2-Isoprenylemodin
PubChem CID: 442750
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| Compound Synonyms | 2-Isoprenylemodin, 82345-58-2, 2-isopentenylemodine, 1,3,8-trihydroxy-6-methyl-2-(3-methylbut-2-enyl)anthracene-9,10-dione, CHEBI:1177, SCHEMBL4740670, DTXSID30331935, LMPK13040010, Q27105418 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,8-trihydroxy-6-methyl-2-(3-methylbut-2-enyl)anthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQTDARJAYXTHNU-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.319 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.73 |
| Compound Name | 2-Isoprenylemodin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0842258000000005 |
| Inchi | InChI=1S/C20H18O5/c1-9(2)4-5-11-14(21)8-13-17(19(11)24)20(25)16-12(18(13)23)6-10(3)7-15(16)22/h4,6-8,21-22,24H,5H2,1-3H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)CC=C(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients