(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-oxo-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-9-carbaldehyde
PubChem CID: 157009845
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| Compound Synonyms | Kuguacin A |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | HJGYRKQQQWEVSH-YPCDWISISA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | (3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-oxo-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-9-carbaldehyde |
| Description | Kuguacin a is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Kuguacin a can be found in bitter gourd, which makes kuguacin a a potential biomarker for the consumption of this food product. |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 913.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-oxo-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-9-carbaldehyde |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C30H46O4/c1-19(9-8-13-26(2,3)34)20-12-14-29(7)25-23(32)17-22-21(10-11-24(33)27(22,4)5)30(25,18-31)16-15-28(20,29)6/h8,13,17-21,24-25,33-34H,9-12,14-16H2,1-7H3/b13-8+/t19?,20-,21-,24+,25+,28-,29+,30-/m1/s1 |
| Smiles | CC(C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C(=O)C=C4[C@H]3CC[C@@H](C4(C)C)O)C=O)C)C |
| Xlogp | 4.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C30H46O4 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:fooddb_chem_all