2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
PubChem CID: 73744218
Connections displayed (default: 10).
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Description | Constituent of Momordica charantia (bitter melon). Momorcharaside B is found in bitter gourd and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal glycosides |
| Molecular Formula | C36H62O10 |
| Inchi Key | BQQVUJRUVFZIJJ-UHFFFAOYSA-N |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | Momorcharaside B, Momorcharaside b |
| Compound Name | 2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol |
| Kingdom | Organic compounds |
| Exact Mass | 654.434 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 654.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 654.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C36H62O10/c1-18(25(38)28(41)30(43)33(4,5)44)19-13-14-36(8)23-11-9-20-21(34(23,6)15-16-35(19,36)7)10-12-24(32(20,2)3)46-31-29(42)27(40)26(39)22(17-37)45-31/h9,18-19,21-31,37-44H,10-17H2,1-8H3 |
| Smiles | CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cucurbitacin glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:fooddb_chem_all