Calozeyloxanthone
PubChem CID: 5495849
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| Compound Synonyms | Calozeyloxanthone, 78859-48-0, (2)Benzopyrano(4,3-a)xanthen-14(4H)-one, 3,4a,5,14c-tetrahydro-11,13-dihydroxy-2,5,5-trimethyl-, cis-, (4aS,14cR)-11,13-dihydroxy-2,5,5-trimethyl-3,4,4a,14c-tetrahydroisochromeno[4,3-a]xanthen-14-one, DTXSID30229343, (4aS,14cR)-11,13-dihydroxy-2,5,5-trimethyl-3,4,4a,14c-tetrahydroisochromeno(4,3-a)xanthen-14-one, [2]Benzopyrano[4,3-a]xanthen-14(4H)-one, 3,4a,5,14c-tetrahydro-11,13-dihydroxy-2,5,5-trimethyl-, cis-, DTXCID50151834 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC3CCC4CCCCC4C3C21 |
| Np Classifier Class | Methyl xanthones |
| Deep Smiles | CC=C[C@@H][C@H]CC6))CC)C)Occ6cccc6))occc6=O))cO)ccc6)O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCC3OCC4CCCCC4C3C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,14cR)-11,13-dihydroxy-2,5,5-trimethyl-3,4,4a,14c-tetrahydroisochromeno[4,3-a]xanthen-14-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccc3c(c12)C1C=CCCC1CO3 |
| Inchi Key | RBXROYGIOKBJIU-KGLIPLIRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | calozeyloxanthone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC, c=O, cO, cOC, coc |
| Compound Name | Calozeyloxanthone |
| Exact Mass | 378.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H22O5/c1-11-4-5-14-13(8-11)19-17(28-23(14,2)3)7-6-16-21(19)22(26)20-15(25)9-12(24)10-18(20)27-16/h6-10,13-14,24-25H,4-5H2,1-3H3/t13-,14+/m1/s1 |
| Smiles | CC1=C[C@@H]2[C@H](CC1)C(OC3=C2C4=C(C=C3)OC5=CC(=CC(=C5C4=O)O)O)(C)C |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Polyanthum (Plant) Rel Props:Reference:ISBN:9770972795006