4-(2,4-dimethylpent-3-en-2-yl)-1,6,7-trihydroxy-3-methyl-9H-xanthen-9-one
PubChem CID: 44419437
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| Compound Synonyms | CHEMBL218383, BDBM50193722, 4-(2,4-dimethylpent-3-en-2-yl)-1,6,7-trihydroxy-3-methyl-9H-xanthen-9-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P35610, O75908 |
| Iupac Name | 4-(2,4-dimethylpent-3-en-2-yl)-1,6,7-trihydroxy-3-methylxanthen-9-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1214, NPT2584 |
| Xlogp | 5.6 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFCORSRKGHOBIS-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.448 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.335 |
| Compound Name | 4-(2,4-dimethylpent-3-en-2-yl)-1,6,7-trihydroxy-3-methyl-9H-xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.18455393846154 |
| Inchi | InChI=1S/C21H22O5/c1-10(2)9-21(4,5)18-11(3)6-15(24)17-19(25)12-7-13(22)14(23)8-16(12)26-20(17)18/h6-9,22-24H,1-5H3 |
| Smiles | CC1=CC(=C2C(=C1C(C)(C)C=C(C)C)OC3=CC(=C(C=C3C2=O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all