Macarangin
PubChem CID: 10047854
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| Compound Synonyms | macarangin, CHEBI:70022, CHEMBL478764, 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, 6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 6-((2E)-3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 6-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, SCHEMBL21065396, BDBM50339155, HY-N12941, LMPK12111980, NSC721161, NSC-721161, 129385-65-5, CS-1068536, Q27138363 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9UNQ0 |
| Iupac Name | 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1422 |
| Xlogp | 6.3 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBIJQAHZUBUPNM-VIZOYTHASA-N |
| Fcsp3 | 0.24 |
| Logs | -2.79 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.191 |
| Compound Name | Macarangin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.048892883870968 |
| Inchi | InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all