Saponin D
PubChem CID: 131752825
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| Compound Synonyms | Saponin D, CHEBI:172857, DTXSID201101029, 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol, 79190-14-0, I(2)-D-Glucopyranoside, (3I(2),16I(2),23R)-20-[(6-deoxy-I+/--L-mannopyranosyl)oxy]-16,23:16,30-diepoxydammar-24-en-3-yl 2-O-(6-deoxy-I+/--L-mannopyranosyl)- |
|---|---|
| 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(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5C(CC6CCCCC6)CCCC56CCC43C6)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OCCOCOCCCCCC6C)C))CCCC6CCCC6COCC5)C6CC)CCO6)C=CC)C)))))OCOCC)CCC6O))O))O))))))))))))))))C)))))C))))))CCC6O))O))OCOCC)CCC6O))O))O |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Hovenia dulcis (raisin tree) |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5C(OC6CCCCO6)CCOC56CC43CO6)C2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H78O17 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5C(OC6CCCCO6)CCOC56CC43CO6)C2)OC1 |
| Inchi Key | FJESIUXDUUJRCG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | Convallasaponin a, Saponin D, saponin d |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | Saponin D |
| Exact Mass | 926.524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 926.524 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 927.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C48H78O17/c1-21(2)16-24-17-46(9,65-41-37(57)34(54)31(51)23(4)60-41)39-25-10-11-28-44(7)14-13-29(43(5,6)27(44)12-15-45(28,8)47(25)19-48(39,64-24)58-20-47)62-42-38(35(55)32(52)26(18-49)61-42)63-40-36(56)33(53)30(50)22(3)59-40/h16,22-42,49-57H,10-15,17-20H2,1-9H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)OC9C(C(C(C(O9)C)O)O)O)C)CO)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 Hovenia Dulcis (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Neonauclea Purpurea (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Putranjiva Roxburghii (Plant) Rel Props:Reference:ISBN:9788172360481