Prosapogenin
PubChem CID: 420552
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| Compound Synonyms | Prosapogenin, 50647-08-0, bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate, NSC124670, bis(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 2,3-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate, CHEMBL1970059, CHEBI:189965, YDQIRODFTJGGMP-UHFFFAOYSA-N, NSC-124670, XP173068, 2,3-Dihydroxy-6b-hydroxymethyl-4,6a,11,11,14b-pentamethyl-2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,12a,14,14a,14b-octadecahydro-1H-picene-4,8a-dicarboxylic acid bis-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl) ester, bis[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 2,3-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 294.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCC2C1CCC1C2CCC2C1CCC1(C(C)CC3CCCCC3)CCCCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOC=O)CCCCC=CCCC6C)CCCC6C)CCCC6C)C=O)OCOCCO))CCC6O))O))O))))))))O))O)))))))))))C6CCCC%10))C)C)))))CO))))))))CCC6O))O))O |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C1CCCC2C1CCC1C2CCC2C1CCC1(C(O)OC3CCCCO3)CCCCC21 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H66O17 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C1CCCC2C1CCC1C3CCC4(C(=O)OC5CCCCO5)CCCCC4C3=CCC12 |
| Inchi Key | YDQIRODFTJGGMP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | prosapogenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)OC(C)=O |
| Compound Name | Prosapogenin |
| Exact Mass | 842.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 842.43 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 843.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H66O17/c1-37(2)10-11-41(36(55)59-34-31(52)29(50)27(48)23(17-44)57-34)12-13-42(18-45)19(20(41)14-37)6-7-24-38(3)15-21(46)32(53)40(5,25(38)8-9-39(24,42)4)35(54)58-33-30(51)28(49)26(47)22(16-43)56-33/h6,20-34,43-53H,7-18H2,1-5H3 |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)C2C1)CO)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C |
| 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 Albizia Julibrissin (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20562005 - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Prattii (Plant) Rel Props:Reference:ISBN:9788185042145