7-(Hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol
PubChem CID: 2516
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| Compound Synonyms | Coffeol, 7-(hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol, SCHEMBL19249855, DTXSID30859381, AKOS037514969, NS00018040, 17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol |
|---|---|
| Topological Polar Surface Area | 53.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Description | Cafestol is a diterpene molecule and is a constituent of coffee bean oil. It is found in boiled-type coffee beverages. Possesses hypercholesterolaemic activity. Diterpenoid constitsuents of coffee products are associated with cardiotoxic props. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol |
| Nih Violation | False |
| Class | Naphthofurans |
| Xlogp | 3.3 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Molecular Formula | C20H28O3 |
| Inchi Key | DNJVYWXIDISQRD-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Cafesterol, Coffeol |
| Compound Name | 7-(Hydroxymethyl)-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-ol |
| Kingdom | Organic compounds |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3 |
| Smiles | CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Naphthofurans |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:fooddb_chem_all