Geranyloxyemodin
PubChem CID: 5785070
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| Compound Synonyms | Geranyloxyemodin, 87605-71-8, 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione, 3'-Geranyloxyemodin, NSC336244, GERAMYLOXYEMODIN, CHEMBL1800228, SCHEMBL16226325, SCHEMBL16226326, DTXSID90420955, 3-(3,7-dimethylocta-2,6-dienyloxy)-1,8-dihydroxy-6-methyl-9,10-anthraquinone, NSC-336244, 1,8-dihydroxy-3-geranyloxy-6-methylanthraquinone, 3-geranyloxy-6-methyl-1,8-dihydroxyanthraquinone |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C25H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVTPNJZXKNTJEF-OVCLIPMQSA-N |
| Fcsp3 | 0.28 |
| Logs | -6.55 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.469 |
| Compound Name | Geranyloxyemodin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.292163600000001 |
| Inchi | InChI=1S/C25H26O5/c1-14(2)6-5-7-15(3)8-9-30-17-12-19-23(21(27)13-17)25(29)22-18(24(19)28)10-16(4)11-20(22)26/h6,8,10-13,26-27H,5,7,9H2,1-4H3/b15-8+ |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC/C=C(\C)/CCC=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vismia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all