Cyrtominetin
PubChem CID: 125309
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| Compound Synonyms | Cyrtominetin, 95272-99-4, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one, 3-hydroxyfarrerol, Idb 1031, MEGxp0_000359, SCHEMBL1201687, CHEMBL1224646, DTXSID80915042, AESMRHCYHARBLU-UHFFFAOYSA-N, EINECS 305-910-4, LMPK12140413, NS00120042, (1)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-4-benzopyrone, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-, (+-)- |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AESMRHCYHARBLU-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.583 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.027 |
| Compound Name | Cyrtominetin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.12460275652174 |
| Inchi | InChI=1S/C17H16O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)9-3-4-10(18)11(19)5-9/h3-5,13,18-19,21-22H,6H2,1-2H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cyrtomium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all