Hematoxylol
PubChem CID: 15081175
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| Compound Synonyms | hematoxylol, 5,6,14,15-tetrahydroxy-8-oxatricyclo(10.4.0.02,7)hexadeca-1(16),2(7),3,5,12,14-hexaen-10-one, 5,6,14,15-tetrahydroxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-10-one, CHEMBL475940 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C2CCCCC2C1 |
| Deep Smiles | O=CCOcc-ccC8)ccO)cc6)O))))))cccc6O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1COC2CCCCC2C2CCCCC2C1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12931, P35968, P10721, P00533, P11362, P21802, P08581 |
| Iupac Name | 5,6,14,15-tetrahydroxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-10-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O6 |
| Scaffold Graph Node Bond Level | O=C1COc2ccccc2-c2ccccc2C1 |
| Inchi Key | LEPIYKZUVABWRZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | hematoxylol a |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cO, cOC |
| Compound Name | Hematoxylol |
| Exact Mass | 288.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 288.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H12O6/c16-8-3-7-4-12(18)13(19)5-10(7)9-1-2-11(17)14(20)15(9)21-6-8/h1-2,4-5,17-20H,3,6H2 |
| Smiles | C1C(=O)COC2=C(C=CC(=C2O)O)C3=CC(=C(C=C31)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Haematoxylum Campechianum (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Ocimum Campechianum (Plant) Rel Props:Reference: