Cycloartobiloxanthone
PubChem CID: 10342859
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| Compound Synonyms | cycloartobiloxanthone, 12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-one, 12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo(15.6.1.02,15.04,13.05,10.020,24)tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-one, flavonoid cycloartobiloxanthone, CHEMBL516519, CHEBI:169869, 121748-26-3, LMPK12111514 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CCCCC3C2CC2C1CC1CCC3CCCC2C31 |
| Np Classifier Class | Flavones |
| Deep Smiles | OcccO)ccc6-coccC=CCOc6ccc%10c=O)c%14CC%18CO%21)C)C)))))))O)))))C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCC3OCCCC3C2OC2C1CC1COC3CCCC2C13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P19838, Q04206 |
| Iupac Name | 12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3c4c(ccc13)OCC=C4)-c1cccc3c1C(CO3)C2 |
| Inchi Key | OCZFLOUWXXGBPC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cycloartobiloxanthone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Cycloartobiloxanthone |
| Exact Mass | 434.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H22O7/c1-24(2)6-5-10-16(31-24)9-14(27)19-20(29)11-7-12-17-18(22(11)30-21(10)19)13(26)8-15(28)23(17)32-25(12,3)4/h5-6,8-9,12,26-28H,7H2,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Rigidus (Plant) Rel Props:Reference:ISBN:9788185042145