Ethylidene-6,6'-Biplumbagin
PubChem CID: 14163338
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| Compound Synonyms | Ethylidene-6,6'-Biplumbagin, 5-hydroxy-6-(1-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)ethyl)-2-methylnaphthalene-1,4-dione, 5-hydroxy-6-[1-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-2-methylnaphthalene-1,4-dione, CHEMBL2023570 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-6-[1-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C24H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIJWTOJFMIXPTB-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.643 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.433 |
| Compound Name | Ethylidene-6,6'-Biplumbagin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.251992400000002 |
| Inchi | InChI=1S/C24H18O6/c1-10-8-17(25)19-15(21(10)27)6-4-13(23(19)29)12(3)14-5-7-16-20(24(14)30)18(26)9-11(2)22(16)28/h4-9,12,29-30H,1-3H3 |
| Smiles | CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C(C)C3=C(C4=C(C=C3)C(=O)C(=CC4=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Alluaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all