Curcolone
PubChem CID: 5316208
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| Compound Synonyms | Curcolone, Nehipetol, 1a-Hydroxyfuranoeudesm-4-en-6-one, 8-hydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one, 8-hydroxy-3,5,8a-trimethyl-4H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-one, 17015-43-9, (8S)-7,8,8a,9-Tetrahydro-8-hydroxy-3,5,8aalpha-trimethylnaphtho[2,3-b]furan-4(6H)-one, 8-hydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo(f)(1)benzofuran-4-one, 8-hydroxy-3,5,8a-trimethyl-4H,6H,7H,8H,8aH,9H-naphtho(2,3-b)furan-4-one, CHEBI:178146, 8-hydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[][1]benzouran-4-one, (8S-cis)-7,8,8a,9-Tetrahydro-8-hydroxy-3,5,8a-trimethylnaphtho[2,3-b]furan-4(6H)-one |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Description | Constituent of Curcuma zedoaria (zedoary) |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFIXJSCFTAVWBW-UHFFFAOYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.976 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.871 |
| Synonyms | (8S-cis)-7,8,8a,9-Tetrahydro-8-hydroxy-3,5,8a-trimethylnaphtho[2,3-b]furan-4(6H)-one, 1a-Hydroxyfuranoeudesm-4-en-6-one, Nehipetol, (8S-cis)-7,8,8a,9-tetrahydro-8-Hydroxy-3,5,8a-trimethylnaphtho[2,3-b]furan-4(6H)-one |
| Compound Name | Curcolone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.8452527555555553 |
| Inchi | InChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)6-10-12(9(2)7-18-10)14(17)13(8)15/h7,11,16H,4-6H2,1-3H3 |
| Smiles | CC1=C2C(=O)C3=C(CC2(C(CC1)O)C)OC=C3C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Strychnos Froesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all