5a,8-Methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b-decahydro-7-hydroxy-10b-methyl-, (3balpha,5abeta,7beta,8beta,10aalpha,10bbeta)-
PubChem CID: 4480653
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| Compound Synonyms | 116297-31-5, 17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-ol, 5a,8-Methano-5aH-cyclohepta(5,6)naphtho(2,1-b)furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b-decahydro-7-hydroxy-10b-methyl-, (3balpha,5abeta,7beta,8beta,10aalpha,10bbeta)-, 5a,8-Methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b-decahydro-7-hydroxy-10b-methyl-, (3balpha,5abeta,7beta,8beta,10aalpha,10bbeta)-, SCHEMBL19239956, DTXSID601100380, 17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol, AKOS037514970, DB-055207, NS00018058, 5a,8-Methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b-decahydro-7-hydroxy-10b-methyl-, (3bI+/-,5aI(2),7I(2),8I(2),10aI+/-,10bI(2))- |
|---|---|
| Topological Polar Surface Area | 53.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | JEKMKNDURXDJAD-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | Kahweol |
| Heavy Atom Count | 23.0 |
| Compound Name | 5a,8-Methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol, 3b,4,5,6,7,8,9,10,10a,10b-decahydro-7-hydroxy-10b-methyl-, (3balpha,5abeta,7beta,8beta,10aalpha,10bbeta)- |
| Description | Present in boiled type-coffee beverages. May possess hypercholesterolaemic activity. Constit of coffee bean oil Kahweol is a diterpene molecule found in the beans of Coffea arabica. It is structurally related to cafestol. |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| 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),6,10-trien-17-ol |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C20H26O3/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/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3 |
| Smiles | CC12C=CC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3 |
| Xlogp | 3.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H26O3 |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:fooddb_chem_all