Islandicin 4-methyl ether
PubChem CID: 11119613
Connections displayed (default: 10).
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| Compound Synonyms | islandicin 4-methyl ether, CHEMBL478711 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNCFIAAUBKRACV-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -6.134 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.832 |
| Compound Name | Islandicin 4-methyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8745125428571425 |
| Inchi | InChI=1S/C16H12O5/c1-7-6-10(18)12-13(16(7)21-2)14(19)8-4-3-5-9(17)11(8)15(12)20/h3-6,17-18H,1-2H3 |
| Smiles | CC1=CC(=C2C(=C1OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Esenbeckia Leiocarpa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Mercurialis Leiocarpa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Psychotria Leiocarpa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Ventilago Calycina (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ventilago Calyculata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ventilago Denticulata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ventilago Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ventilago Maderaspatana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ventilago Madraspatana (Plant) Rel Props:Reference: