxy-24-keto-lanost-9(11)-en-3-o-β-d-glucopyranosyl(1→6)-β-d-glucopyranoside (trichonin), trichonin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC(C)OC |
| Compound Name | Trichonin |
| Exact Mass | 798.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 799.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H70O14/c1-20(24(44)17-28(45)39(4,5)52)21-11-15-42(8)23-9-10-27-38(2,3)29(13-14-40(27,6)22(23)12-16-41(21,42)7)56-37-35(51)33(49)31(47)26(55-37)19-53-36-34(50)32(48)30(46)25(18-43)54-36/h12,20-21,23-27,29-37,43-44,46-52H,9-11,13-19H2,1-8H3/t20-,21+,23+,24?,25?,26?,27-,29-,30?,31?,32?,33?,34?,35?,36?,37?,40+,41+,42-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C)C(CC(=O)C(C)(C)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 Trichosanthes Tricuspidata (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042114