Momordicoside E
PubChem CID: 131751850
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| Compound Synonyms | Momordicoside E, CHEBI:191776, DTXSID701105426, (3I(2),9I(2),10I+/-)-3-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-4,4,9,14-tetramethyl-19-norpregn-5-ene-20-carboxaldehyde, 2-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal, 78887-74-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | O=CCCCCCC5C)CCCC6CC=CC6CCCC6C)C))OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O))))))))))))))C)))))C)))))C |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Momordica charantia (bitter melon). Momordicoside E is found in bitter gourd and fruits. |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H60O12 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCC(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | JSJMNXVHBCPZCJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | Momordicoside E, momordicoside e |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CC=O, CO, COC(C)OC |
| Compound Name | Momordicoside E |
| Kingdom | Organic compounds |
| Exact Mass | 696.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.408 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 696.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H60O12/c1-18(15-38)19-11-12-37(6)24-9-7-20-21(35(24,4)13-14-36(19,37)5)8-10-25(34(20,2)3)49-33-31(45)29(43)27(41)23(48-33)17-46-32-30(44)28(42)26(40)22(16-39)47-32/h7,15,18-19,21-33,39-45H,8-14,16-17H2,1-6H3 |
| Smiles | CC(C=O)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Steroidal glycosides |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:fooddb_chem_all