Hovenoside I
PubChem CID: 131751657
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| Compound Synonyms | Hovenoside I |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2CC2CCCCC2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OCCOCOCCO)COCC6OCOCCCC6O))O))O)))))))OCCCCCC6C)C))CCCC6CCCC6COCC5)C6CC)O)CCO6)C=CC)C)))))))))))))))C)))))C))))))))))))CCC6O))O))O |
| Heavy Atom Count | 63.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of leaves of Hovenia dulcis (raisin tree) |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H74O17 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 |
| Inchi Key | DZAMLDNPMAQVFR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | Hovenoside I, hovenoside i |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | Hovenoside I |
| Kingdom | Organic compounds |
| Exact Mass | 898.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 899.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C46H74O17/c1-21(2)14-22-15-44(7,55)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,63-22)58-20-45)60-40-36(62-38-33(53)30(50)24(48)17-56-38)35(25(49)18-57-40)61-39-34(54)32(52)31(51)26(16-47)59-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3 |
| Smiles | CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(CO9)O)O)O)C)(C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hovenia Acerba (Plant) Rel Props:Reference:ISBN:9788172360481