Thunberginol E
PubChem CID: 10040569
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| Compound Synonyms | THUNBERGINOL E, 77N5TN6EJP, 147517-08-6, UNII-77N5TN6EJP, (3R)-3,4-Dihydro-6,8-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one, 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-, (3R)-, 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-, (R)-, MLS002473245, CHEMBL421486, HS-4, DTXSID10745450, HMS2205K05, SMR001397332, Q3526036, (3R)-6,8-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-one, (3R)-6,8-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q96QE3, Q9UNA4, Q63470, O75496, P38398, Q03431 |
| Iupac Name | (3R)-6,8-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZKMQBPFGDJUFV-CQSZACIVSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.384 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.545 |
| Compound Name | Thunberginol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7434847636363635 |
| Inchi | InChI=1S/C16H14O6/c1-21-13-3-2-8(5-11(13)18)14-6-9-4-10(17)7-12(19)15(9)16(20)22-14/h2-5,7,14,17-19H,6H2,1H3/t14-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all