Melongoside H
PubChem CID: 3826176
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Melongoside H, Zingiberenin A, DTXSID201108275, 89203-43-0, (3I(2),25R)-Spirost-5-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a3)-O-[I(2)-D-glucopyranosyl-(1a2)]-I(2)-D-glucopyranoside |
|---|---|
| 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(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2CC2CCCCC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))CCC6O))OCOCC)CCC6O))O))O)))))))OCOCCO))CCC6O))O))O |
| Heavy Atom Count | 62.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Solanum melongena (aubergine). Melongoside H is found in fruits and eggplant. |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2OC2CCCCO2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H72O17 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Inchi Key | DAIAMOGGSOXZSO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | Melongoside H, Zingiberenin A, Zingiberenin a, melongoside h |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | Melongoside H |
| Kingdom | Organic compounds |
| Exact Mass | 884.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 884.477 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 885.0 |
| 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/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-37(54)35(52)32(49)28(16-46)58-41)38(33(50)29(17-47)59-42)60-40-36(53)34(51)31(48)21(3)56-40/h6,19-21,23-42,46-54H,7-18H2,1-5H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Steroidal saponins |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Reference:ISBN:9788185042138